CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111901 (13001)

Formula C₁₈H₂₇NO₃

MW 305.42

InChIKey KKAWWXZKEJBVTJ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 50

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 3.62

logP 3.3986

PSA 69.56

MR 88.218

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.98691

PM7_Total_Energy_ev -3648.85267

PM7_Electronic_Energy_ev -28919.0497

PM7_Dipole_Debye 5.81962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 339.5

PM7_COSMO_Volue_cubic_ang 401.64

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 8.844

PM7_Global_Hardness_ev 4.422

PM7_Global_Softness_ev 0.2261420171867933

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.1055

PM7_Electrophilicity_ev 2.612759950248756

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

SMILES c1cc(c(cc1C)C(=O)NCC2(CC(CC(C2)(C)C)O)C)O

Canonical_SMILES O[C@@H]1C[C@](C)(CNC(=O)c2cc(C)ccc2O)CC(C1)(C)C

InChI 1/C18H27NO3/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H27NO3/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18-/m0/s1

AuxInfo 1/1/N:14,15,16,17,1,2,3,8,9,10,18,5,11,4,6,7,12,13,19,22,21,20/E:(2,3)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;s8s9;s8s10;s9s10;s5;s12;s12;s13;s13;s7s18;d7;s6;s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;6.1017,4.0093,0;4.778,5.1311,0;4.4683,3.4239,0;5.767,4.9516,0;5.4573,3.2445,0;4.1236,4.3681,0;0,-1,0;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;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;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;5.77,5.4516,0;.5,-1,0;0,-1.5,0;-.5,-1,0;4.3831,1.7753,0;5.3215,1.4296,0;4.6794,1.1332,0;6.719,1.9327,0;7.2215,2.7972,0;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 CHEMBL111901;CHEMBL414399;CHEMBL2051964

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111901.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111901.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111901.sdf

Formula	C₁₈H₂₇NO₃
MW	305.42
InChIKey	KKAWWXZKEJBVTJ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	50
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	3.62
logP	3.3986
PSA	69.56
MR	88.218
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.98691
PM7_Total_Energy_ev	-3648.85267
PM7_Electronic_Energy_ev	-28919.0497
PM7_Dipole_Debye	5.81962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	339.5
PM7_COSMO_Volue_cubic_ang	401.64
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	8.844
PM7_Global_Hardness_ev	4.422
PM7_Global_Softness_ev	0.2261420171867933
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.1055
PM7_Electrophilicity_ev	2.612759950248756
OPENEYE_Name	2-hydroxy-~{N}-[[(1~{R},5~{S})-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methyl]-5-methyl-benzamide
SMILES	c1cc(c(cc1C)C(=O)NCC2(CC(CC(C2)(C)C)O)C)O
Canonical_SMILES	O[C@@H]1C[C@](C)(CNC(=O)c2cc(C)ccc2O)CC(C1)(C)C
InChI	1/C18H27NO3/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H27NO3/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18-/m0/s1
AuxInfo	1/1/N:14,15,16,17,1,2,3,8,9,10,18,5,11,4,6,7,12,13,19,22,21,20/E:(2,3)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;s8s9;s8s10;s9s10;s5;s12;s12;s13;s13;s7s18;d7;s6;s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;6.1017,4.0093,0;4.778,5.1311,0;4.4683,3.4239,0;5.767,4.9516,0;5.4573,3.2445,0;4.1236,4.3681,0;0,-1,0;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;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;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;5.77,5.4516,0;.5,-1,0;0,-1.5,0;-.5,-1,0;4.3831,1.7753,0;5.3215,1.4296,0;4.6794,1.1332,0;6.719,1.9327,0;7.2215,2.7972,0;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	CHEMBL111901;CHEMBL414399;CHEMBL2051964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111901.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111901.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111901.sdf