CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187744 (2529676)

Formula C₂₅H₂₁ClN₄O₃

MW 460.92

InChIKey MBTBGWWJTWUHIO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.266

PSA 76.46

MR 132.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.59536

PM7_Total_Energy_ev -5249.90103

PM7_Electronic_Energy_ev -44034.87475

PM7_Dipole_Debye 4.14819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.095

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 453.4

PM7_COSMO_Volue_cubic_ang 516.04

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 8.095

PM7_Energy_Gap_ev 6.744

PM7_Global_Hardness_ev 3.372

PM7_Global_Softness_ev 0.29655990510083036

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -0.843

PM7_Electrophilicity_ev 3.3076407176749703

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

SMILES c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)Nc4ccc(cc4)N5CCOCC5

Canonical_SMILES Clc1ccc(cc1)n1nc(C(=O)Nc2ccc(cc2)N2CCOCC2)c2c(c1=O)cccc2

InChI 1/C25H21ClN4O3/c26-17-5-9-20(10-6-17)30-25(32)22-4-2-1-3-21(22)23(28-30)24(31)27-18-7-11-19(12-8-18)29-13-15-33-16-14-29/h1-12H,13-16H2,(H,27,31)/f/h27H

InChI_3D 1S/C25H21ClN4O3/c26-17-5-9-20(10-6-17)30-25(32)22-4-2-1-3-21(22)23(28-30)24(31)27-18-7-11-19(12-8-18)29-13-15-33-16-14-29/h1-12H,13-16H2,(H,27,31)

AuxInfo 1/1/N:1,2,3,4,11,12,9,10,7,8,5,6,22,23,24,25,18,17,16,15,13,14,19,21,20,33,29,26,28,27,31,30,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s7d8;s5d6;s9d10;s11d12;s13;s14;s19;;;s22;s23;d19;s15s20s26;s16s22s23;s17s21;d20;d21;s24s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6018,-4.5118,0;4.3368,-4.512,0;4.3362,2.5082,0;5.2041,1.0058,0;2.602,-3.5066,0;4.337,-3.5068,0;5.2066,3.011,0;6.0745,1.5087,0;1.7371,0,0;1.7358,1.0057,0;4.3394,1.5081,0;3.4693,-5.0094,0;3.4695,-2.999,0;6.0802,2.5138,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.3366,-6.507,0;2.6016,-6.5068,0;4.3365,-7.5122,0;2.6015,-7.512,0;3.4748,.0022,0;3.4735,1.0079,0;3.4692,-6.0094,0;3.4696,-1.999,0;2.5985,2.5124,0;1.7376,-1.9988,0;3.4689,-8.0198,0;6.9461,3.014,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.1692,-4.7624,0;4.7695,-4.7627,0;3.9028,2.7574,0;5.2035,.5058,0;2.1683,-3.2578,0;4.7707,-3.2581,0;5.205,3.511,0;6.5069,1.2575,0;4.5068,-6.0368,0;4.8291,-6.5934,0;2.1091,-6.5931,0;2.4316,-6.0366,0;4.8287,-7.4245,0;4.5093,-7.9814,0;2.4286,-7.9811,0;2.1093,-7.4241,0;3.9027,-1.7491,0;

Duplicates CHEMBL5187744

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187744.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187744.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187744.sdf

Formula	C₂₅H₂₁ClN₄O₃
MW	460.92
InChIKey	MBTBGWWJTWUHIO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.266
PSA	76.46
MR	132.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.59536
PM7_Total_Energy_ev	-5249.90103
PM7_Electronic_Energy_ev	-44034.87475
PM7_Dipole_Debye	4.14819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.095
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	453.4
PM7_COSMO_Volue_cubic_ang	516.04
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	8.095
PM7_Energy_Gap_ev	6.744
PM7_Global_Hardness_ev	3.372
PM7_Global_Softness_ev	0.29655990510083036
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-0.843
PM7_Electrophilicity_ev	3.3076407176749703
OPENEYE_Name	3-(4-chlorophenyl)-~{N}-(4-morpholinophenyl)-4-oxo-phthalazine-1-carboxamide
SMILES	c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)Nc4ccc(cc4)N5CCOCC5
Canonical_SMILES	Clc1ccc(cc1)n1nc(C(=O)Nc2ccc(cc2)N2CCOCC2)c2c(c1=O)cccc2
InChI	1/C25H21ClN4O3/c26-17-5-9-20(10-6-17)30-25(32)22-4-2-1-3-21(22)23(28-30)24(31)27-18-7-11-19(12-8-18)29-13-15-33-16-14-29/h1-12H,13-16H2,(H,27,31)/f/h27H
InChI_3D	1S/C25H21ClN4O3/c26-17-5-9-20(10-6-17)30-25(32)22-4-2-1-3-21(22)23(28-30)24(31)27-18-7-11-19(12-8-18)29-13-15-33-16-14-29/h1-12H,13-16H2,(H,27,31)
AuxInfo	1/1/N:1,2,3,4,11,12,9,10,7,8,5,6,22,23,24,25,18,17,16,15,13,14,19,21,20,33,29,26,28,27,31,30,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s7d8;s5d6;s9d10;s11d12;s13;s14;s19;;;s22;s23;d19;s15s20s26;s16s22s23;s17s21;d20;d21;s24s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6018,-4.5118,0;4.3368,-4.512,0;4.3362,2.5082,0;5.2041,1.0058,0;2.602,-3.5066,0;4.337,-3.5068,0;5.2066,3.011,0;6.0745,1.5087,0;1.7371,0,0;1.7358,1.0057,0;4.3394,1.5081,0;3.4693,-5.0094,0;3.4695,-2.999,0;6.0802,2.5138,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.3366,-6.507,0;2.6016,-6.5068,0;4.3365,-7.5122,0;2.6015,-7.512,0;3.4748,.0022,0;3.4735,1.0079,0;3.4692,-6.0094,0;3.4696,-1.999,0;2.5985,2.5124,0;1.7376,-1.9988,0;3.4689,-8.0198,0;6.9461,3.014,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.1692,-4.7624,0;4.7695,-4.7627,0;3.9028,2.7574,0;5.2035,.5058,0;2.1683,-3.2578,0;4.7707,-3.2581,0;5.205,3.511,0;6.5069,1.2575,0;4.5068,-6.0368,0;4.8291,-6.5934,0;2.1091,-6.5931,0;2.4316,-6.0366,0;4.8287,-7.4245,0;4.5093,-7.9814,0;2.4286,-7.9811,0;2.1093,-7.4241,0;3.9027,-1.7491,0;
Duplicates	CHEMBL5187744
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187744.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187744.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187744.sdf