CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104727 (4919)

Formula C₁₅H₉ClN₂O₃

MW 300.7

InChIKey PQMLATDGRJVRRA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.3093

PSA 83.05

MR 81.1027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.44103

PM7_Total_Energy_ev -3488.1194

PM7_Electronic_Energy_ev -23083.23911

PM7_Dipole_Debye 2.36435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -1.417

PM7_COSMO_Area_square_ang 286.69

PM7_COSMO_Volue_cubic_ang 316.59

PM7_Electron_Affinity_ev 1.417

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -5.4345

PM7_Electronigativity_ev 5.4345

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 3.6756428438083386

OPENEYE_Name 8-chloro-5-hydroxy-4-(2-pyridyl)-1~{H}-1-benzazepine-2,3-dione

SMILES c1ccnc(c1)c2c(c3ccc(cc3[nH]c(=O)c2=O)Cl)O

Canonical_SMILES Clc1ccc2c(c1)[nH]c(=O)c(=O)c(c2O)c1ccccn1

InChI 1/C15H9ClN2O3/c16-8-4-5-9-11(7-8)18-15(21)14(20)12(13(9)19)10-3-1-2-6-17-10/h1-7,19H,(H,18,20,21)/f/h18H

InChI_3D 1S/C15H9ClN2O3/c16-8-4-5-9-11(7-8)18-15(21)14(20)12(13(9)19)10-3-1-2-6-17-10/h1-7,19H,(H,18,20,21)

AuxInfo 1/1/N:1,2,5,4,3,7,6,10,8,11,9,13,12,14,15,21,16,17,20,18,19/F:m/rA:30nCCCCCCCCCCCCCCCNNOOOClHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s6d8;s4d6;d5;s8;s11d12;s13;s14;d7s11;s9s15;d14;d15;s12;s10;s1;s2;s3;s4;s5;s6;s7;s17;s20;/rC:-.4414,-3.4125,0;-1.4311,-3.2691,0;3.0837,-1.0052,0;3.9567,-.5076,0;.1822,-2.6307,0;3.0895,1.006,0;-1.8009,-2.3344,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;-.1876,-1.696,0;1.4241,-1.1362,0;.436,-.9143,0;;.4384,.9159,0;-1.1811,-1.5431,0;1.429,1.1418,0;-1,.0007,0;-.1859,1.6971,0;1.6481,-2.1108,0;4.8276,.9945,0;-.2574,-3.8774,0;-1.7412,-3.6613,0;3.0816,-1.5052,0;4.3887,-.7594,0;.6767,-2.7046,0;3.0902,1.506,0;-2.2958,-2.2627,0;1.5415,1.629,0;2.1262,-2.2574,0;

Duplicates CHEMBL104727

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104727.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104727.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104727.sdf

Formula	C₁₅H₉ClN₂O₃
MW	300.7
InChIKey	PQMLATDGRJVRRA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.3093
PSA	83.05
MR	81.1027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.44103
PM7_Total_Energy_ev	-3488.1194
PM7_Electronic_Energy_ev	-23083.23911
PM7_Dipole_Debye	2.36435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-1.417
PM7_COSMO_Area_square_ang	286.69
PM7_COSMO_Volue_cubic_ang	316.59
PM7_Electron_Affinity_ev	1.417
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-5.4345
PM7_Electronigativity_ev	5.4345
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	3.6756428438083386
OPENEYE_Name	8-chloro-5-hydroxy-4-(2-pyridyl)-1~{H}-1-benzazepine-2,3-dione
SMILES	c1ccnc(c1)c2c(c3ccc(cc3[nH]c(=O)c2=O)Cl)O
Canonical_SMILES	Clc1ccc2c(c1)[nH]c(=O)c(=O)c(c2O)c1ccccn1
InChI	1/C15H9ClN2O3/c16-8-4-5-9-11(7-8)18-15(21)14(20)12(13(9)19)10-3-1-2-6-17-10/h1-7,19H,(H,18,20,21)/f/h18H
InChI_3D	1S/C15H9ClN2O3/c16-8-4-5-9-11(7-8)18-15(21)14(20)12(13(9)19)10-3-1-2-6-17-10/h1-7,19H,(H,18,20,21)
AuxInfo	1/1/N:1,2,5,4,3,7,6,10,8,11,9,13,12,14,15,21,16,17,20,18,19/F:m/rA:30nCCCCCCCCCCCCCCCNNOOOClHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s6d8;s4d6;d5;s8;s11d12;s13;s14;d7s11;s9s15;d14;d15;s12;s10;s1;s2;s3;s4;s5;s6;s7;s17;s20;/rC:-.4414,-3.4125,0;-1.4311,-3.2691,0;3.0837,-1.0052,0;3.9567,-.5076,0;.1822,-2.6307,0;3.0895,1.006,0;-1.8009,-2.3344,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;-.1876,-1.696,0;1.4241,-1.1362,0;.436,-.9143,0;;.4384,.9159,0;-1.1811,-1.5431,0;1.429,1.1418,0;-1,.0007,0;-.1859,1.6971,0;1.6481,-2.1108,0;4.8276,.9945,0;-.2574,-3.8774,0;-1.7412,-3.6613,0;3.0816,-1.5052,0;4.3887,-.7594,0;.6767,-2.7046,0;3.0902,1.506,0;-2.2958,-2.2627,0;1.5415,1.629,0;2.1262,-2.2574,0;
Duplicates	CHEMBL104727
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104727.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104727.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104727.sdf