CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104558 (4737)

Formula C₁₆H₁₀ClNO₄

MW 315.71

InChIKey MQKDPCFZNQOSJQ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.6199

PSA 90.39

MR 85.3307

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.13245

PM7_Total_Energy_ev -3733.80198

PM7_Electronic_Energy_ev -24923.27984

PM7_Dipole_Debye 3.28025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 302.54

PM7_COSMO_Volue_cubic_ang 338.23

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 3.5464683019573617

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

SMILES c1cc(ccc1c2c(c3ccc(cc3[nH]c(=O)c2=O)Cl)O)O

Canonical_SMILES Oc1ccc(cc1)c1c(=O)c(=O)[nH]c2c(c1O)ccc(c2)Cl

InChI 1/C16H10ClNO4/c17-9-3-6-11-12(7-9)18-16(22)15(21)13(14(11)20)8-1-4-10(19)5-2-8/h1-7,19-20H,(H,18,21,22)/f/h18H

InChI_3D 1S/C16H10ClNO4/c17-9-3-6-11-12(7-9)18-16(22)15(21)13(14(11)20)8-1-4-10(19)5-2-8/h1-7,19-20H,(H,18,21,22)

AuxInfo 1/1/N:1,2,6,4,5,3,7,8,12,11,9,10,13,14,15,16,22,17,20,21,18,19/E:(1,2)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s8;s9d13;s13;s15;s10s16;d15;d16;s11;s14;s12;s1;s2;s3;s4;s5;s6;s7;s17;s20;s21;/rC:.1803,-2.6259,0;-1.176,-1.5439,0;3.0837,-1.0052,0;-.4466,-3.4117,0;-1.8029,-2.3297,0;3.9567,-.5076,0;3.0895,1.006,0;-.1876,-1.696,0;2.2192,-.5026,0;2.222,.5029,0;-1.4413,-3.2676,0;3.9596,.4979,0;.436,-.9143,0;1.4241,-1.1362,0;;.4384,.9159,0;1.429,1.1418,0;-1,.0007,0;-.1859,1.6971,0;-2.065,-4.0493,0;1.6481,-2.1108,0;4.8276,.9945,0;.6748,-2.6998,0;-1.3579,-1.0782,0;3.0816,-1.5052,0;-.2626,-3.8766,0;-2.2971,-2.2537,0;4.3887,-.7594,0;3.0902,1.506,0;1.5415,1.629,0;-1.8824,-4.5148,0;2.1262,-2.2574,0;

Duplicates CHEMBL104558

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104558.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104558.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104558.sdf

Formula	C₁₆H₁₀ClNO₄
MW	315.71
InChIKey	MQKDPCFZNQOSJQ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.6199
PSA	90.39
MR	85.3307
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.13245
PM7_Total_Energy_ev	-3733.80198
PM7_Electronic_Energy_ev	-24923.27984
PM7_Dipole_Debye	3.28025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	302.54
PM7_COSMO_Volue_cubic_ang	338.23
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	3.5464683019573617
OPENEYE_Name	8-chloro-5-hydroxy-4-(4-hydroxyphenyl)-1~{H}-1-benzazepine-2,3-dione
SMILES	c1cc(ccc1c2c(c3ccc(cc3[nH]c(=O)c2=O)Cl)O)O
Canonical_SMILES	Oc1ccc(cc1)c1c(=O)c(=O)[nH]c2c(c1O)ccc(c2)Cl
InChI	1/C16H10ClNO4/c17-9-3-6-11-12(7-9)18-16(22)15(21)13(14(11)20)8-1-4-10(19)5-2-8/h1-7,19-20H,(H,18,21,22)/f/h18H
InChI_3D	1S/C16H10ClNO4/c17-9-3-6-11-12(7-9)18-16(22)15(21)13(14(11)20)8-1-4-10(19)5-2-8/h1-7,19-20H,(H,18,21,22)
AuxInfo	1/1/N:1,2,6,4,5,3,7,8,12,11,9,10,13,14,15,16,22,17,20,21,18,19/E:(1,2)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s8;s9d13;s13;s15;s10s16;d15;d16;s11;s14;s12;s1;s2;s3;s4;s5;s6;s7;s17;s20;s21;/rC:.1803,-2.6259,0;-1.176,-1.5439,0;3.0837,-1.0052,0;-.4466,-3.4117,0;-1.8029,-2.3297,0;3.9567,-.5076,0;3.0895,1.006,0;-.1876,-1.696,0;2.2192,-.5026,0;2.222,.5029,0;-1.4413,-3.2676,0;3.9596,.4979,0;.436,-.9143,0;1.4241,-1.1362,0;;.4384,.9159,0;1.429,1.1418,0;-1,.0007,0;-.1859,1.6971,0;-2.065,-4.0493,0;1.6481,-2.1108,0;4.8276,.9945,0;.6748,-2.6998,0;-1.3579,-1.0782,0;3.0816,-1.5052,0;-.2626,-3.8766,0;-2.2971,-2.2537,0;4.3887,-.7594,0;3.0902,1.506,0;1.5415,1.629,0;-1.8824,-4.5148,0;2.1262,-2.2574,0;
Duplicates	CHEMBL104558
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104558.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104558.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104558.sdf