CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193089 (2535552)

Formula C₂₈H₂₀ClN₃O₂

MW 465.94

InChIKey NMQBNZUYFOPIAV-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.92

logP 6.027

PSA 63.99

MR 135.269

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.55347

PM7_Total_Energy_ev -5123.71542

PM7_Electronic_Energy_ev -43954.53998

PM7_Dipole_Debye 4.93106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 467.71

PM7_COSMO_Volue_cubic_ang 537.22

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 3.4391496790757383

OPENEYE_Name 3-(4-chlorophenyl)-4-oxo-~{N}-[(4-phenylphenyl)methyl]phthalazine-1-carboxamide

SMILES c1ccc(cc1)c2ccc(cc2)CNC(=O)c3c4ccccc4c(=O)n(n3)c5ccc(cc5)Cl

Canonical_SMILES Clc1ccc(cc1)n1nc(C(=O)NCc2ccc(cc2)c2ccccc2)c2c(c1=O)cccc2

InChI 1/C28H20ClN3O2/c29-22-14-16-23(17-15-22)32-28(34)25-9-5-4-8-24(25)26(31-32)27(33)30-18-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-17H,18H2,(H,30,33)/f/h30H

InChI_3D 1S/C28H20ClN3O2/c29-22-14-16-23(17-15-22)32-28(34)25-9-5-4-8-24(25)26(31-32)27(33)30-18-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-17H,18H2,(H,30,33)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,12,13,8,9,16,17,14,15,28,22,18,19,24,23,20,21,25,27,26,34,31,29,30,33,32/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;;;d14;s15;d6s7;s8d9s18;d10;d11s20;s12d13;s14d15;s16d17;s20;s21;s25;s22;d25;s23s26s29;s27s28;d26;d27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s31;/rC:3.4688,-9.0198,0;2.6014,-8.5222,0;4.3364,-8.5224,0;;0,1.0057,0;2.6015,-7.517,0;4.3365,-7.5172,0;2.6017,-5.5118,0;4.3367,-5.512,0;.8679,-.4978,0;.8679,1.5135,0;2.6019,-4.5066,0;4.3369,-4.5068,0;4.3362,2.5082,0;5.2041,1.0058,0;5.2066,3.011,0;6.0745,1.5087,0;3.4691,-7.0094,0;3.4692,-6.0094,0;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;3.4748,.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;3.4688,-9.5198,0;2.1687,-8.7728,0;4.769,-8.7731,0;-.4327,-.2506,0;-.4337,1.2544,0;2.1678,-7.2682,0;4.7703,-7.2685,0;2.1691,-5.7624,0;4.7694,-5.7627,0;.8677,-.9978,0;.8679,2.0135,0;2.1681,-4.2578,0;4.7706,-4.2581,0;3.9028,2.7574,0;5.2035,.5058,0;5.205,3.511,0;6.5069,1.2575,0;2.9695,-2.9989,0;3.9695,-2.9991,0;3.9027,-1.7491,0;

Duplicates CHEMBL5193089

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193089.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193089.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193089.sdf

Formula	C₂₈H₂₀ClN₃O₂
MW	465.94
InChIKey	NMQBNZUYFOPIAV-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.92
logP	6.027
PSA	63.99
MR	135.269
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.55347
PM7_Total_Energy_ev	-5123.71542
PM7_Electronic_Energy_ev	-43954.53998
PM7_Dipole_Debye	4.93106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	467.71
PM7_COSMO_Volue_cubic_ang	537.22
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	3.4391496790757383
OPENEYE_Name	3-(4-chlorophenyl)-4-oxo-~{N}-[(4-phenylphenyl)methyl]phthalazine-1-carboxamide
SMILES	c1ccc(cc1)c2ccc(cc2)CNC(=O)c3c4ccccc4c(=O)n(n3)c5ccc(cc5)Cl
Canonical_SMILES	Clc1ccc(cc1)n1nc(C(=O)NCc2ccc(cc2)c2ccccc2)c2c(c1=O)cccc2
InChI	1/C28H20ClN3O2/c29-22-14-16-23(17-15-22)32-28(34)25-9-5-4-8-24(25)26(31-32)27(33)30-18-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-17H,18H2,(H,30,33)/f/h30H
InChI_3D	1S/C28H20ClN3O2/c29-22-14-16-23(17-15-22)32-28(34)25-9-5-4-8-24(25)26(31-32)27(33)30-18-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-17H,18H2,(H,30,33)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,12,13,8,9,16,17,14,15,28,22,18,19,24,23,20,21,25,27,26,34,31,29,30,33,32/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;;;d14;s15;d6s7;s8d9s18;d10;d11s20;s12d13;s14d15;s16d17;s20;s21;s25;s22;d25;s23s26s29;s27s28;d26;d27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s31;/rC:3.4688,-9.0198,0;2.6014,-8.5222,0;4.3364,-8.5224,0;;0,1.0057,0;2.6015,-7.517,0;4.3365,-7.5172,0;2.6017,-5.5118,0;4.3367,-5.512,0;.8679,-.4978,0;.8679,1.5135,0;2.6019,-4.5066,0;4.3369,-4.5068,0;4.3362,2.5082,0;5.2041,1.0058,0;5.2066,3.011,0;6.0745,1.5087,0;3.4691,-7.0094,0;3.4692,-6.0094,0;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;3.4748,.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;3.4688,-9.5198,0;2.1687,-8.7728,0;4.769,-8.7731,0;-.4327,-.2506,0;-.4337,1.2544,0;2.1678,-7.2682,0;4.7703,-7.2685,0;2.1691,-5.7624,0;4.7694,-5.7627,0;.8677,-.9978,0;.8679,2.0135,0;2.1681,-4.2578,0;4.7706,-4.2581,0;3.9028,2.7574,0;5.2035,.5058,0;5.205,3.511,0;6.5069,1.2575,0;2.9695,-2.9989,0;3.9695,-2.9991,0;3.9027,-1.7491,0;
Duplicates	CHEMBL5193089
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193089.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193089.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193089.sdf