CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192402 (2534777)

Formula C₂₃H₁₇Cl₂N₃O₂

MW 438.31

InChIKey QRDRSMZYTTWVFA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 4.76

logP 5.0559

PSA 63.99

MR 119.65

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.6489

PM7_Total_Energy_ev -4736.48568

PM7_Electronic_Energy_ev -39925.3059

PM7_Dipole_Debye 5.58138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 399.66

PM7_COSMO_Volue_cubic_ang 494.67

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.448892561983471

OPENEYE_Name 3-(4-chlorophenyl)-~{N}-[2-(3-chlorophenyl)ethyl]-4-oxo-phthalazine-1-carboxamide

SMILES c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)NCCc4cccc(c4)Cl

Canonical_SMILES Clc1ccc(cc1)n1nc(C(=O)NCCc2cccc(c2)Cl)c2c(c1=O)cccc2

InChI 1/C23H17Cl2N3O2/c24-16-8-10-18(11-9-16)28-23(30)20-7-2-1-6-19(20)21(27-28)22(29)26-13-12-15-4-3-5-17(25)14-15/h1-11,14H,12-13H2,(H,26,29)/f/h26H

InChI_3D 1S/C23H17Cl2N3O2/c24-16-8-10-18(11-9-16)28-23(30)20-7-2-1-6-19(20)21(27-28)22(29)26-13-12-15-4-3-5-17(25)14-15/h1-11,14H,12-13H2,(H,26,29)

AuxInfo 1/1/N:1,2,3,6,9,4,5,10,11,7,8,22,23,12,15,17,18,16,13,14,19,21,20,29,30,26,24,25,28,27/E:(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;;d4;d5s13;s6d12;s7d8;s10d11;d9s12;s13;s14;s19;s15;s22;d19;s16s20s24;s21s23;d20;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s26;/rC:;0,1.0057,0;4.3388,-6.5004,0;.8679,-.4978,0;.8679,1.5135,0;4.3346,-5.5004,0;4.3362,2.5082,0;5.2041,1.0058,0;3.4689,-7.0042,0;5.2066,3.011,0;6.0745,1.5087,0;2.5994,-5.5028,0;1.7371,0,0;1.7358,1.0057,0;3.4693,-4.999,0;4.3394,1.5081,0;6.0802,2.5138,0;2.5948,-6.5079,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;3.4694,-3.999,0;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;1.7295,-7.009,0;-.4327,-.2506,0;-.4337,1.2544,0;4.7725,-6.7492,0;.8677,-.9978,0;.8679,2.0135,0;4.7672,-5.2498,0;3.9028,2.7574,0;5.2035,.5058,0;3.4711,-7.5042,0;5.205,3.511,0;6.5069,1.2575,0;2.1668,-5.2521,0;2.9694,-3.9989,0;3.9694,-3.9991,0;2.9695,-2.9989,0;3.9695,-2.9991,0;3.9027,-1.7491,0;

Duplicates CHEMBL5192402

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192402.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192402.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192402.sdf

Formula	C₂₃H₁₇Cl₂N₃O₂
MW	438.31
InChIKey	QRDRSMZYTTWVFA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	4.76
logP	5.0559
PSA	63.99
MR	119.65
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.6489
PM7_Total_Energy_ev	-4736.48568
PM7_Electronic_Energy_ev	-39925.3059
PM7_Dipole_Debye	5.58138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	399.66
PM7_COSMO_Volue_cubic_ang	494.67
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.448892561983471
OPENEYE_Name	3-(4-chlorophenyl)-~{N}-[2-(3-chlorophenyl)ethyl]-4-oxo-phthalazine-1-carboxamide
SMILES	c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)NCCc4cccc(c4)Cl
Canonical_SMILES	Clc1ccc(cc1)n1nc(C(=O)NCCc2cccc(c2)Cl)c2c(c1=O)cccc2
InChI	1/C23H17Cl2N3O2/c24-16-8-10-18(11-9-16)28-23(30)20-7-2-1-6-19(20)21(27-28)22(29)26-13-12-15-4-3-5-17(25)14-15/h1-11,14H,12-13H2,(H,26,29)/f/h26H
InChI_3D	1S/C23H17Cl2N3O2/c24-16-8-10-18(11-9-16)28-23(30)20-7-2-1-6-19(20)21(27-28)22(29)26-13-12-15-4-3-5-17(25)14-15/h1-11,14H,12-13H2,(H,26,29)
AuxInfo	1/1/N:1,2,3,6,9,4,5,10,11,7,8,22,23,12,15,17,18,16,13,14,19,21,20,29,30,26,24,25,28,27/E:(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;;d4;d5s13;s6d12;s7d8;s10d11;d9s12;s13;s14;s19;s15;s22;d19;s16s20s24;s21s23;d20;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s26;/rC:;0,1.0057,0;4.3388,-6.5004,0;.8679,-.4978,0;.8679,1.5135,0;4.3346,-5.5004,0;4.3362,2.5082,0;5.2041,1.0058,0;3.4689,-7.0042,0;5.2066,3.011,0;6.0745,1.5087,0;2.5994,-5.5028,0;1.7371,0,0;1.7358,1.0057,0;3.4693,-4.999,0;4.3394,1.5081,0;6.0802,2.5138,0;2.5948,-6.5079,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;3.4694,-3.999,0;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;1.7295,-7.009,0;-.4327,-.2506,0;-.4337,1.2544,0;4.7725,-6.7492,0;.8677,-.9978,0;.8679,2.0135,0;4.7672,-5.2498,0;3.9028,2.7574,0;5.2035,.5058,0;3.4711,-7.5042,0;5.205,3.511,0;6.5069,1.2575,0;2.1668,-5.2521,0;2.9694,-3.9989,0;3.9694,-3.9991,0;2.9695,-2.9989,0;3.9695,-2.9991,0;3.9027,-1.7491,0;
Duplicates	CHEMBL5192402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192402.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192402.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192402.sdf