CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185951_s0 (100528)

Formula C₄₁H₆₄O₁₂

MW 748.95

InChIKey TXWFEKCXGJREKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 123

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 3.69

logP 2.7314

PSA 195.6

MR 194.828

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.23995

PM7_Total_Energy_ev -9443.42296

PM7_Electronic_Energy_ev -120972.67883

PM7_Dipole_Debye 7.56457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev 0.714

PM7_COSMO_Area_square_ang 639.77

PM7_COSMO_Volue_cubic_ang 917.69

PM7_Electron_Affinity_ev -0.714

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 9.745

PM7_Global_Hardness_ev 4.8725

PM7_Global_Softness_ev 0.20523345305284763

PM7_Chemical_Potential_ev -4.1585

PM7_Electronigativity_ev 4.1585

PM7_Back_Donation_Energy_ev -1.218125

PM7_Electrophilicity_ev 1.7745635967162647

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{S},4~{a}~{R},6~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},10~{R},12~{a}~{S},14~{b}~{R})-2,6~{a},6~{b},9,9,12~{a}-hexamethyl-1-methylene-10-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylate

SMILES C1=C2C3C(=C)C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C

Canonical_SMILES OC[C@@H]1O[C@H](OC(=O)[C@]23CC[C@@H](C(=C)[C@@H]3C3=CC[C@H]4[C@]([C@]3(CC2)C)(C)CC[C@@H]2[C@@]4(C)CC[C@H](C2(C)C)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3

InChI_3D 1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3/t20-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34+,35+,38+,39-,40-,41+/m0/s1

AuxInfo 1/0/N:35,4,39,40,37,36,38,1,6,7,8,9,14,13,11,10,12,41,15,17,3,2,21,27,19,18,20,16,22,24,23,25,26,28,29,5,34,32,30,33,31,51,45,46,48,47,49,50,42,43,44,53,52/E:(3,4)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;;s7;s10;s8;s9;;s2s3;s3s7;s6;s8;s9;s15;s21;;s23;s22;s23;s24;s25;s26;s2s10;s5s11s12s16;s14s18s19;s13s18s30;s19s20;s17;s30;s32;s33;s34;s34;s27;d5;s15s28;s27s29;s21;s22;s23;s24;s25;s26;s41;s5s29;s20s28;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s45;s46;s47;s48;s49;s50;s51;/rC:-.5578,8.0495,0;.0926,8.8223,0;-1.265,9.952,0;-2.3837,8.6062,0;1.5133,11.9124,0;-.2153,7.0976,0;-.9675,11.6986,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;.0409,11.5289,0;1.4011,10.3952,0;2.4338,7.5242,0;.4882,5.2064,0;-.8675,1.5027,0;-.2592,9.7783,0;-1.619,10.9077,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;;4.0058,14.0142,0;3.1411,14.5166,0;.8675,.4975,0;4.0089,13.0142,0;2.2707,14.0139,0;.8675,1.5027,0;3.1384,12.5115,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;2.4653,4.8522,0;-2.7545,12.2393,0;.7511,9.5875,0;1.4739,5.0298,0;.4518,7.8697,0;3.5882,3.51,0;3.9822,5.7249,0;1.6751,15.6594,0;1.1674,12.8507,0;0,2.0104,0;2.2649,13.0087,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.7295,13.7123,0;4.2683,15.8552,0;2.5912,.7997,0;4.6093,11.3704,0;1.3347,16.5997,0;2.4988,11.7428,0;1.2132,2.441,0;-1.05,8.1376,0;-2.8765,8.6908,0;-2.2105,8.1372,0;-.7079,7.0125,0;-.2168,6.5977,0;-.8003,12.1699,0;-1.4027,11.9449,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;.5329,11.6179,0;.0378,12.0289,0;1.8931,10.4848,0;1.3984,10.8952,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.4326,10.2472,0;-2.0503,10.6548,0;1.2808,6.832,0;1.9541,6.2656,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;4.1772,14.4839,0;2.82,14.8999,0;1.0376,.0273,0;4.5011,13.1021,0;1.7779,13.9289,0;1.3597,1.4149,0;3.4606,12.1291,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;1.221,9.7584,0;.2813,9.4166,0;.5802,10.0574,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;.3655,7.3772,0;.5382,8.3622,0;-.0406,7.956,0;3.2047,3.1891,0;3.9091,3.1265,0;3.9717,3.8308,0;3.7328,6.1582,0;4.2315,5.2915,0;4.4156,5.9742,0;2.1452,15.8296,0;1.2049,15.4892,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.0505,14.0957,0;4.0981,16.3254,0;2.9122,.4164,0;5.1018,11.2842,0;1.6568,16.9821,0;

Duplicates ChEBI185951_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185951_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185951_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185951_s0.sdf

Formula	C₄₁H₆₄O₁₂
MW	748.95
InChIKey	TXWFEKCXGJREKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	123
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	3.69
logP	2.7314
PSA	195.6
MR	194.828
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.23995
PM7_Total_Energy_ev	-9443.42296
PM7_Electronic_Energy_ev	-120972.67883
PM7_Dipole_Debye	7.56457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	0.714
PM7_COSMO_Area_square_ang	639.77
PM7_COSMO_Volue_cubic_ang	917.69
PM7_Electron_Affinity_ev	-0.714
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	9.745
PM7_Global_Hardness_ev	4.8725
PM7_Global_Softness_ev	0.20523345305284763
PM7_Chemical_Potential_ev	-4.1585
PM7_Electronigativity_ev	4.1585
PM7_Back_Donation_Energy_ev	-1.218125
PM7_Electrophilicity_ev	1.7745635967162647
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{S},4~{a}~{R},6~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},10~{R},12~{a}~{S},14~{b}~{R})-2,6~{a},6~{b},9,9,12~{a}-hexamethyl-1-methylene-10-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylate
SMILES	C1=C2C3C(=C)C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](OC(=O)[C@]23CC[C@@H](C(=C)[C@@H]3C3=CC[C@H]4[C@]([C@]3(CC2)C)(C)CC[C@@H]2[C@@]4(C)CC[C@H](C2(C)C)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3
InChI_3D	1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3/t20-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34+,35+,38+,39-,40-,41+/m0/s1
AuxInfo	1/0/N:35,4,39,40,37,36,38,1,6,7,8,9,14,13,11,10,12,41,15,17,3,2,21,27,19,18,20,16,22,24,23,25,26,28,29,5,34,32,30,33,31,51,45,46,48,47,49,50,42,43,44,53,52/E:(3,4)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;;s7;s10;s8;s9;;s2s3;s3s7;s6;s8;s9;s15;s21;;s23;s22;s23;s24;s25;s26;s2s10;s5s11s12s16;s14s18s19;s13s18s30;s19s20;s17;s30;s32;s33;s34;s34;s27;d5;s15s28;s27s29;s21;s22;s23;s24;s25;s26;s41;s5s29;s20s28;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s45;s46;s47;s48;s49;s50;s51;/rC:-.5578,8.0495,0;.0926,8.8223,0;-1.265,9.952,0;-2.3837,8.6062,0;1.5133,11.9124,0;-.2153,7.0976,0;-.9675,11.6986,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;.0409,11.5289,0;1.4011,10.3952,0;2.4338,7.5242,0;.4882,5.2064,0;-.8675,1.5027,0;-.2592,9.7783,0;-1.619,10.9077,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;;4.0058,14.0142,0;3.1411,14.5166,0;.8675,.4975,0;4.0089,13.0142,0;2.2707,14.0139,0;.8675,1.5027,0;3.1384,12.5115,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;2.4653,4.8522,0;-2.7545,12.2393,0;.7511,9.5875,0;1.4739,5.0298,0;.4518,7.8697,0;3.5882,3.51,0;3.9822,5.7249,0;1.6751,15.6594,0;1.1674,12.8507,0;0,2.0104,0;2.2649,13.0087,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.7295,13.7123,0;4.2683,15.8552,0;2.5912,.7997,0;4.6093,11.3704,0;1.3347,16.5997,0;2.4988,11.7428,0;1.2132,2.441,0;-1.05,8.1376,0;-2.8765,8.6908,0;-2.2105,8.1372,0;-.7079,7.0125,0;-.2168,6.5977,0;-.8003,12.1699,0;-1.4027,11.9449,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;.5329,11.6179,0;.0378,12.0289,0;1.8931,10.4848,0;1.3984,10.8952,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.4326,10.2472,0;-2.0503,10.6548,0;1.2808,6.832,0;1.9541,6.2656,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;4.1772,14.4839,0;2.82,14.8999,0;1.0376,.0273,0;4.5011,13.1021,0;1.7779,13.9289,0;1.3597,1.4149,0;3.4606,12.1291,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;1.221,9.7584,0;.2813,9.4166,0;.5802,10.0574,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;.3655,7.3772,0;.5382,8.3622,0;-.0406,7.956,0;3.2047,3.1891,0;3.9091,3.1265,0;3.9717,3.8308,0;3.7328,6.1582,0;4.2315,5.2915,0;4.4156,5.9742,0;2.1452,15.8296,0;1.2049,15.4892,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.0505,14.0957,0;4.0981,16.3254,0;2.9122,.4164,0;5.1018,11.2842,0;1.6568,16.9821,0;
Duplicates	ChEBI185951_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185951_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185951_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185951_s0.sdf