CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199391 (2542346)

Formula C₂₉H₂₂ClN₃O₂

MW 479.96

InChIKey XGNPYPJXBPJPFE-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 5.8817

PSA 55.2

MR 139.222

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.56363

PM7_Total_Energy_ev -5273.16831

PM7_Electronic_Energy_ev -50340.23385

PM7_Dipole_Debye 6.21191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 438.35

PM7_COSMO_Volue_cubic_ang 562.26

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 3.27627183967112

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

SMILES c1ccc(cc1)CN(C(=O)c2c3ccccc3c(=O)n(n2)c4ccc(cc4)Cl)Cc5ccccc5

Canonical_SMILES Clc1ccc(cc1)n1nc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c2c(c1=O)cccc2

InChI 1/C29H22ClN3O2/c30-23-15-17-24(18-16-23)33-28(34)26-14-8-7-13-25(26)27(31-33)29(35)32(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-18H,19-20H2

InChI_3D 1S/C29H22ClN3O2/c30-23-15-17-24(18-16-23)33-28(34)26-14-8-7-13-25(26)27(31-33)29(35)32(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-18H,19-20H2

AuxInfo 1/0/N:1,2,5,6,7,8,3,4,11,12,13,14,9,10,17,18,15,16,28,29,21,22,24,23,19,20,25,26,27,35,30,32,31,33,34/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)(21,22)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;;;d15;s16;d9;d10s19;d11s12;d13s14;s15d16;s17d18;s19;s20;s25;s21;s22;d25;s23s26s30;s27s28s29;d26;d27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s29;s29;/rC:6.9429,-.7442,0;3.4691,-6.7594,0;;0,1.0057,0;6.9457,-1.7442,0;6.0784,-.2416,0;2.6016,-6.2618,0;4.3366,-6.262,0;.8679,-.4978,0;.8679,1.5135,0;6.0751,-2.2467,0;5.2078,-.7441,0;2.6018,-5.2566,0;4.3368,-5.2568,0;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;5.2017,-1.7492,0;3.4693,-4.749,0;4.3394,1.5081,0;6.0802,2.5138,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6036,-2.2489,0;4.3356,-2.2491,0;3.4694,-3.749,0;3.4748,.0022,0;3.4735,1.0079,0;3.4696,-2.749,0;2.5985,2.5124,0;1.7375,-2.7488,0;6.9461,3.014,0;7.3759,-.4943,0;3.469,-7.2594,0;-.4327,-.2506,0;-.4337,1.2544,0;7.379,-1.9937,0;6.0792,.2584,0;2.169,-6.5124,0;4.7693,-6.5127,0;.8677,-.9978,0;.8679,2.0135,0;6.0765,-2.7467,0;4.7755,-.4928,0;2.168,-5.0078,0;4.7705,-5.0081,0;3.9028,2.7574,0;5.2035,.5058,0;5.205,3.511,0;6.5069,1.2575,0;4.5856,-2.6821,0;4.0857,-1.8161,0;2.9694,-3.7489,0;3.9694,-3.7491,0;

Duplicates CHEMBL5199391

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199391.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199391.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199391.sdf

Formula	C₂₉H₂₂ClN₃O₂
MW	479.96
InChIKey	XGNPYPJXBPJPFE-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	5.8817
PSA	55.2
MR	139.222
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.56363
PM7_Total_Energy_ev	-5273.16831
PM7_Electronic_Energy_ev	-50340.23385
PM7_Dipole_Debye	6.21191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	438.35
PM7_COSMO_Volue_cubic_ang	562.26
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	3.27627183967112
OPENEYE_Name	~{N},~{N}-dibenzyl-3-(4-chlorophenyl)-4-oxo-phthalazine-1-carboxamide
SMILES	c1ccc(cc1)CN(C(=O)c2c3ccccc3c(=O)n(n2)c4ccc(cc4)Cl)Cc5ccccc5
Canonical_SMILES	Clc1ccc(cc1)n1nc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c2c(c1=O)cccc2
InChI	1/C29H22ClN3O2/c30-23-15-17-24(18-16-23)33-28(34)26-14-8-7-13-25(26)27(31-33)29(35)32(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-18H,19-20H2
InChI_3D	1S/C29H22ClN3O2/c30-23-15-17-24(18-16-23)33-28(34)26-14-8-7-13-25(26)27(31-33)29(35)32(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-18H,19-20H2
AuxInfo	1/0/N:1,2,5,6,7,8,3,4,11,12,13,14,9,10,17,18,15,16,28,29,21,22,24,23,19,20,25,26,27,35,30,32,31,33,34/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)(21,22)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;;;d15;s16;d9;d10s19;d11s12;d13s14;s15d16;s17d18;s19;s20;s25;s21;s22;d25;s23s26s30;s27s28s29;d26;d27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s29;s29;/rC:6.9429,-.7442,0;3.4691,-6.7594,0;;0,1.0057,0;6.9457,-1.7442,0;6.0784,-.2416,0;2.6016,-6.2618,0;4.3366,-6.262,0;.8679,-.4978,0;.8679,1.5135,0;6.0751,-2.2467,0;5.2078,-.7441,0;2.6018,-5.2566,0;4.3368,-5.2568,0;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;5.2017,-1.7492,0;3.4693,-4.749,0;4.3394,1.5081,0;6.0802,2.5138,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6036,-2.2489,0;4.3356,-2.2491,0;3.4694,-3.749,0;3.4748,.0022,0;3.4735,1.0079,0;3.4696,-2.749,0;2.5985,2.5124,0;1.7375,-2.7488,0;6.9461,3.014,0;7.3759,-.4943,0;3.469,-7.2594,0;-.4327,-.2506,0;-.4337,1.2544,0;7.379,-1.9937,0;6.0792,.2584,0;2.169,-6.5124,0;4.7693,-6.5127,0;.8677,-.9978,0;.8679,2.0135,0;6.0765,-2.7467,0;4.7755,-.4928,0;2.168,-5.0078,0;4.7705,-5.0081,0;3.9028,2.7574,0;5.2035,.5058,0;5.205,3.511,0;6.5069,1.2575,0;4.5856,-2.6821,0;4.0857,-1.8161,0;2.9694,-3.7489,0;3.9694,-3.7491,0;
Duplicates	CHEMBL5199391
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199391.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199391.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199391.sdf