CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100539 (555)

Formula C₁₈H₂₃NO

MW 269.39

InChIKey XTUIDRJNCMLRAD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.0237

PSA 29.1

MR 80.9062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.79845

PM7_Total_Energy_ev -3003.98428

PM7_Electronic_Energy_ev -23648.05764

PM7_Dipole_Debye 3.6084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 292.03

PM7_COSMO_Volue_cubic_ang 346.2

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 9.121

PM7_Global_Hardness_ev 4.5605

PM7_Global_Softness_ev 0.2192742023900888

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -1.140125

PM7_Electrophilicity_ev 2.6512231389102072

OPENEYE_Name ~{N}-(1-adamantylmethyl)benzamide

SMILES c1ccc(cc1)C(=O)NCC23CC4CC(C2)CC(C4)C3

Canonical_SMILES O=C(c1ccccc1)NC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C18H23NO/c20-17(16-4-2-1-3-5-16)19-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15H,6-12H2,(H,19,20)/f/h19H

InChI_3D 1S/C18H23NO/c20-17(16-4-2-1-3-5-16)19-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15H,6-12H2,(H,19,20)/t13-,14+,15-,18-

AuxInfo 1/1/N:1,2,3,4,5,8,9,10,11,12,13,18,14,15,16,6,7,17,19,20/E:(2,3)(4,5)(6,7,8)(9,10,11)(13,14,15)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;;;s8s9s11;s8s10s12;s9s10s13;s11s12s13;s17;s7s18;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;/rC:1.0722,7.8239,0;1.9264,7.304,0;.192,7.3491,0;1.9003,6.2991,0;.1659,6.3442,0;1.0199,5.8141,0;.9939,4.8145,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;1.8206,3.2925,0;1.8466,4.2921,0;.1151,4.3372,0;1.0852,8.3237,0;2.3655,7.5433,0;-.234,7.6109,0;2.3274,6.0392,0;-.2742,6.1069,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;1.3208,3.3055,0;2.3204,3.2795,0;2.286,4.5308,0;

Duplicates CHEMBL100539

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100539.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100539.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100539.sdf

Formula	C₁₈H₂₃NO
MW	269.39
InChIKey	XTUIDRJNCMLRAD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.0237
PSA	29.1
MR	80.9062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.79845
PM7_Total_Energy_ev	-3003.98428
PM7_Electronic_Energy_ev	-23648.05764
PM7_Dipole_Debye	3.6084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	292.03
PM7_COSMO_Volue_cubic_ang	346.2
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	9.121
PM7_Global_Hardness_ev	4.5605
PM7_Global_Softness_ev	0.2192742023900888
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-1.140125
PM7_Electrophilicity_ev	2.6512231389102072
OPENEYE_Name	~{N}-(1-adamantylmethyl)benzamide
SMILES	c1ccc(cc1)C(=O)NCC23CC4CC(C2)CC(C4)C3
Canonical_SMILES	O=C(c1ccccc1)NC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C18H23NO/c20-17(16-4-2-1-3-5-16)19-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15H,6-12H2,(H,19,20)/f/h19H
InChI_3D	1S/C18H23NO/c20-17(16-4-2-1-3-5-16)19-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15H,6-12H2,(H,19,20)/t13-,14+,15-,18-
AuxInfo	1/1/N:1,2,3,4,5,8,9,10,11,12,13,18,14,15,16,6,7,17,19,20/E:(2,3)(4,5)(6,7,8)(9,10,11)(13,14,15)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;;;s8s9s11;s8s10s12;s9s10s13;s11s12s13;s17;s7s18;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;/rC:1.0722,7.8239,0;1.9264,7.304,0;.192,7.3491,0;1.9003,6.2991,0;.1659,6.3442,0;1.0199,5.8141,0;.9939,4.8145,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;1.8206,3.2925,0;1.8466,4.2921,0;.1151,4.3372,0;1.0852,8.3237,0;2.3655,7.5433,0;-.234,7.6109,0;2.3274,6.0392,0;-.2742,6.1069,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;1.3208,3.3055,0;2.3204,3.2795,0;2.286,4.5308,0;
Duplicates	CHEMBL100539
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100539.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100539.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100539.sdf