CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108774_s0_t0 (9398)

Formula C₁₅H₁₇NO₂

MW 243.3

InChIKey CSKCMHDAKUZANU-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.8695

PSA 46.17

MR 71.7557

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.31148

PM7_Total_Energy_ev -2848.87347

PM7_Electronic_Energy_ev -19177.50967

PM7_Dipole_Debye 4.5906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 276.45

PM7_COSMO_Volue_cubic_ang 304.01

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 2.7709834990677438

OPENEYE_Name (1~{S})-5,5-dimethyl-2-oxo-~{N}-phenyl-cyclohex-3-ene-1-carboxamide

SMILES c1ccc(cc1)NC(=O)C2C(=O)C=CC(C2)(C)C

Canonical_SMILES O=C([C@H]1CC(C)(C)C=CC1=O)Nc1ccccc1

InChI 1/C15H17NO2/c1-15(2)9-8-13(17)12(10-15)14(18)16-11-6-4-3-5-7-11/h3-9,12H,10H2,1-2H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H17NO2/c1-15(2)9-8-13(17)12(10-15)14(18)16-11-6-4-3-5-7-11/h3-9,12H,10H2,1-2H3,(H,16,18)/t12-/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,7,8,11,6,12,9,10,13,16,17,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s9s10s11;s8s11;s13;s13;s6s10;d9;d10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1605,6.9704,0;2.1465,6.8034,0;.5185,6.2036,0;.866,3.5104,0;1.8556,5.0839,0;.866,5.2604,0;2.494,5.8602,0;4.0044,6.7441,0;3.6294,4.5285,0;0,3.0104,0;-.4667,6.3748,0;1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.9877,7.4395,0;2.4659,7.1882,0;2.29,4.8365,0;1.6855,4.6137,0;.3738,5.1726,0;3.7518,7.1757,0;4.2569,6.3126,0;4.4359,6.9967,0;4.0099,4.8529,0;3.249,4.2041,0;3.9538,4.148,0;-.433,3.2604,0;

Duplicates CHEMBL108774_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108774_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108774_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108774_s0_t0.sdf

Formula	C₁₅H₁₇NO₂
MW	243.3
InChIKey	CSKCMHDAKUZANU-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.8695
PSA	46.17
MR	71.7557
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.31148
PM7_Total_Energy_ev	-2848.87347
PM7_Electronic_Energy_ev	-19177.50967
PM7_Dipole_Debye	4.5906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	276.45
PM7_COSMO_Volue_cubic_ang	304.01
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	2.7709834990677438
OPENEYE_Name	(1~{S})-5,5-dimethyl-2-oxo-~{N}-phenyl-cyclohex-3-ene-1-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2C(=O)C=CC(C2)(C)C
Canonical_SMILES	O=C([C@H]1CC(C)(C)C=CC1=O)Nc1ccccc1
InChI	1/C15H17NO2/c1-15(2)9-8-13(17)12(10-15)14(18)16-11-6-4-3-5-7-11/h3-9,12H,10H2,1-2H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H17NO2/c1-15(2)9-8-13(17)12(10-15)14(18)16-11-6-4-3-5-7-11/h3-9,12H,10H2,1-2H3,(H,16,18)/t12-/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,7,8,11,6,12,9,10,13,16,17,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s9s10s11;s8s11;s13;s13;s6s10;d9;d10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1605,6.9704,0;2.1465,6.8034,0;.5185,6.2036,0;.866,3.5104,0;1.8556,5.0839,0;.866,5.2604,0;2.494,5.8602,0;4.0044,6.7441,0;3.6294,4.5285,0;0,3.0104,0;-.4667,6.3748,0;1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.9877,7.4395,0;2.4659,7.1882,0;2.29,4.8365,0;1.6855,4.6137,0;.3738,5.1726,0;3.7518,7.1757,0;4.2569,6.3126,0;4.4359,6.9967,0;4.0099,4.8529,0;3.249,4.2041,0;3.9538,4.148,0;-.433,3.2604,0;
Duplicates	CHEMBL108774_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108774_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108774_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108774_s0_t0.sdf