CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8036 (3592)

Formula C₂₉H₄₄O₃

MW 440.66

InChIKey AXDBORJNOUXIBC-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.73

logP 6.4534

PSA 57.53

MR 129.733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.89042

PM7_Total_Energy_ev -5042.94917

PM7_Electronic_Energy_ev -56078.37369

PM7_Dipole_Debye 3.67939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev 1.066

PM7_COSMO_Area_square_ang 403.32

PM7_COSMO_Volue_cubic_ang 567.41

PM7_Electron_Affinity_ev -1.066

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 10.129

PM7_Global_Hardness_ev 5.0645

PM7_Global_Softness_ev 0.19745285813012142

PM7_Chemical_Potential_ev -3.9985

PM7_Electronigativity_ev 3.9985

PM7_Back_Donation_Energy_ev -1.266125

PM7_Electrophilicity_ev 1.5784383700266562

OPENEYE_Name (1~{R},2~{S},4~{S},5~{S},8~{R},10~{S},14~{R},15~{R},18~{S},20~{R})-18-hydroxy-1,2,8,15,19,19-hexamethyl-hexacyclo[12.8.0.0^{2,11}.0^{4,8}.0^{5,10}.0^{15,20}]docos-11-ene-5-carboxylic acid

SMILES C1=C2C3CC4(CCC3(C4CC2(C5(CCC6C(C5C1)(CCC(C6(C)C)O)C)C)C)C(=O)O)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H]1[C@@]3([C@H]2C[C@@]1(C)CC3)C(=O)O)C)C

InChI 1/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/f/h31H

InChI_3D 1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1

AuxInfo 1/1/N:28,29,25,26,27,24,1,4,5,6,9,8,10,7,11,12,2,13,15,14,16,17,3,23,20,21,22,18,19,32,30,31/E:(1,2)(31,32)/F:28,29,25,26,27,24,1,4,5,6,9,8,10,7,11,12,2,13,15,14,16,17,3,23,20,21,22,18,19,32,31,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;s2s11;s4;s5;s12;s6;s2s12;s3s7s13s16;s10s11s16;s9s14s15;s8s14s18;s15s17;s18;s20;s21;s22;s23;s23;d3;s3;s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s32;/rC:;-.5,-.866,0;2.8651,-1.4337,0;-1.3736,1.425,0;.6338,3.6545,0;-2.3007,4.2782,0;1.3052,-1.8874,0;.9428,2.7034,0;-1.9917,3.3272,0;.4962,-2.4752,0;-.5219,-1.0739,0;1.5608,.8013,0;-1.5,-.866,0;-.7045,2.1682,0;-.3444,3.8624,0;1.8698,-.1497,0;-1.6315,5.0214,0;.5827,1.0092,0;1.2007,-.8929,0;-.4173,-2.0685,0;-1.0135,3.1192,0;.2737,1.9603,0;-.6534,4.8135,0;.8917,.0582,0;-.4173,-3.8185,0;-1.3225,4.0703,0;-.8973,.6598,0;-.5923,6.5624,0;1.0796,5.057,0;3.6082,-.7645,0;3.073,-2.4118,0;-3.1156,5.9487,0;-.25,.433,0;-1.8151,1.1903,0;-1.6815,1.8191,0;.6512,4.1542,0;1.1289,3.7241,0;-2.7421,4.0435,0;-2.6085,4.6722,0;1.7859,-1.7496,0;1.5244,-2.3368,0;1.3843,2.9382,0;1.2506,2.3094,0;-2.0091,2.8275,0;-2.4868,3.2576,0;.8559,-2.8225,0;.2166,-2.8897,0;-.4696,-.5767,0;-.0219,-1.0739,0;1.5783,1.301,0;2.056,.8709,0;-1.75,-.433,0;-.3699,2.5398,0;-.1899,3.3869,0;2.3589,-.2537,0;-1.4442,5.485,0;1.3672,.2127,0;.4162,-.0963,0;1.0462,-.4174,0;-.9173,-3.8185,0;.0827,-3.8185,0;-.4173,-4.3185,0;-.847,4.2248,0;-1.7981,3.9158,0;-1.477,4.5458,0;-.5257,.3252,0;-1.2689,.9943,0;-1.2319,.2882,0;-1.092,6.5798,0;-.0926,6.5449,0;-.5749,7.0621,0;1.01,5.5521,0;1.1492,4.5619,0;1.5747,5.1266,0;3.5485,-2.5663,0;-3.0982,6.4484,0;

Duplicates ChEBI8036

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8036.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8036.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8036.sdf

Formula	C₂₉H₄₄O₃
MW	440.66
InChIKey	AXDBORJNOUXIBC-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.73
logP	6.4534
PSA	57.53
MR	129.733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.89042
PM7_Total_Energy_ev	-5042.94917
PM7_Electronic_Energy_ev	-56078.37369
PM7_Dipole_Debye	3.67939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	1.066
PM7_COSMO_Area_square_ang	403.32
PM7_COSMO_Volue_cubic_ang	567.41
PM7_Electron_Affinity_ev	-1.066
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	10.129
PM7_Global_Hardness_ev	5.0645
PM7_Global_Softness_ev	0.19745285813012142
PM7_Chemical_Potential_ev	-3.9985
PM7_Electronigativity_ev	3.9985
PM7_Back_Donation_Energy_ev	-1.266125
PM7_Electrophilicity_ev	1.5784383700266562
OPENEYE_Name	(1~{R},2~{S},4~{S},5~{S},8~{R},10~{S},14~{R},15~{R},18~{S},20~{R})-18-hydroxy-1,2,8,15,19,19-hexamethyl-hexacyclo[12.8.0.0^{2,11}.0^{4,8}.0^{5,10}.0^{15,20}]docos-11-ene-5-carboxylic acid
SMILES	C1=C2C3CC4(CCC3(C4CC2(C5(CCC6C(C5C1)(CCC(C6(C)C)O)C)C)C)C(=O)O)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H]1[C@@]3([C@H]2C[C@@]1(C)CC3)C(=O)O)C)C
InChI	1/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/f/h31H
InChI_3D	1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1
AuxInfo	1/1/N:28,29,25,26,27,24,1,4,5,6,9,8,10,7,11,12,2,13,15,14,16,17,3,23,20,21,22,18,19,32,30,31/E:(1,2)(31,32)/F:28,29,25,26,27,24,1,4,5,6,9,8,10,7,11,12,2,13,15,14,16,17,3,23,20,21,22,18,19,32,31,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;s2s11;s4;s5;s12;s6;s2s12;s3s7s13s16;s10s11s16;s9s14s15;s8s14s18;s15s17;s18;s20;s21;s22;s23;s23;d3;s3;s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s32;/rC:;-.5,-.866,0;2.8651,-1.4337,0;-1.3736,1.425,0;.6338,3.6545,0;-2.3007,4.2782,0;1.3052,-1.8874,0;.9428,2.7034,0;-1.9917,3.3272,0;.4962,-2.4752,0;-.5219,-1.0739,0;1.5608,.8013,0;-1.5,-.866,0;-.7045,2.1682,0;-.3444,3.8624,0;1.8698,-.1497,0;-1.6315,5.0214,0;.5827,1.0092,0;1.2007,-.8929,0;-.4173,-2.0685,0;-1.0135,3.1192,0;.2737,1.9603,0;-.6534,4.8135,0;.8917,.0582,0;-.4173,-3.8185,0;-1.3225,4.0703,0;-.8973,.6598,0;-.5923,6.5624,0;1.0796,5.057,0;3.6082,-.7645,0;3.073,-2.4118,0;-3.1156,5.9487,0;-.25,.433,0;-1.8151,1.1903,0;-1.6815,1.8191,0;.6512,4.1542,0;1.1289,3.7241,0;-2.7421,4.0435,0;-2.6085,4.6722,0;1.7859,-1.7496,0;1.5244,-2.3368,0;1.3843,2.9382,0;1.2506,2.3094,0;-2.0091,2.8275,0;-2.4868,3.2576,0;.8559,-2.8225,0;.2166,-2.8897,0;-.4696,-.5767,0;-.0219,-1.0739,0;1.5783,1.301,0;2.056,.8709,0;-1.75,-.433,0;-.3699,2.5398,0;-.1899,3.3869,0;2.3589,-.2537,0;-1.4442,5.485,0;1.3672,.2127,0;.4162,-.0963,0;1.0462,-.4174,0;-.9173,-3.8185,0;.0827,-3.8185,0;-.4173,-4.3185,0;-.847,4.2248,0;-1.7981,3.9158,0;-1.477,4.5458,0;-.5257,.3252,0;-1.2689,.9943,0;-1.2319,.2882,0;-1.092,6.5798,0;-.0926,6.5449,0;-.5749,7.0621,0;1.01,5.5521,0;1.1492,4.5619,0;1.5747,5.1266,0;3.5485,-2.5663,0;-3.0982,6.4484,0;
Duplicates	ChEBI8036
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8036.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8036.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8036.sdf