CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185203_s0 (99859)

Formula C₄₆H₇₄O₁₇

MW 899.08

InChIKey WGFGSGMOAHUFDZ-MPMZVGHZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 63

Number_Rings 8

Number_Bonds 144

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 22

ONatoms 17

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 2.22

logP 0.9552

PSA 274.75

MR 223.028

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -774.29786

PM7_Total_Energy_ev -11669.92929

PM7_Electronic_Energy_ev -171027.38787

PM7_Dipole_Debye 4.94874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev 0.522

PM7_COSMO_Area_square_ang 689.35

PM7_COSMO_Volue_cubic_ang 1081.18

PM7_Electron_Affinity_ev -0.522

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 9.654

PM7_Global_Hardness_ev 4.827

PM7_Global_Softness_ev 0.20716801325875284

PM7_Chemical_Potential_ev -4.305

PM7_Electronigativity_ev 4.305

PM7_Back_Donation_Energy_ev -1.20675

PM7_Electrophilicity_ev 1.919724984462399

OPENEYE_Name (4~{a}~{S},5~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{R},12~{a}~{R},14~{b}~{R})-10-[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(2~{R},3~{S},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid

SMILES C1=C2C3CC(CCC3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)O)O)O)C)C)C)O)C(=O)O)(C)C

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)CO[C@H]1OC[C@@H]([C@@H]([C@@H]1O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)C[C@H]([C@]1([C@@H]2CC(C)(C)CC1)C(=O)O)O)C)C

InChI 1/C46H74O17/c1-41(2)14-15-46(40(56)57)22(16-41)21-8-9-27-43(5)12-11-29(42(3,4)26(43)10-13-44(27,6)45(21,7)17-28(46)49)62-38-35(55)33(53)32(52)25(61-38)20-60-39-36(31(51)24(48)19-59-39)63-37-34(54)30(50)23(47)18-58-37/h8,22-39,47-55H,9-20H2,1-7H3,(H,56,57)/f/h56H

InChI_3D 1S/C46H74O17/c1-41(2)14-15-46(40(56)57)22(16-41)21-8-9-27-43(5)12-11-29(42(3,4)26(43)10-13-44(27,6)45(21,7)17-28(46)49)62-38-35(55)33(53)32(52)25(61-38)20-60-39-36(31(51)24(48)19-59-39)63-37-34(54)30(50)23(47)18-58-37/h8,22-39,47-55H,9-20H2,1-7H3,(H,56,57)/t22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,43+,44-,45-,46+/m1/s1

AuxInfo 1/1/N:42,43,44,45,40,41,39,1,4,5,6,9,8,10,7,11,12,13,14,46,2,15,20,21,29,17,16,19,18,22,23,25,24,26,27,28,30,31,32,3,37,38,35,36,33,34,53,54,52,55,56,58,57,59,60,47,51,48,49,63,50,61,62/E:(1,2)(3,4)(56,57)/F:42,43,44,45,40,41,39,1,4,5,6,9,8,10,7,11,12,13,14,46,2,15,20,21,29,17,16,19,18,22,23,25,24,26,27,28,30,31,32,3,37,38,35,36,33,34,53,54,52,55,56,58,57,59,60,51,47,48,49,63,50,61,62/E:(1,2)(3,4)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;;;s2s11;s4;s5;s6;s12;s13;s14;s20;s21;;s24;s22;s24;s23;s25;s26;s27;s28;s2s12;s3s7s15s19;s9s16s17;s8s16s33;s10s11;s17s18;s33;s35;s36;s37;s37;s38;s38;s29;d3;s13s30;s14s32;s29s31;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s18s31;s28s30;s32s46;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:10.1886,3.5214,0;11.1814,3.3357,0;14.5705,3.6204,0;9.5287,2.7546,0;10.5477,-.1138,0;7.5741,.4536,0;13.5118,4.7132,0;11.2041,.6588,0;8.2288,1.2113,0;13.1632,5.6745,0;11.4964,5.0735,0;12.5341,2.189,0;-.8675,1.5027,0;3.5592,5.0779,0;11.8403,4.1126,0;9.866,1.7926,0;9.5466,.0775,0;7.9059,-.4994,0;13.1948,2.9711,0;-.8675,.4975,0;2.6902,5.5831,0;;1.8241,5.0831,0;4.1969,-.8062,0;4.2029,.1939,0;.8675,.4975,0;5.057,-1.3163,0;1.8182,4.0831,0;5.0778,.6887,0;.8675,1.5027,0;5.932,-.8215,0;2.6872,3.578,0;11.5219,2.379,0;12.8486,3.9324,0;9.2115,1.0253,0;10.8638,1.6117,0;12.154,5.8522,0;8.8938,-.684,0;10.5387,2.5615,0;8.5604,.2663,0;10.2168,.8492,0;12.7541,7.4961,0;10.6403,6.7303,0;8.2783,-2.3222,0;10.4002,-1.5747,0;3.9622,2.037,0;14.9081,2.6791,0;0,2.0104,0;3.5622,4.0728,0;5.9468,.1836,0;15.2169,4.3833,0;14.3152,1.6268,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.1236,-1.3417,0;.0995,4.786,0;3.5822,-2.4446,0;2.4774,-.0981,0;1.8525,.6702,0;6.1687,-2.6679,0;6.9189,-.6604,0;1.2132,2.441,0;3.3247,2.8075,0;10.0229,3.9932,0;9.212,3.1415,0;9.0927,2.5098,0;10.3713,-.5817,0;10.9785,-.3676,0;7.2583,.8412,0;7.1376,.2098,0;13.8315,4.3287,0;13.9455,4.962,0;11.5231,.2738,0;11.6386,.9062,0;8.406,1.6788,0;7.7993,1.4672,0;13.6556,5.761,0;13.1633,6.1745,0;11.1765,5.4578,0;11.0622,4.8255,0;12.3591,1.7206,0;12.9656,1.9364,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.7307,5.5476,0;4.0517,4.9916,0;12.0096,3.6421,0;9.3745,1.8843,0;9.055,.1692,0;7.9001,-.9994,0;13.6286,3.2196,0;-1.36,.5838,0;3.0123,5.9655,0;-.321,-.3833,0;1.654,5.5533,0;3.7052,-.7154,0;4.0356,.665,0;1.0376,.0273,0;4.7315,-1.6959,0;1.3262,4.1724,0;5.4011,1.0702,0;1.3597,1.4149,0;6.0979,-1.2931,0;2.364,3.1965,0;10.63,3.0531,0;10.4475,2.0699,0;10.0471,2.6527,0;8.1809,.5919,0;8.9399,-.0592,0;8.2349,-.1132,0;9.8356,1.1726,0;10.5981,.5257,0;9.8934,.4679,0;13.2238,7.3247,0;12.2844,7.6676,0;12.9255,7.9658,0;10.8912,7.1628,0;10.3894,6.2978,0;10.2078,6.9812,0;7.8103,-2.1464,0;8.7464,-2.4981,0;8.1025,-2.7903,0;10.1457,-2.0051,0;10.6547,-1.1444,0;10.8306,-1.8292,0;4.3475,2.3558,0;3.577,1.7183,0;15.7089,4.2942,0;14.1426,1.1575,0;-1.9551,-1.2359,0;1.7382,7.3945,0;.9521,-1.8113,0;-.2204,5.1703,0;3.089,-2.5266,0;2.3031,-.5667,0;2.0239,1.1399,0;5.993,-3.136,0;

Duplicates ChEBI185203_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185203_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185203_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185203_s0.sdf

Formula	C₄₆H₇₄O₁₇
MW	899.08
InChIKey	WGFGSGMOAHUFDZ-MPMZVGHZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	63
Number_Rings	8
Number_Bonds	144
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	22
ONatoms	17
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	2.22
logP	0.9552
PSA	274.75
MR	223.028
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-774.29786
PM7_Total_Energy_ev	-11669.92929
PM7_Electronic_Energy_ev	-171027.38787
PM7_Dipole_Debye	4.94874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	0.522
PM7_COSMO_Area_square_ang	689.35
PM7_COSMO_Volue_cubic_ang	1081.18
PM7_Electron_Affinity_ev	-0.522
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	9.654
PM7_Global_Hardness_ev	4.827
PM7_Global_Softness_ev	0.20716801325875284
PM7_Chemical_Potential_ev	-4.305
PM7_Electronigativity_ev	4.305
PM7_Back_Donation_Energy_ev	-1.20675
PM7_Electrophilicity_ev	1.919724984462399
OPENEYE_Name	(4~{a}~{S},5~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{R},12~{a}~{R},14~{b}~{R})-10-[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(2~{R},3~{S},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILES	C1=C2C3CC(CCC3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)O)O)O)C)C)C)O)C(=O)O)(C)C
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)CO[C@H]1OC[C@@H]([C@@H]([C@@H]1O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)C[C@H]([C@]1([C@@H]2CC(C)(C)CC1)C(=O)O)O)C)C
InChI	1/C46H74O17/c1-41(2)14-15-46(40(56)57)22(16-41)21-8-9-27-43(5)12-11-29(42(3,4)26(43)10-13-44(27,6)45(21,7)17-28(46)49)62-38-35(55)33(53)32(52)25(61-38)20-60-39-36(31(51)24(48)19-59-39)63-37-34(54)30(50)23(47)18-58-37/h8,22-39,47-55H,9-20H2,1-7H3,(H,56,57)/f/h56H
InChI_3D	1S/C46H74O17/c1-41(2)14-15-46(40(56)57)22(16-41)21-8-9-27-43(5)12-11-29(42(3,4)26(43)10-13-44(27,6)45(21,7)17-28(46)49)62-38-35(55)33(53)32(52)25(61-38)20-60-39-36(31(51)24(48)19-59-39)63-37-34(54)30(50)23(47)18-58-37/h8,22-39,47-55H,9-20H2,1-7H3,(H,56,57)/t22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,43+,44-,45-,46+/m1/s1
AuxInfo	1/1/N:42,43,44,45,40,41,39,1,4,5,6,9,8,10,7,11,12,13,14,46,2,15,20,21,29,17,16,19,18,22,23,25,24,26,27,28,30,31,32,3,37,38,35,36,33,34,53,54,52,55,56,58,57,59,60,47,51,48,49,63,50,61,62/E:(1,2)(3,4)(56,57)/F:42,43,44,45,40,41,39,1,4,5,6,9,8,10,7,11,12,13,14,46,2,15,20,21,29,17,16,19,18,22,23,25,24,26,27,28,30,31,32,3,37,38,35,36,33,34,53,54,52,55,56,58,57,59,60,51,47,48,49,63,50,61,62/E:(1,2)(3,4)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;;;s2s11;s4;s5;s6;s12;s13;s14;s20;s21;;s24;s22;s24;s23;s25;s26;s27;s28;s2s12;s3s7s15s19;s9s16s17;s8s16s33;s10s11;s17s18;s33;s35;s36;s37;s37;s38;s38;s29;d3;s13s30;s14s32;s29s31;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s18s31;s28s30;s32s46;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:10.1886,3.5214,0;11.1814,3.3357,0;14.5705,3.6204,0;9.5287,2.7546,0;10.5477,-.1138,0;7.5741,.4536,0;13.5118,4.7132,0;11.2041,.6588,0;8.2288,1.2113,0;13.1632,5.6745,0;11.4964,5.0735,0;12.5341,2.189,0;-.8675,1.5027,0;3.5592,5.0779,0;11.8403,4.1126,0;9.866,1.7926,0;9.5466,.0775,0;7.9059,-.4994,0;13.1948,2.9711,0;-.8675,.4975,0;2.6902,5.5831,0;;1.8241,5.0831,0;4.1969,-.8062,0;4.2029,.1939,0;.8675,.4975,0;5.057,-1.3163,0;1.8182,4.0831,0;5.0778,.6887,0;.8675,1.5027,0;5.932,-.8215,0;2.6872,3.578,0;11.5219,2.379,0;12.8486,3.9324,0;9.2115,1.0253,0;10.8638,1.6117,0;12.154,5.8522,0;8.8938,-.684,0;10.5387,2.5615,0;8.5604,.2663,0;10.2168,.8492,0;12.7541,7.4961,0;10.6403,6.7303,0;8.2783,-2.3222,0;10.4002,-1.5747,0;3.9622,2.037,0;14.9081,2.6791,0;0,2.0104,0;3.5622,4.0728,0;5.9468,.1836,0;15.2169,4.3833,0;14.3152,1.6268,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.1236,-1.3417,0;.0995,4.786,0;3.5822,-2.4446,0;2.4774,-.0981,0;1.8525,.6702,0;6.1687,-2.6679,0;6.9189,-.6604,0;1.2132,2.441,0;3.3247,2.8075,0;10.0229,3.9932,0;9.212,3.1415,0;9.0927,2.5098,0;10.3713,-.5817,0;10.9785,-.3676,0;7.2583,.8412,0;7.1376,.2098,0;13.8315,4.3287,0;13.9455,4.962,0;11.5231,.2738,0;11.6386,.9062,0;8.406,1.6788,0;7.7993,1.4672,0;13.6556,5.761,0;13.1633,6.1745,0;11.1765,5.4578,0;11.0622,4.8255,0;12.3591,1.7206,0;12.9656,1.9364,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.7307,5.5476,0;4.0517,4.9916,0;12.0096,3.6421,0;9.3745,1.8843,0;9.055,.1692,0;7.9001,-.9994,0;13.6286,3.2196,0;-1.36,.5838,0;3.0123,5.9655,0;-.321,-.3833,0;1.654,5.5533,0;3.7052,-.7154,0;4.0356,.665,0;1.0376,.0273,0;4.7315,-1.6959,0;1.3262,4.1724,0;5.4011,1.0702,0;1.3597,1.4149,0;6.0979,-1.2931,0;2.364,3.1965,0;10.63,3.0531,0;10.4475,2.0699,0;10.0471,2.6527,0;8.1809,.5919,0;8.9399,-.0592,0;8.2349,-.1132,0;9.8356,1.1726,0;10.5981,.5257,0;9.8934,.4679,0;13.2238,7.3247,0;12.2844,7.6676,0;12.9255,7.9658,0;10.8912,7.1628,0;10.3894,6.2978,0;10.2078,6.9812,0;7.8103,-2.1464,0;8.7464,-2.4981,0;8.1025,-2.7903,0;10.1457,-2.0051,0;10.6547,-1.1444,0;10.8306,-1.8292,0;4.3475,2.3558,0;3.577,1.7183,0;15.7089,4.2942,0;14.1426,1.1575,0;-1.9551,-1.2359,0;1.7382,7.3945,0;.9521,-1.8113,0;-.2204,5.1703,0;3.089,-2.5266,0;2.3031,-.5667,0;2.0239,1.1399,0;5.993,-3.136,0;
Duplicates	ChEBI185203_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185203_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185203_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185203_s0.sdf