CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189477 (2531557)

Formula C₁₅H₁₂Cl₂N₂O₂

MW 323.18

InChIKey INMXVPIDJYQHLS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.2778

PSA 62.22

MR 84.476

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.9979

PM7_Total_Energy_ev -3500.8671

PM7_Electronic_Energy_ev -24729.63996

PM7_Dipole_Debye 5.80729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.85

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 295.02

PM7_COSMO_Volue_cubic_ang 345.56

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 9.85

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -5.434

PM7_Electronigativity_ev 5.434

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 3.3433374094202897

OPENEYE_Name (4~{S},5~{R})-7,8-dichloro-5-hydroxy-4-(2-pyridyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

SMILES c1ccnc(c1)C2CNC(=O)c3cc(c(cc3C2O)Cl)Cl

Canonical_SMILES O[C@@H]1[C@@H](CNC(=O)c2c1cc(Cl)c(c2)Cl)c1ccccn1

InChI 1/C15H12Cl2N2O2/c16-11-5-8-9(6-12(11)17)15(21)19-7-10(14(8)20)13-3-1-2-4-18-13/h1-6,10,14,20H,7H2,(H,19,21)/f/h19H

InChI_3D 1S/C15H12Cl2N2O2/c16-11-5-8-9(6-12(11)17)15(21)19-7-10(14(8)20)13-3-1-2-4-18-13/h1-6,10,14,20H,7H2,(H,19,21)/t10-,14-/m0/s1

AuxInfo 1/1/N:1,2,3,6,5,4,13,8,7,15,10,9,11,14,12,21,20,16,17,19,18/F:m/rA:33cCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;s4;s5d9;d3;s7;;s8;s11s13s14;d6s11;s12s13;d12;s14;s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s17;s19;/rC:-2.5385,2.4848,0;-3.2219,1.7547,0;-1.5632,2.2637,0;3.0837,-1.0052,0;3.0895,1.006,0;-2.927,.7937,0;2.2192,-.5026,0;2.222,.5029,0;3.9567,-.5076,0;3.9596,.4979,0;-1.2683,1.3027,0;1.4241,-1.1362,0;;1.429,1.1418,0;.4384,.9159,0;-1.9487,.5628,0;.436,-.9143,0;1.6481,-2.1108,0;.6725,2.7199,0;4.8206,-1.0112,0;4.8276,.9945,0;-2.6852,2.9628,0;-3.709,1.8673,0;-1.2231,2.6302,0;3.0816,-1.5052,0;3.0902,1.506,0;-3.2687,.4287,0;-.3915,-.3111,0;-.391,.3116,0;1.821,1.4522,0;.4381,1.4159,0;.1242,-1.3052,0;.9549,3.1325,0;

Duplicates CHEMBL5189477

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189477.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189477.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189477.sdf

Formula	C₁₅H₁₂Cl₂N₂O₂
MW	323.18
InChIKey	INMXVPIDJYQHLS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.2778
PSA	62.22
MR	84.476
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.9979
PM7_Total_Energy_ev	-3500.8671
PM7_Electronic_Energy_ev	-24729.63996
PM7_Dipole_Debye	5.80729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.85
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	295.02
PM7_COSMO_Volue_cubic_ang	345.56
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	9.85
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-5.434
PM7_Electronigativity_ev	5.434
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	3.3433374094202897
OPENEYE_Name	(4~{S},5~{R})-7,8-dichloro-5-hydroxy-4-(2-pyridyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILES	c1ccnc(c1)C2CNC(=O)c3cc(c(cc3C2O)Cl)Cl
Canonical_SMILES	O[C@@H]1[C@@H](CNC(=O)c2c1cc(Cl)c(c2)Cl)c1ccccn1
InChI	1/C15H12Cl2N2O2/c16-11-5-8-9(6-12(11)17)15(21)19-7-10(14(8)20)13-3-1-2-4-18-13/h1-6,10,14,20H,7H2,(H,19,21)/f/h19H
InChI_3D	1S/C15H12Cl2N2O2/c16-11-5-8-9(6-12(11)17)15(21)19-7-10(14(8)20)13-3-1-2-4-18-13/h1-6,10,14,20H,7H2,(H,19,21)/t10-,14-/m0/s1
AuxInfo	1/1/N:1,2,3,6,5,4,13,8,7,15,10,9,11,14,12,21,20,16,17,19,18/F:m/rA:33cCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;s4;s5d9;d3;s7;;s8;s11s13s14;d6s11;s12s13;d12;s14;s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s17;s19;/rC:-2.5385,2.4848,0;-3.2219,1.7547,0;-1.5632,2.2637,0;3.0837,-1.0052,0;3.0895,1.006,0;-2.927,.7937,0;2.2192,-.5026,0;2.222,.5029,0;3.9567,-.5076,0;3.9596,.4979,0;-1.2683,1.3027,0;1.4241,-1.1362,0;;1.429,1.1418,0;.4384,.9159,0;-1.9487,.5628,0;.436,-.9143,0;1.6481,-2.1108,0;.6725,2.7199,0;4.8206,-1.0112,0;4.8276,.9945,0;-2.6852,2.9628,0;-3.709,1.8673,0;-1.2231,2.6302,0;3.0816,-1.5052,0;3.0902,1.506,0;-3.2687,.4287,0;-.3915,-.3111,0;-.391,.3116,0;1.821,1.4522,0;.4381,1.4159,0;.1242,-1.3052,0;.9549,3.1325,0;
Duplicates	CHEMBL5189477
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189477.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189477.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189477.sdf