CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111846 (12936)

Formula C₁₇H₂₅NO₃

MW 291.39

InChIKey HRXCLBHABYXFES-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.0902

PSA 69.56

MR 83.252

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.01435

PM7_Total_Energy_ev -3498.97273

PM7_Electronic_Energy_ev -26856.6716

PM7_Dipole_Debye 5.55358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 319.07

PM7_COSMO_Volue_cubic_ang 374.95

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 2.834284993730765

OPENEYE_Name 2-hydroxy-~{N}-[[(1~{R},5~{S})-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methyl]benzamide

SMILES c1ccc(c(c1)C(=O)NCC2(CC(CC(C2)(C)C)O)C)O

Canonical_SMILES O[C@@H]1C[C@](C)(CNC(=O)c2ccccc2O)CC(C1)(C)C

InChI 1/C17H25NO3/c1-16(2)8-12(19)9-17(3,10-16)11-18-15(21)13-6-4-5-7-14(13)20/h4-7,12,19-20H,8-11H2,1-3H3,(H,18,21)/f/h18H

InChI_3D 1S/C17H25NO3/c1-16(2)8-12(19)9-17(3,10-16)11-18-15(21)13-6-4-5-7-14(13)20/h4-7,12,19-20H,8-11H2,1-3H3,(H,18,21)/t12-,17-/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,8,9,10,17,11,5,6,7,12,13,18,21,20,19/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9;s8s10;s9s10;s12;s12;s13;s13;s7s17;d7;s6;s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;6.1017,4.0093,0;4.7779,5.1311,0;4.4683,3.4239,0;5.767,4.9516,0;5.4573,3.2445,0;4.1236,4.3681,0;4.8523,1.6024,0;6.9703,2.365,0;3.0079,5.7164,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;7.4925,5.2437,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.4216,3.625,0;6.5362,4.2567,0;4.9522,5.5997,0;4.3472,5.3849,0;3.9758,3.3376,0;4.4668,2.9239,0;5.7699,5.4516,0;4.3831,1.7753,0;5.3215,1.4296,0;4.6794,1.1332,0;6.719,1.9327,0;7.2215,2.7973,0;7.4025,2.1137,0;3.3932,6.0351,0;2.6227,5.3976,0;2.6892,6.1016,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;-.433,3.2604,0;7.6667,5.7124,0;

Duplicates CHEMBL111846;CHEMBL325165

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111846.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111846.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111846.sdf

Formula	C₁₇H₂₅NO₃
MW	291.39
InChIKey	HRXCLBHABYXFES-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.0902
PSA	69.56
MR	83.252
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.01435
PM7_Total_Energy_ev	-3498.97273
PM7_Electronic_Energy_ev	-26856.6716
PM7_Dipole_Debye	5.55358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	319.07
PM7_COSMO_Volue_cubic_ang	374.95
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	2.834284993730765
OPENEYE_Name	2-hydroxy-~{N}-[[(1~{R},5~{S})-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methyl]benzamide
SMILES	c1ccc(c(c1)C(=O)NCC2(CC(CC(C2)(C)C)O)C)O
Canonical_SMILES	O[C@@H]1C[C@](C)(CNC(=O)c2ccccc2O)CC(C1)(C)C
InChI	1/C17H25NO3/c1-16(2)8-12(19)9-17(3,10-16)11-18-15(21)13-6-4-5-7-14(13)20/h4-7,12,19-20H,8-11H2,1-3H3,(H,18,21)/f/h18H
InChI_3D	1S/C17H25NO3/c1-16(2)8-12(19)9-17(3,10-16)11-18-15(21)13-6-4-5-7-14(13)20/h4-7,12,19-20H,8-11H2,1-3H3,(H,18,21)/t12-,17-/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,8,9,10,17,11,5,6,7,12,13,18,21,20,19/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9;s8s10;s9s10;s12;s12;s13;s13;s7s17;d7;s6;s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;6.1017,4.0093,0;4.7779,5.1311,0;4.4683,3.4239,0;5.767,4.9516,0;5.4573,3.2445,0;4.1236,4.3681,0;4.8523,1.6024,0;6.9703,2.365,0;3.0079,5.7164,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;7.4925,5.2437,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.4216,3.625,0;6.5362,4.2567,0;4.9522,5.5997,0;4.3472,5.3849,0;3.9758,3.3376,0;4.4668,2.9239,0;5.7699,5.4516,0;4.3831,1.7753,0;5.3215,1.4296,0;4.6794,1.1332,0;6.719,1.9327,0;7.2215,2.7973,0;7.4025,2.1137,0;3.3932,6.0351,0;2.6227,5.3976,0;2.6892,6.1016,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;-.433,3.2604,0;7.6667,5.7124,0;
Duplicates	CHEMBL111846;CHEMBL325165
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111846.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111846.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111846.sdf