CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185776 (2527576)

Formula C₂₁H₁₅ClN₄O₂

MW 390.83

InChIKey IWWASBWXIMPLAI-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.755

PSA 76.88

MR 107.628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.43528

PM7_Total_Energy_ev -4382.6442

PM7_Electronic_Energy_ev -34262.59995

PM7_Dipole_Debye 1.96004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 385.31

PM7_COSMO_Volue_cubic_ang 439.22

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 3.5413883033419022

OPENEYE_Name 3-(4-chlorophenyl)-4-oxo-~{N}-(4-pyridylmethyl)phthalazine-1-carboxamide

SMILES c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)NCc4ccncc4

Canonical_SMILES Clc1ccc(cc1)n1nc(C(=O)NCc2ccncc2)c2c(c1=O)cccc2

InChI 1/C21H15ClN4O2/c22-15-5-7-16(8-6-15)26-21(28)18-4-2-1-3-17(18)19(25-26)20(27)24-13-14-9-11-23-12-10-14/h1-12H,13H2,(H,24,27)/f/h24H

InChI_3D 1S/C21H15ClN4O2/c22-15-5-7-16(8-6-15)26-21(28)18-4-2-1-3-17(18)19(25-26)20(27)24-13-14-9-11-23-12-10-14/h1-12H,13H2,(H,24,27)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,21,15,17,16,13,14,18,20,19,28,22,25,23,24,27,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s9d10;s5d6;s7d8;s13;s14;s18;s15;s11d12;d18;s16s19s23;s20s21;d19;d20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;4.3362,2.5082,0;5.2041,1.0058,0;5.2066,3.011,0;6.0745,1.5087,0;4.3369,-4.4966,0;2.6019,-4.4964,0;4.3367,-5.5018,0;2.6017,-5.5016,0;1.7371,0,0;1.7358,1.0057,0;3.4694,-3.999,0;4.3394,1.5081,0;6.0802,2.5138,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;3.4695,-2.999,0;3.4692,-6.0094,0;3.4748,.0022,0;3.4735,1.0079,0;3.4696,-1.999,0;2.5985,2.5124,0;1.7376,-1.9988,0;6.9461,3.014,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9028,2.7574,0;5.2035,.5058,0;5.205,3.511,0;6.5069,1.2575,0;4.7695,-4.246,0;2.1692,-4.2457,0;4.7705,-5.7506,0;2.168,-5.7503,0;2.9695,-2.9989,0;3.9695,-2.9991,0;3.9027,-1.7491,0;

Duplicates CHEMBL5185776

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185776.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185776.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185776.sdf

Formula	C₂₁H₁₅ClN₄O₂
MW	390.83
InChIKey	IWWASBWXIMPLAI-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.755
PSA	76.88
MR	107.628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.43528
PM7_Total_Energy_ev	-4382.6442
PM7_Electronic_Energy_ev	-34262.59995
PM7_Dipole_Debye	1.96004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	385.31
PM7_COSMO_Volue_cubic_ang	439.22
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	3.5413883033419022
OPENEYE_Name	3-(4-chlorophenyl)-4-oxo-~{N}-(4-pyridylmethyl)phthalazine-1-carboxamide
SMILES	c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)NCc4ccncc4
Canonical_SMILES	Clc1ccc(cc1)n1nc(C(=O)NCc2ccncc2)c2c(c1=O)cccc2
InChI	1/C21H15ClN4O2/c22-15-5-7-16(8-6-15)26-21(28)18-4-2-1-3-17(18)19(25-26)20(27)24-13-14-9-11-23-12-10-14/h1-12H,13H2,(H,24,27)/f/h24H
InChI_3D	1S/C21H15ClN4O2/c22-15-5-7-16(8-6-15)26-21(28)18-4-2-1-3-17(18)19(25-26)20(27)24-13-14-9-11-23-12-10-14/h1-12H,13H2,(H,24,27)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,21,15,17,16,13,14,18,20,19,28,22,25,23,24,27,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s9d10;s5d6;s7d8;s13;s14;s18;s15;s11d12;d18;s16s19s23;s20s21;d19;d20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;4.3362,2.5082,0;5.2041,1.0058,0;5.2066,3.011,0;6.0745,1.5087,0;4.3369,-4.4966,0;2.6019,-4.4964,0;4.3367,-5.5018,0;2.6017,-5.5016,0;1.7371,0,0;1.7358,1.0057,0;3.4694,-3.999,0;4.3394,1.5081,0;6.0802,2.5138,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;3.4695,-2.999,0;3.4692,-6.0094,0;3.4748,.0022,0;3.4735,1.0079,0;3.4696,-1.999,0;2.5985,2.5124,0;1.7376,-1.9988,0;6.9461,3.014,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9028,2.7574,0;5.2035,.5058,0;5.205,3.511,0;6.5069,1.2575,0;4.7695,-4.246,0;2.1692,-4.2457,0;4.7705,-5.7506,0;2.168,-5.7503,0;2.9695,-2.9989,0;3.9695,-2.9991,0;3.9027,-1.7491,0;
Duplicates	CHEMBL5185776
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185776.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185776.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185776.sdf