CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185848_s0 (100432)

Formula C₄₂H₆₆O₁₃

MW 778.98

InChIKey YLACYPLYIMKUHI-SVWNECTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 55

Number_Rings 7

Number_Bonds 127

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.92

logP 3.7018

PSA 201.67

MR 200.382

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -593.85165

PM7_Total_Energy_ev -9889.59405

PM7_Electronic_Energy_ev -126909.02168

PM7_Dipole_Debye 4.14674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev 0.104

PM7_COSMO_Area_square_ang 666.36

PM7_COSMO_Volue_cubic_ang 947.85

PM7_Electron_Affinity_ev -0.104

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 9.156

PM7_Global_Hardness_ev 4.578

PM7_Global_Softness_ev 0.218435998252512

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -1.1445

PM7_Electrophilicity_ev 2.1861813018785496

OPENEYE_Name (4~{a}~{S},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~{R})-3,5-dihydroxy-6-methoxycarbonyl-4-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-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(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)C(=O)O)(C)C

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

InChI 1/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-30(47)31(29(46)32(55-35)33(48)51-8)54-34-28(45)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50)/f/h49H

InChI_3D 1S/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-30(47)31(29(46)32(55-35)33(48)51-8)54-34-28(45)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50)/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,34-,35+,39+,40-,41-,42+/m1/s1

AuxInfo 1/1/N:38,39,40,41,36,35,37,42,1,5,6,7,12,11,13,8,10,9,14,15,2,16,21,19,18,20,23,25,22,26,24,17,3,27,28,4,33,34,31,29,32,30,48,50,51,49,52,43,44,47,53,45,54,55,46/E:(1,2)(3,4)(49,50)/F:38,39,40,41,36,35,37,42,1,5,6,7,12,11,13,8,10,9,14,15,2,16,21,19,18,20,23,25,22,26,24,17,3,27,28,4,33,34,31,29,32,30,48,50,51,49,52,43,47,44,53,45,54,55,46/E:(1,2)(3,4)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;;s2s14;s3;s5;s6;s7;s15;s17;s21;s22;s23;s24;s25;s26;s2s8;s4s9s10s16;s12s18s19;s11s18s29;s13s14;s19s20;s29;s31;s32;s33;s33;s34;s34;;d3;d4;s15s27;s17s28;s4;s21;s22;s23;s25;s26;s3s42;s20s28;s24s27;s1;s5;s5;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;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s47;s48;s49;s50;s51;s52;/rC:8.7265,.6416,0;9.6059,1.1385,0;3.0731,5.6461,0;12.9049,1.9653,0;7.8541,1.1538,0;7.8906,4.1976,0;5.2604,2.6989,0;10.515,2.6611,0;11.3931,2.1347,0;12.2566,.5888,0;8.7615,3.6788,0;6.1249,2.1937,0;12.2376,-.4336,0;10.4661,-.404,0;-.8675,1.5027,0;10.4807,.6165,0;2.431,4.8794,0;7.8622,2.1732,0;7.0051,3.6927,0;5.266,3.708,0;-.8675,.4975,0;1.559,4.3794,0;;1.5589,3.3794,0;.8675,.4975,0;2.422,2.8743,0;.8675,1.5027,0;3.294,3.3743,0;9.6187,2.1539,0;11.3765,1.113,0;6.9946,2.6875,0;8.7478,2.6671,0;11.3402,-.9282,0;6.1411,4.2023,0;8.7474,1.6632,0;7.8661,3.1779,0;10.273,3.525,0;12.4397,-2.2896,0;10.1918,-2.2487,0;5.5056,4.9743,0;7.2784,5.5323,0;1.7451,6.7581,0;4.058,5.4734,0;13.7634,1.4524,0;0,2.0104,0;3.303,4.3794,0;12.9199,2.9652,0;-1.4629,-1.1481,0;-.1647,4.0773,0;1.1236,-1.3417,0;1.8525,.6702,0;3.5416,1.5293,0;2.7301,6.5855,0;4.28,3.5412,0;1.2132,2.441,0;8.7224,.1416,0;7.6796,.6852,0;7.3624,1.2444,0;7.5723,4.5832,0;8.2161,4.5771,0;5.0868,2.23,0;4.7684,2.7884,0;10.1979,3.0477,0;10.8416,3.0396,0;11.5718,2.6017,0;11.884,2.0399,0;12.4348,1.056,0;12.7475,.4937,0;8.9389,4.1463,0;9.2527,3.5853,0;6.4438,1.8086,0;5.8013,1.8126,0;12.7316,-.3561,0;12.3995,-.9067,0;10.2876,-.8711,0;9.975,-.3098,0;-1.3597,1.4149,0;-1.0404,1.9719,0;10.4886,1.1164,0;2.11,5.2628,0;7.4267,1.9274,0;6.5697,3.447,0;5.0989,4.1792,0;-1.36,.5838,0;1.3889,4.8496,0;-.321,-.3833,0;1.0667,3.4672,0;1.0376,.0273,0;2.0988,2.4928,0;1.3597,1.4149,0;3.4627,2.9036,0;8.9927,1.2275,0;8.502,2.0989,0;8.3117,1.4179,0;7.6208,3.6137,0;8.1113,2.7422,0;8.3018,3.4232,0;10.0279,3.9608,0;10.5182,3.0892,0;10.7088,3.7701,0;12.8287,-1.9755,0;12.0507,-2.6038,0;12.7539,-2.6786,0;9.8145,-1.9206,0;10.5691,-2.5768,0;9.8637,-2.626,0;5.1195,4.6565,0;5.8916,5.2921,0;5.1878,5.3603,0;6.8984,5.8572,0;7.6584,5.2074,0;7.6034,5.9123,0;1.8315,7.2506,0;1.6588,6.2657,0;1.2527,6.8445,0;13.3566,3.2087,0;-1.9551,-1.2359,0;-.4857,4.4607,0;.9521,-1.8113,0;2.1735,.2869,0;3.3688,1.0601,0;

Duplicates ChEBI185848_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185848_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185848_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185848_s0.sdf

Formula	C₄₂H₆₆O₁₃
MW	778.98
InChIKey	YLACYPLYIMKUHI-SVWNECTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	55
Number_Rings	7
Number_Bonds	127
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.92
logP	3.7018
PSA	201.67
MR	200.382
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-593.85165
PM7_Total_Energy_ev	-9889.59405
PM7_Electronic_Energy_ev	-126909.02168
PM7_Dipole_Debye	4.14674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	0.104
PM7_COSMO_Area_square_ang	666.36
PM7_COSMO_Volue_cubic_ang	947.85
PM7_Electron_Affinity_ev	-0.104
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	9.156
PM7_Global_Hardness_ev	4.578
PM7_Global_Softness_ev	0.218435998252512
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-1.1445
PM7_Electrophilicity_ev	2.1861813018785496
OPENEYE_Name	(4~{a}~{S},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~{R})-3,5-dihydroxy-6-methoxycarbonyl-4-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-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(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	COC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@H]([C@H]([C@H]1O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-30(47)31(29(46)32(55-35)33(48)51-8)54-34-28(45)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50)/f/h49H
InChI_3D	1S/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-30(47)31(29(46)32(55-35)33(48)51-8)54-34-28(45)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50)/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,34-,35+,39+,40-,41-,42+/m1/s1
AuxInfo	1/1/N:38,39,40,41,36,35,37,42,1,5,6,7,12,11,13,8,10,9,14,15,2,16,21,19,18,20,23,25,22,26,24,17,3,27,28,4,33,34,31,29,32,30,48,50,51,49,52,43,44,47,53,45,54,55,46/E:(1,2)(3,4)(49,50)/F:38,39,40,41,36,35,37,42,1,5,6,7,12,11,13,8,10,9,14,15,2,16,21,19,18,20,23,25,22,26,24,17,3,27,28,4,33,34,31,29,32,30,48,50,51,49,52,43,47,44,53,45,54,55,46/E:(1,2)(3,4)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;;s2s14;s3;s5;s6;s7;s15;s17;s21;s22;s23;s24;s25;s26;s2s8;s4s9s10s16;s12s18s19;s11s18s29;s13s14;s19s20;s29;s31;s32;s33;s33;s34;s34;;d3;d4;s15s27;s17s28;s4;s21;s22;s23;s25;s26;s3s42;s20s28;s24s27;s1;s5;s5;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;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s47;s48;s49;s50;s51;s52;/rC:8.7265,.6416,0;9.6059,1.1385,0;3.0731,5.6461,0;12.9049,1.9653,0;7.8541,1.1538,0;7.8906,4.1976,0;5.2604,2.6989,0;10.515,2.6611,0;11.3931,2.1347,0;12.2566,.5888,0;8.7615,3.6788,0;6.1249,2.1937,0;12.2376,-.4336,0;10.4661,-.404,0;-.8675,1.5027,0;10.4807,.6165,0;2.431,4.8794,0;7.8622,2.1732,0;7.0051,3.6927,0;5.266,3.708,0;-.8675,.4975,0;1.559,4.3794,0;;1.5589,3.3794,0;.8675,.4975,0;2.422,2.8743,0;.8675,1.5027,0;3.294,3.3743,0;9.6187,2.1539,0;11.3765,1.113,0;6.9946,2.6875,0;8.7478,2.6671,0;11.3402,-.9282,0;6.1411,4.2023,0;8.7474,1.6632,0;7.8661,3.1779,0;10.273,3.525,0;12.4397,-2.2896,0;10.1918,-2.2487,0;5.5056,4.9743,0;7.2784,5.5323,0;1.7451,6.7581,0;4.058,5.4734,0;13.7634,1.4524,0;0,2.0104,0;3.303,4.3794,0;12.9199,2.9652,0;-1.4629,-1.1481,0;-.1647,4.0773,0;1.1236,-1.3417,0;1.8525,.6702,0;3.5416,1.5293,0;2.7301,6.5855,0;4.28,3.5412,0;1.2132,2.441,0;8.7224,.1416,0;7.6796,.6852,0;7.3624,1.2444,0;7.5723,4.5832,0;8.2161,4.5771,0;5.0868,2.23,0;4.7684,2.7884,0;10.1979,3.0477,0;10.8416,3.0396,0;11.5718,2.6017,0;11.884,2.0399,0;12.4348,1.056,0;12.7475,.4937,0;8.9389,4.1463,0;9.2527,3.5853,0;6.4438,1.8086,0;5.8013,1.8126,0;12.7316,-.3561,0;12.3995,-.9067,0;10.2876,-.8711,0;9.975,-.3098,0;-1.3597,1.4149,0;-1.0404,1.9719,0;10.4886,1.1164,0;2.11,5.2628,0;7.4267,1.9274,0;6.5697,3.447,0;5.0989,4.1792,0;-1.36,.5838,0;1.3889,4.8496,0;-.321,-.3833,0;1.0667,3.4672,0;1.0376,.0273,0;2.0988,2.4928,0;1.3597,1.4149,0;3.4627,2.9036,0;8.9927,1.2275,0;8.502,2.0989,0;8.3117,1.4179,0;7.6208,3.6137,0;8.1113,2.7422,0;8.3018,3.4232,0;10.0279,3.9608,0;10.5182,3.0892,0;10.7088,3.7701,0;12.8287,-1.9755,0;12.0507,-2.6038,0;12.7539,-2.6786,0;9.8145,-1.9206,0;10.5691,-2.5768,0;9.8637,-2.626,0;5.1195,4.6565,0;5.8916,5.2921,0;5.1878,5.3603,0;6.8984,5.8572,0;7.6584,5.2074,0;7.6034,5.9123,0;1.8315,7.2506,0;1.6588,6.2657,0;1.2527,6.8445,0;13.3566,3.2087,0;-1.9551,-1.2359,0;-.4857,4.4607,0;.9521,-1.8113,0;2.1735,.2869,0;3.3688,1.0601,0;
Duplicates	ChEBI185848_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185848_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185848_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185848_s0.sdf