CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100672 (714)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey WWRICQDSYZBXSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 1.9042

PSA 26.3

MR 46.767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.69681

PM7_Total_Energy_ev -2007.0081

PM7_Electronic_Energy_ev -11547.53461

PM7_Dipole_Debye 4.82643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.159

PM7_LUMO_Energy_ev 0.909

PM7_COSMO_Area_square_ang 200.21

PM7_COSMO_Volue_cubic_ang 211.22

PM7_Electron_Affinity_ev -0.909

PM7_Ionization_Energy_ev 10.159

PM7_Energy_Gap_ev 11.068

PM7_Global_Hardness_ev 5.534

PM7_Global_Softness_ev 0.18070112034694616

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -1.3835

PM7_Electrophilicity_ev 1.9326549512106974

OPENEYE_Name (3~{R},3~{a}~{R},6~{a}~{S})-3-allyl-3,3~{a},4,5,6,6~{a}-hexahydrocyclopenta[b]furan-2-one

SMILES C1(=O)C(C2CCCC2O1)CC=C

Canonical_SMILES C=CC[C@H]1C(=O)O[C@@H]2[C@@H]1CCC2

InChI 1/C10H14O2/c1-2-4-8-7-5-3-6-9(7)12-10(8)11/h2,7-9H,1,3-6H2

InChI_3D 1S/C10H14O2/c1-2-4-8-7-5-3-6-9(7)12-10(8)11/h2,7-9H,1,3-6H2/t7-,8-,9+/m1/s1

AuxInfo 1/0/N:2,3,4,10,5,6,8,7,9,1,11,12/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d2;;s4;s4;s1;s5s7;s6s8;s3s7;d1;s1s9;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;/rC:3.0782,-.0149,0;5.7294,-1.7124,0;4.8609,-2.208,0;;.5842,-.8118,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;1.5413,.493,0;3.9974,-1.7037,0;4.0782,-.0199,0;2.4944,.797,0;6.1612,-1.9646,0;5.732,-1.2124,0;4.8584,-2.708,0;-.3731,-.3329,0;-.37,.3362,0;.7855,-1.2695,0;.1501,-1.0598,0;.1596,1.0584,0;.7969,1.2622,0;2.2806,-1.2767,0;1.1335,-.2114,0;1.5438,.993,0;3.7452,-2.1354,0;4.2496,-1.2719,0;

Duplicates CHEMBL100672;CHEMBL102115

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100672.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100672.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100672.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	WWRICQDSYZBXSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	1.9042
PSA	26.3
MR	46.767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.69681
PM7_Total_Energy_ev	-2007.0081
PM7_Electronic_Energy_ev	-11547.53461
PM7_Dipole_Debye	4.82643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.159
PM7_LUMO_Energy_ev	0.909
PM7_COSMO_Area_square_ang	200.21
PM7_COSMO_Volue_cubic_ang	211.22
PM7_Electron_Affinity_ev	-0.909
PM7_Ionization_Energy_ev	10.159
PM7_Energy_Gap_ev	11.068
PM7_Global_Hardness_ev	5.534
PM7_Global_Softness_ev	0.18070112034694616
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-1.3835
PM7_Electrophilicity_ev	1.9326549512106974
OPENEYE_Name	(3~{R},3~{a}~{R},6~{a}~{S})-3-allyl-3,3~{a},4,5,6,6~{a}-hexahydrocyclopenta[b]furan-2-one
SMILES	C1(=O)C(C2CCCC2O1)CC=C
Canonical_SMILES	C=CC[C@H]1C(=O)O[C@@H]2[C@@H]1CCC2
InChI	1/C10H14O2/c1-2-4-8-7-5-3-6-9(7)12-10(8)11/h2,7-9H,1,3-6H2
InChI_3D	1S/C10H14O2/c1-2-4-8-7-5-3-6-9(7)12-10(8)11/h2,7-9H,1,3-6H2/t7-,8-,9+/m1/s1
AuxInfo	1/0/N:2,3,4,10,5,6,8,7,9,1,11,12/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d2;;s4;s4;s1;s5s7;s6s8;s3s7;d1;s1s9;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;/rC:3.0782,-.0149,0;5.7294,-1.7124,0;4.8609,-2.208,0;;.5842,-.8118,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;1.5413,.493,0;3.9974,-1.7037,0;4.0782,-.0199,0;2.4944,.797,0;6.1612,-1.9646,0;5.732,-1.2124,0;4.8584,-2.708,0;-.3731,-.3329,0;-.37,.3362,0;.7855,-1.2695,0;.1501,-1.0598,0;.1596,1.0584,0;.7969,1.2622,0;2.2806,-1.2767,0;1.1335,-.2114,0;1.5438,.993,0;3.7452,-2.1354,0;4.2496,-1.2719,0;
Duplicates	CHEMBL100672;CHEMBL102115
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100672.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100672.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100672.sdf