CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193004 (2535458)

Formula C₂₂H₁₄ClN₅O₂

MW 415.84

InChIKey GGJLMRXWYSCPNW-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.2407

PSA 92.67

MR 116.216

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.29493

PM7_Total_Energy_ev -4677.66586

PM7_Electronic_Energy_ev -37101.43722

PM7_Dipole_Debye 4.73903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -1.579

PM7_COSMO_Area_square_ang 402.85

PM7_COSMO_Volue_cubic_ang 448.83

PM7_Electron_Affinity_ev 1.579

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -5.3545

PM7_Electronigativity_ev 5.3545

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 3.7969368626671964

OPENEYE_Name ~{N}-(1~{H}-benzimidazol-2-yl)-3-(4-chlorophenyl)-4-oxo-phthalazine-1-carboxamide

SMILES c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)Nc4nc5ccccc5[nH]4

Canonical_SMILES Clc1ccc(cc1)n1nc(C(=O)Nc2nc3c([nH]2)cccc3)c2c(c1=O)cccc2

InChI 1/C22H14ClN5O2/c23-13-9-11-14(12-10-13)28-21(30)16-6-2-1-5-15(16)19(27-28)20(29)26-22-24-17-7-3-4-8-18(17)25-22/h1-12H,(H2,24,25,26,29)/f/h24,26H

InChI_3D 1S/C22H14ClN5O2/c23-13-9-11-14(12-10-13)28-21(30)16-6-2-1-5-15(16)19(27-28)20(29)26-22-24-17-7-3-4-8-18(17)25-22/h1-12H,(H2,24,25,26,29)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,18,17,13,14,15,16,20,22,21,19,30,23,25,27,24,26,29,28/E:(3,4)(7,8)(9,10)(11,12)(17,18)(24,25)/F:1,2,4,3,5,6,8,7,11,12,9,10,18,17,13,14,16,15,20,22,21,19,30,25,23,27,24,26,29,28/E:(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d9;s10;d5;d6s13;d7;d8s15;s9d10;s11d12;;s13;s14;s20;s15d19;d20;s16s19;s17s21s24;s19s22;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s27;/rC:;0,1.0057,0;3.9711,-6.2849,0;2.9653,-6.2847,0;.8679,-.4978,0;.8679,1.5135,0;4.4692,-5.417,0;2.4576,-5.4166,0;4.3362,2.5082,0;5.2041,1.0058,0;5.2066,3.011,0;6.0745,1.5087,0;1.7371,0,0;1.7358,1.0057,0;3.9728,-4.5489,0;2.9657,-4.5487,0;4.3394,1.5081,0;6.0802,2.5138,0;3.4695,-2.999,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.2842,-3.5911,0;3.4748,.0022,0;2.6548,-3.5909,0;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;4.2217,-6.7176,0;2.7165,-6.7184,0;.8677,-.9978,0;.8679,2.0135,0;4.9692,-5.4173,0;1.9576,-5.4165,0;3.9028,2.7574,0;5.2035,.5058,0;5.205,3.511,0;6.5069,1.2575,0;2.1793,-3.4362,0;3.9027,-1.7491,0;

Duplicates CHEMBL5193004

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193004.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193004.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193004.sdf

Formula	C₂₂H₁₄ClN₅O₂
MW	415.84
InChIKey	GGJLMRXWYSCPNW-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.2407
PSA	92.67
MR	116.216
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.29493
PM7_Total_Energy_ev	-4677.66586
PM7_Electronic_Energy_ev	-37101.43722
PM7_Dipole_Debye	4.73903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-1.579
PM7_COSMO_Area_square_ang	402.85
PM7_COSMO_Volue_cubic_ang	448.83
PM7_Electron_Affinity_ev	1.579
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-5.3545
PM7_Electronigativity_ev	5.3545
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	3.7969368626671964
OPENEYE_Name	~{N}-(1~{H}-benzimidazol-2-yl)-3-(4-chlorophenyl)-4-oxo-phthalazine-1-carboxamide
SMILES	c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)Nc4nc5ccccc5[nH]4
Canonical_SMILES	Clc1ccc(cc1)n1nc(C(=O)Nc2nc3c([nH]2)cccc3)c2c(c1=O)cccc2
InChI	1/C22H14ClN5O2/c23-13-9-11-14(12-10-13)28-21(30)16-6-2-1-5-15(16)19(27-28)20(29)26-22-24-17-7-3-4-8-18(17)25-22/h1-12H,(H2,24,25,26,29)/f/h24,26H
InChI_3D	1S/C22H14ClN5O2/c23-13-9-11-14(12-10-13)28-21(30)16-6-2-1-5-15(16)19(27-28)20(29)26-22-24-17-7-3-4-8-18(17)25-22/h1-12H,(H2,24,25,26,29)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,18,17,13,14,15,16,20,22,21,19,30,23,25,27,24,26,29,28/E:(3,4)(7,8)(9,10)(11,12)(17,18)(24,25)/F:1,2,4,3,5,6,8,7,11,12,9,10,18,17,13,14,16,15,20,22,21,19,30,25,23,27,24,26,29,28/E:(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d9;s10;d5;d6s13;d7;d8s15;s9d10;s11d12;;s13;s14;s20;s15d19;d20;s16s19;s17s21s24;s19s22;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s27;/rC:;0,1.0057,0;3.9711,-6.2849,0;2.9653,-6.2847,0;.8679,-.4978,0;.8679,1.5135,0;4.4692,-5.417,0;2.4576,-5.4166,0;4.3362,2.5082,0;5.2041,1.0058,0;5.2066,3.011,0;6.0745,1.5087,0;1.7371,0,0;1.7358,1.0057,0;3.9728,-4.5489,0;2.9657,-4.5487,0;4.3394,1.5081,0;6.0802,2.5138,0;3.4695,-2.999,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.2842,-3.5911,0;3.4748,.0022,0;2.6548,-3.5909,0;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;4.2217,-6.7176,0;2.7165,-6.7184,0;.8677,-.9978,0;.8679,2.0135,0;4.9692,-5.4173,0;1.9576,-5.4165,0;3.9028,2.7574,0;5.2035,.5058,0;5.205,3.511,0;6.5069,1.2575,0;2.1793,-3.4362,0;3.9027,-1.7491,0;
Duplicates	CHEMBL5193004
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193004.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193004.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193004.sdf