CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100919_s0 (970)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey MXAYTHXASYMYBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 1.6843

PSA 37.3

MR 48.9578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.35026

PM7_Total_Energy_ev -2035.10856

PM7_Electronic_Energy_ev -11702.52939

PM7_Dipole_Debye 3.94679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev 0.73

PM7_COSMO_Area_square_ang 211.49

PM7_COSMO_Volue_cubic_ang 222.72

PM7_Electron_Affinity_ev -0.73

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 10.386

PM7_Global_Hardness_ev 5.193

PM7_Global_Softness_ev 0.19256691700365877

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -1.29825

PM7_Electrophilicity_ev 1.9178094550356248

OPENEYE_Name (2~{R})-2-(2-hydroxyethyl)-5-methyl-cyclohept-4-en-1-one

SMILES C1=C(CCC(=O)C(C1)CCO)C

Canonical_SMILES CC1=CC[C@@H](C(=O)CC1)CCO

InChI 1/C10H16O2/c1-8-2-4-9(6-7-11)10(12)5-3-8/h2,9,11H,3-7H2,1H3

InChI_3D 1S/C10H16O2/c1-8-2-4-9(6-7-11)10(12)5-3-8/h2,9,11H,3-7H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:8,1,5,4,6,9,10,2,7,3,12,11/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3s5;s3s4;s2;s7;s9;d3;s10;s1;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.2348,-.9793,0;;2.0268,-1.0034,0;.3849,-1.7722,0;.9067,.4218,0;1.8095,-.0242,0;1.3907,-1.7794,0;-.7742,.6329,0;2.9587,-2.5565,0;3.8547,-3.0006,0;2.9995,-1.2354,0;4.7506,-3.4447,0;-.7234,-1.0855,0;.4922,-2.2605,0;-.0675,-1.9851,0;.5998,.8165,0;1.2228,.8092,0;1.925,.4623,0;2.3095,-.0279,0;1.2749,-2.2658,0;-1.0907,.2458,0;-1.1613,.9494,0;-.4577,1.02,0;3.1807,-2.1086,0;2.7366,-3.0045,0;4.0767,-2.5526,0;3.6326,-3.4486,0;5.1669,-3.1678,0;

Duplicates CHEMBL100919_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100919_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100919_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100919_s0.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	MXAYTHXASYMYBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	1.6843
PSA	37.3
MR	48.9578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.35026
PM7_Total_Energy_ev	-2035.10856
PM7_Electronic_Energy_ev	-11702.52939
PM7_Dipole_Debye	3.94679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	0.73
PM7_COSMO_Area_square_ang	211.49
PM7_COSMO_Volue_cubic_ang	222.72
PM7_Electron_Affinity_ev	-0.73
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	10.386
PM7_Global_Hardness_ev	5.193
PM7_Global_Softness_ev	0.19256691700365877
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-1.29825
PM7_Electrophilicity_ev	1.9178094550356248
OPENEYE_Name	(2~{R})-2-(2-hydroxyethyl)-5-methyl-cyclohept-4-en-1-one
SMILES	C1=C(CCC(=O)C(C1)CCO)C
Canonical_SMILES	CC1=CC[C@@H](C(=O)CC1)CCO
InChI	1/C10H16O2/c1-8-2-4-9(6-7-11)10(12)5-3-8/h2,9,11H,3-7H2,1H3
InChI_3D	1S/C10H16O2/c1-8-2-4-9(6-7-11)10(12)5-3-8/h2,9,11H,3-7H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:8,1,5,4,6,9,10,2,7,3,12,11/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3s5;s3s4;s2;s7;s9;d3;s10;s1;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.2348,-.9793,0;;2.0268,-1.0034,0;.3849,-1.7722,0;.9067,.4218,0;1.8095,-.0242,0;1.3907,-1.7794,0;-.7742,.6329,0;2.9587,-2.5565,0;3.8547,-3.0006,0;2.9995,-1.2354,0;4.7506,-3.4447,0;-.7234,-1.0855,0;.4922,-2.2605,0;-.0675,-1.9851,0;.5998,.8165,0;1.2228,.8092,0;1.925,.4623,0;2.3095,-.0279,0;1.2749,-2.2658,0;-1.0907,.2458,0;-1.1613,.9494,0;-.4577,1.02,0;3.1807,-2.1086,0;2.7366,-3.0045,0;4.0767,-2.5526,0;3.6326,-3.4486,0;5.1669,-3.1678,0;
Duplicates	CHEMBL100919_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100919_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100919_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100919_s0.sdf