CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185549 (2527350)

Formula C₁₇H₁₄ClFN₂O₂

MW 332.76

InChIKey HJLHBCWTAFVGIA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.6321

PSA 49.41

MR 90.8552

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.07404

PM7_Total_Energy_ev -3972.4506

PM7_Electronic_Energy_ev -27390.63619

PM7_Dipole_Debye 1.88804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 323.68

PM7_COSMO_Volue_cubic_ang 364.9

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 2.9855731562722316

OPENEYE_Name ~{N}-(3-chloro-4-fluoro-phenyl)-5-oxo-3,4-dihydro-2~{H}-1-benzazepine-1-carboxamide

SMILES c1ccc2c(c1)C(=O)CCCN2C(=O)Nc3ccc(c(c3)Cl)F

Canonical_SMILES O=C(N1CCCC(=O)c2c1cccc2)Nc1ccc(c(c1)Cl)F

InChI 1/C17H14ClFN2O2/c18-13-10-11(7-8-14(13)19)20-17(23)21-9-3-6-16(22)12-4-1-2-5-15(12)21/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,23)/f/h20H

InChI_3D 1S/C17H14ClFN2O2/c18-13-10-11(7-8-14(13)19)20-17(23)21-9-3-6-16(22)12-4-1-2-5-15(12)21/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,23)

AuxInfo 1/1/N:1,2,16,3,4,15,5,6,17,7,10,8,12,11,9,13,14,23,22,19,18,20,21/F:m/rA:37nCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;s8;;s13;s15;s16;s9s14s17;s10s14;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s19;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;.4175,4.4557,0;.6383,5.4311,0;2.1087,4.0678,0;2.2192,-.5026,0;2.222,.5029,0;1.1478,3.7726,0;1.5992,5.7263,0;2.3392,5.0461,0;1.4241,-1.1362,0;1.654,2.1161,0;.436,-.9143,0;;.4384,.9159,0;1.429,1.1418,0;.9228,2.7982,0;1.6481,-2.1108,0;2.6104,2.4084,0;1.8199,6.7016,0;3.2952,5.3398,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;-.0605,4.3089,0;.2717,5.771,0;2.4738,3.7262,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4446,2.6521,0;

Duplicates CHEMBL5185549

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185549.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185549.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185549.sdf

Formula	C₁₇H₁₄ClFN₂O₂
MW	332.76
InChIKey	HJLHBCWTAFVGIA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.6321
PSA	49.41
MR	90.8552
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.07404
PM7_Total_Energy_ev	-3972.4506
PM7_Electronic_Energy_ev	-27390.63619
PM7_Dipole_Debye	1.88804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	323.68
PM7_COSMO_Volue_cubic_ang	364.9
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	2.9855731562722316
OPENEYE_Name	~{N}-(3-chloro-4-fluoro-phenyl)-5-oxo-3,4-dihydro-2~{H}-1-benzazepine-1-carboxamide
SMILES	c1ccc2c(c1)C(=O)CCCN2C(=O)Nc3ccc(c(c3)Cl)F
Canonical_SMILES	O=C(N1CCCC(=O)c2c1cccc2)Nc1ccc(c(c1)Cl)F
InChI	1/C17H14ClFN2O2/c18-13-10-11(7-8-14(13)19)20-17(23)21-9-3-6-16(22)12-4-1-2-5-15(12)21/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,23)/f/h20H
InChI_3D	1S/C17H14ClFN2O2/c18-13-10-11(7-8-14(13)19)20-17(23)21-9-3-6-16(22)12-4-1-2-5-15(12)21/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,23)
AuxInfo	1/1/N:1,2,16,3,4,15,5,6,17,7,10,8,12,11,9,13,14,23,22,19,18,20,21/F:m/rA:37nCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;s8;;s13;s15;s16;s9s14s17;s10s14;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s19;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;.4175,4.4557,0;.6383,5.4311,0;2.1087,4.0678,0;2.2192,-.5026,0;2.222,.5029,0;1.1478,3.7726,0;1.5992,5.7263,0;2.3392,5.0461,0;1.4241,-1.1362,0;1.654,2.1161,0;.436,-.9143,0;;.4384,.9159,0;1.429,1.1418,0;.9228,2.7982,0;1.6481,-2.1108,0;2.6104,2.4084,0;1.8199,6.7016,0;3.2952,5.3398,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;-.0605,4.3089,0;.2717,5.771,0;2.4738,3.7262,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4446,2.6521,0;
Duplicates	CHEMBL5185549
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185549.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185549.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185549.sdf