CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192251 (2534625)

Formula C₁₆H₁₄N₂O₂

MW 266.3

InChIKey NQTUXKPDXOIFRX-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.1944

PSA 65.12

MR 77.8049

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.8509

PM7_Total_Energy_ev -3116.7289

PM7_Electronic_Energy_ev -20548.64969

PM7_Dipole_Debye 3.8828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 294.06

PM7_COSMO_Volue_cubic_ang 318.19

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 2.576114353116464

OPENEYE_Name 3-hydroxy-~{N}-(1~{H}-indol-6-ylmethyl)benzamide

SMILES c1cc(cc(c1)O)C(=O)NCc2ccc3cc[nH]c3c2

Canonical_SMILES Oc1cccc(c1)C(=O)NCc1ccc2c(c1)[nH]cc2

InChI 1/C16H14N2O2/c19-14-3-1-2-13(9-14)16(20)18-10-11-4-5-12-6-7-17-15(12)8-11/h1-9,17,19H,10H2,(H,18,20)/f/h18H

InChI_3D 1S/C16H14N2O2/c19-14-3-1-2-13(9-14)16(20)18-10-11-4-5-12-6-7-17-15(12)8-11/h1-9,17,19H,10H2,(H,18,20)

AuxInfo 1/1/N:1,3,5,4,2,6,9,8,7,16,12,10,11,14,13,15,17,18,20,19/F:m/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d6;s2s6;s3d7;s4d8;s8d10;d5s7;s11;s12;s9s13;s15s16;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s20;/rC:-5.202,1.9879,0;.868,-.4978,0;-4.3323,1.4942,0;;-5.2065,2.9931,0;2.6938,-.3125,0;-3.4715,3.0008,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-3.467,1.9956,0;0,1.0058,0;1.736,1.0058,0;-4.3412,3.5046,0;-2.5995,1.4981,0;-.8675,1.5032,0;2.6938,1.3169,0;-1.735,2.0007,0;-2.5966,.4981,0;-4.3456,4.5046,0;-5.6336,1.7354,0;.8677,-.9978,0;-4.3301,.9943,0;-.4327,-.2506,0;-5.6413,3.2399,0;2.8483,-.788,0;-3.0388,3.2514,0;.868,2.0138,0;3.7858,.5023,0;-1.1162,1.0695,0;-.6188,1.937,0;2.8483,1.7924,0;-1.7365,2.5007,0;-4.7797,4.7527,0;

Duplicates CHEMBL5192251

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192251.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192251.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192251.sdf

Formula	C₁₆H₁₄N₂O₂
MW	266.3
InChIKey	NQTUXKPDXOIFRX-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.1944
PSA	65.12
MR	77.8049
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.8509
PM7_Total_Energy_ev	-3116.7289
PM7_Electronic_Energy_ev	-20548.64969
PM7_Dipole_Debye	3.8828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	294.06
PM7_COSMO_Volue_cubic_ang	318.19
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	2.576114353116464
OPENEYE_Name	3-hydroxy-~{N}-(1~{H}-indol-6-ylmethyl)benzamide
SMILES	c1cc(cc(c1)O)C(=O)NCc2ccc3cc[nH]c3c2
Canonical_SMILES	Oc1cccc(c1)C(=O)NCc1ccc2c(c1)[nH]cc2
InChI	1/C16H14N2O2/c19-14-3-1-2-13(9-14)16(20)18-10-11-4-5-12-6-7-17-15(12)8-11/h1-9,17,19H,10H2,(H,18,20)/f/h18H
InChI_3D	1S/C16H14N2O2/c19-14-3-1-2-13(9-14)16(20)18-10-11-4-5-12-6-7-17-15(12)8-11/h1-9,17,19H,10H2,(H,18,20)
AuxInfo	1/1/N:1,3,5,4,2,6,9,8,7,16,12,10,11,14,13,15,17,18,20,19/F:m/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d6;s2s6;s3d7;s4d8;s8d10;d5s7;s11;s12;s9s13;s15s16;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s20;/rC:-5.202,1.9879,0;.868,-.4978,0;-4.3323,1.4942,0;;-5.2065,2.9931,0;2.6938,-.3125,0;-3.4715,3.0008,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-3.467,1.9956,0;0,1.0058,0;1.736,1.0058,0;-4.3412,3.5046,0;-2.5995,1.4981,0;-.8675,1.5032,0;2.6938,1.3169,0;-1.735,2.0007,0;-2.5966,.4981,0;-4.3456,4.5046,0;-5.6336,1.7354,0;.8677,-.9978,0;-4.3301,.9943,0;-.4327,-.2506,0;-5.6413,3.2399,0;2.8483,-.788,0;-3.0388,3.2514,0;.868,2.0138,0;3.7858,.5023,0;-1.1162,1.0695,0;-.6188,1.937,0;2.8483,1.7924,0;-1.7365,2.5007,0;-4.7797,4.7527,0;
Duplicates	CHEMBL5192251
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192251.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192251.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192251.sdf