CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181302_s0 (96907)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey DOYKMKZYLAAOGH-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

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 0

XLogP3 0

XLogP 3.21

logP 4.5687

PSA 57.53

MR 95.4916

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.48671

PM7_Total_Energy_ev -3775.15638

PM7_Electronic_Energy_ev -32429.56234

PM7_Dipole_Debye 2.21109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev 0.873

PM7_COSMO_Area_square_ang 347.97

PM7_COSMO_Volue_cubic_ang 434

PM7_Electron_Affinity_ev -0.873

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 10.393

PM7_Global_Hardness_ev 5.1965

PM7_Global_Softness_ev 0.192437217357837

PM7_Chemical_Potential_ev -4.3235

PM7_Electronigativity_ev 4.3235

PM7_Back_Donation_Energy_ev -1.299125

PM7_Electrophilicity_ev 1.7985809920138556

OPENEYE_Name (1~{R},4~{a}~{R},5~{R},8~{a}~{S})-5-[(~{Z})-5-hydroxy-3-methyl-pent-3-enyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylic acid

SMILES C1(=C)CCC2C(CCCC2(C1CCC(=CCO)C)C)(C(=O)O)C

Canonical_SMILES OC/C=C(CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)/C

InChI 1/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10-/t16-,17+,19-,20-/m1/s1

AuxInfo 1/1/N:15,2,17,16,8,19,6,20,7,3,10,9,18,4,1,11,12,5,14,13,23,21,22/E:(22,23)/F:15,2,17,16,8,19,6,20,7,3,10,9,18,4,1,11,12,5,14,13,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;s6;;s8;s8;s1;s7;s5s9s12;s10s11s12;s4;s13;s14;s3;s4;s11s19;d5;s5;s18;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:;-.8653,-.5012,0;3.7781,-2.6263,0;2.7931,-2.7986,0;3.724,2.8547,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;.8679,-.4978,0;1.7358,1.0057,0;2.6012,1.5124,0;1.7371,0,0;2.4498,-3.7378,0;1.4712,2.8487,0;.8716,.501,0;4.4199,-3.3932,0;2.1514,-2.0317,0;1.5096,-1.2647,0;3.3806,3.7939,0;4.7091,2.6826,0;5.0616,-4.1602,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.9498,-2.1567,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.925,-.8821,0;2.2825,-.882,0;.5468,-.8811,0;2.1697,.7573,0;2.9194,-3.9095,0;1.9802,-3.5662,0;2.2781,-4.2074,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;.6211,.0682,0;.4389,.7514,0;1.1221,.9337,0;4.0364,-3.7141,0;4.8033,-3.0724,0;1.7679,-2.3525,0;2.5348,-1.7108,0;1.8931,-.9439,0;1.1262,-1.5856,0;5.0299,3.0661,0;4.8899,-4.6298,0;

Duplicates ChEBI181302_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181302_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181302_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181302_s0.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	DOYKMKZYLAAOGH-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
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	0
XLogP3	0
XLogP	3.21
logP	4.5687
PSA	57.53
MR	95.4916
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.48671
PM7_Total_Energy_ev	-3775.15638
PM7_Electronic_Energy_ev	-32429.56234
PM7_Dipole_Debye	2.21109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	0.873
PM7_COSMO_Area_square_ang	347.97
PM7_COSMO_Volue_cubic_ang	434
PM7_Electron_Affinity_ev	-0.873
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	10.393
PM7_Global_Hardness_ev	5.1965
PM7_Global_Softness_ev	0.192437217357837
PM7_Chemical_Potential_ev	-4.3235
PM7_Electronigativity_ev	4.3235
PM7_Back_Donation_Energy_ev	-1.299125
PM7_Electrophilicity_ev	1.7985809920138556
OPENEYE_Name	(1~{R},4~{a}~{R},5~{R},8~{a}~{S})-5-[(~{Z})-5-hydroxy-3-methyl-pent-3-enyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylic acid
SMILES	C1(=C)CCC2C(CCCC2(C1CCC(=CCO)C)C)(C(=O)O)C
Canonical_SMILES	OC/C=C(CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)/C
InChI	1/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10-/t16-,17+,19-,20-/m1/s1
AuxInfo	1/1/N:15,2,17,16,8,19,6,20,7,3,10,9,18,4,1,11,12,5,14,13,23,21,22/E:(22,23)/F:15,2,17,16,8,19,6,20,7,3,10,9,18,4,1,11,12,5,14,13,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;s6;;s8;s8;s1;s7;s5s9s12;s10s11s12;s4;s13;s14;s3;s4;s11s19;d5;s5;s18;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:;-.8653,-.5012,0;3.7781,-2.6263,0;2.7931,-2.7986,0;3.724,2.8547,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;.8679,-.4978,0;1.7358,1.0057,0;2.6012,1.5124,0;1.7371,0,0;2.4498,-3.7378,0;1.4712,2.8487,0;.8716,.501,0;4.4199,-3.3932,0;2.1514,-2.0317,0;1.5096,-1.2647,0;3.3806,3.7939,0;4.7091,2.6826,0;5.0616,-4.1602,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.9498,-2.1567,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.925,-.8821,0;2.2825,-.882,0;.5468,-.8811,0;2.1697,.7573,0;2.9194,-3.9095,0;1.9802,-3.5662,0;2.2781,-4.2074,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;.6211,.0682,0;.4389,.7514,0;1.1221,.9337,0;4.0364,-3.7141,0;4.8033,-3.0724,0;1.7679,-2.3525,0;2.5348,-1.7108,0;1.8931,-.9439,0;1.1262,-1.5856,0;5.0299,3.0661,0;4.8899,-4.6298,0;
Duplicates	ChEBI181302_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181302_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181302_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181302_s0.sdf