CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189718_p7 (2531831)

Formula C₂₇H₂₆ClN₄O₃

MW 489.98

InChIKey XFURMSAITSZFAY-VLMLQZJCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.3912

PSA 77.66

MR 142.31

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.05306

PM7_Total_Energy_ev -5556.91819

PM7_Electronic_Energy_ev -48160.73153

PM7_Dipole_Debye 34.74025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.502

PM7_LUMO_Energy_ev -4.078

PM7_COSMO_Area_square_ang 494.5

PM7_COSMO_Volue_cubic_ang 566.24

PM7_Electron_Affinity_ev 4.078

PM7_Ionization_Energy_ev 10.502

PM7_Energy_Gap_ev 6.424

PM7_Global_Hardness_ev 3.212

PM7_Global_Softness_ev 0.31133250311332505

PM7_Chemical_Potential_ev -7.29

PM7_Electronigativity_ev 7.29

PM7_Back_Donation_Energy_ev -0.803

PM7_Electrophilicity_ev 8.272742839352428

OPENEYE_Name 3-(4-chlorophenyl)-~{N}-[4-(2-morpholin-4-ium-4-ylethyl)phenyl]-4-oxo-phthalazine-1-carboxamide

SMILES c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)Nc4ccc(cc4)CC[NH+]5CCOCC5

Canonical_SMILES Clc1ccc(cc1)n1nc(C(=O)Nc2ccc(cc2)CC[NH+]2CCOCC2)c2c(c1=O)cccc2

InChI 1/C27H25ClN4O3/c28-20-7-11-22(12-8-20)32-27(34)24-4-2-1-3-23(24)25(30-32)26(33)29-21-9-5-19(6-10-21)13-14-31-15-17-35-18-16-31/h1-12H,13-18H2,(H,29,33)/p+1/fC27H26ClN4O3/h29,31H/q+1

InChI_3D 1S/C27H25ClN4O3/c28-20-7-11-22(12-8-20)32-27(34)24-4-2-1-3-23(24)25(30-32)26(33)29-21-9-5-19(6-10-21)13-14-31-15-17-35-18-16-31/h1-12H,13-18H2,(H,29,33)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,9,10,7,8,26,27,22,23,24,25,15,18,17,16,13,14,19,21,20,35,31,28,30,29,33,32,34/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13;s14;s19;;;s22;s23;s15;s26;d19;s16s20s28;s22s23s27;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;s26;s26;s27;s27;s31;s30;/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;3.4693,-5.0094,0;4.3394,1.5081,0;3.4695,-2.999,0;6.0802,2.5138,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;3.8144,-9.6978,0;2.4844,-8.5837,0;3.1689,-10.4684,0;1.8389,-9.3543,0;3.4692,-6.0094,0;3.4691,-7.0094,0;3.4748,.0022,0;3.4735,1.0079,0;3.4688,-8.7594,0;3.4696,-1.999,0;2.5985,2.5124,0;1.7376,-1.9988,0;2.1779,-10.3006,0;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;4.2467,-9.4466,0;4.1365,-10.0803,0;2.0514,-8.3337,0;2.6559,-8.1141,0;3.6026,-10.7172,0;3.0002,-10.9391,0;1.4051,-9.603,0;1.5179,-8.9709,0;3.9692,-6.0095,0;2.9692,-6.0093,0;3.9691,-7.0095,0;2.9691,-7.0093,0;3.9027,-1.7491,0;3.9611,-8.6717,0;

Duplicates CHEMBL5189718_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189718_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189718_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189718_p7.sdf

Formula	C₂₇H₂₆ClN₄O₃
MW	489.98
InChIKey	XFURMSAITSZFAY-VLMLQZJCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.3912
PSA	77.66
MR	142.31
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.05306
PM7_Total_Energy_ev	-5556.91819
PM7_Electronic_Energy_ev	-48160.73153
PM7_Dipole_Debye	34.74025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.502
PM7_LUMO_Energy_ev	-4.078
PM7_COSMO_Area_square_ang	494.5
PM7_COSMO_Volue_cubic_ang	566.24
PM7_Electron_Affinity_ev	4.078
PM7_Ionization_Energy_ev	10.502
PM7_Energy_Gap_ev	6.424
PM7_Global_Hardness_ev	3.212
PM7_Global_Softness_ev	0.31133250311332505
PM7_Chemical_Potential_ev	-7.29
PM7_Electronigativity_ev	7.29
PM7_Back_Donation_Energy_ev	-0.803
PM7_Electrophilicity_ev	8.272742839352428
OPENEYE_Name	3-(4-chlorophenyl)-~{N}-[4-(2-morpholin-4-ium-4-ylethyl)phenyl]-4-oxo-phthalazine-1-carboxamide
SMILES	c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)Nc4ccc(cc4)CC[NH+]5CCOCC5
Canonical_SMILES	Clc1ccc(cc1)n1nc(C(=O)Nc2ccc(cc2)CC[NH+]2CCOCC2)c2c(c1=O)cccc2
InChI	1/C27H25ClN4O3/c28-20-7-11-22(12-8-20)32-27(34)24-4-2-1-3-23(24)25(30-32)26(33)29-21-9-5-19(6-10-21)13-14-31-15-17-35-18-16-31/h1-12H,13-18H2,(H,29,33)/p+1/fC27H26ClN4O3/h29,31H/q+1
InChI_3D	1S/C27H25ClN4O3/c28-20-7-11-22(12-8-20)32-27(34)24-4-2-1-3-23(24)25(30-32)26(33)29-21-9-5-19(6-10-21)13-14-31-15-17-35-18-16-31/h1-12H,13-18H2,(H,29,33)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,9,10,7,8,26,27,22,23,24,25,15,18,17,16,13,14,19,21,20,35,31,28,30,29,33,32,34/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13;s14;s19;;;s22;s23;s15;s26;d19;s16s20s28;s22s23s27;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;s26;s26;s27;s27;s31;s30;/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;3.4693,-5.0094,0;4.3394,1.5081,0;3.4695,-2.999,0;6.0802,2.5138,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;3.8144,-9.6978,0;2.4844,-8.5837,0;3.1689,-10.4684,0;1.8389,-9.3543,0;3.4692,-6.0094,0;3.4691,-7.0094,0;3.4748,.0022,0;3.4735,1.0079,0;3.4688,-8.7594,0;3.4696,-1.999,0;2.5985,2.5124,0;1.7376,-1.9988,0;2.1779,-10.3006,0;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;4.2467,-9.4466,0;4.1365,-10.0803,0;2.0514,-8.3337,0;2.6559,-8.1141,0;3.6026,-10.7172,0;3.0002,-10.9391,0;1.4051,-9.603,0;1.5179,-8.9709,0;3.9692,-6.0095,0;2.9692,-6.0093,0;3.9691,-7.0095,0;2.9691,-7.0093,0;3.9027,-1.7491,0;3.9611,-8.6717,0;
Duplicates	CHEMBL5189718_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189718_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189718_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189718_p7.sdf