CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198002_p7 (2540904)

Formula C₂₆H₂₅ClN₅O₂

MW 474.97

InChIKey NYXWKIBPHYYZHO-NQKBEEIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.3333

PSA 71.67

MR 143.787

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.45109

PM7_Total_Energy_ev -5311.14737

PM7_Electronic_Energy_ev -46471.83439

PM7_Dipole_Debye 40.43249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.426

PM7_LUMO_Energy_ev -4.1

PM7_COSMO_Area_square_ang 477.52

PM7_COSMO_Volue_cubic_ang 548.19

PM7_Electron_Affinity_ev 4.1

PM7_Ionization_Energy_ev 10.426

PM7_Energy_Gap_ev 6.326

PM7_Global_Hardness_ev 3.163

PM7_Global_Softness_ev 0.3161555485298767

PM7_Chemical_Potential_ev -7.263

PM7_Electronigativity_ev 7.263

PM7_Back_Donation_Energy_ev -0.79075

PM7_Electrophilicity_ev 8.338787385393614

OPENEYE_Name 3-(4-chlorophenyl)-~{N}-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-oxo-phthalazine-1-carboxamide

SMILES c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)Nc4ccc(cc4)N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)NC(=O)c1nn(c2ccc(cc2)Cl)c(=O)c2c1cccc2

InChI 1/C26H24ClN5O2/c1-30-14-16-31(17-15-30)20-12-8-19(9-13-20)28-25(33)24-22-4-2-3-5-23(22)26(34)32(29-24)21-10-6-18(27)7-11-21/h2-13H,14-17H2,1H3,(H,28,33)/p+1/fC26H25ClN5O2/h28,30H/q+1

InChI_3D 1S/C26H24ClN5O2/c1-30-14-16-31(17-15-30)20-12-8-19(9-13-20)28-25(33)24-22-4-2-3-5-23(22)26(34)32(29-24)21-10-6-18(27)7-11-21/h2-13H,14-17H2,1H3,(H,28,33)/p+1

AuxInfo 1/1/N:26,1,2,3,4,11,12,9,10,7,8,5,6,24,25,22,23,18,17,16,15,13,14,19,21,20,34,31,27,30,29,28,33,32/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s7d8;s5d6;s9d10;s11d12;s13;s14;s19;;;s22;s23;;d19;s15s20s27;s16s22s23;s24s25s26;s17s21;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;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;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;4.3365,-6.5071,0;2.6017,-6.5069,0;4.3364,-7.5122,0;2.6016,-7.512,0;4.5962,-9.3581,0;3.4748,.0022,0;3.4735,1.0079,0;3.4692,-6.0094,0;3.4689,-8.0196,0;3.4696,-1.999,0;2.5985,2.5124,0;1.7376,-1.9988,0;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;4.5067,-6.037,0;4.829,-6.5935,0;2.1092,-6.5932,0;2.4316,-6.0367,0;4.8286,-7.4245,0;4.5092,-7.9814,0;2.4287,-7.9812,0;2.1094,-7.4242,0;4.2138,-9.6802,0;4.9787,-9.0361,0;4.9183,-9.7406,0;3.9027,-1.7491,0;3.1468,-8.402,0;

Duplicates CHEMBL5198002_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198002_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198002_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198002_p7.sdf

Formula	C₂₆H₂₅ClN₅O₂
MW	474.97
InChIKey	NYXWKIBPHYYZHO-NQKBEEIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.3333
PSA	71.67
MR	143.787
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.45109
PM7_Total_Energy_ev	-5311.14737
PM7_Electronic_Energy_ev	-46471.83439
PM7_Dipole_Debye	40.43249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.426
PM7_LUMO_Energy_ev	-4.1
PM7_COSMO_Area_square_ang	477.52
PM7_COSMO_Volue_cubic_ang	548.19
PM7_Electron_Affinity_ev	4.1
PM7_Ionization_Energy_ev	10.426
PM7_Energy_Gap_ev	6.326
PM7_Global_Hardness_ev	3.163
PM7_Global_Softness_ev	0.3161555485298767
PM7_Chemical_Potential_ev	-7.263
PM7_Electronigativity_ev	7.263
PM7_Back_Donation_Energy_ev	-0.79075
PM7_Electrophilicity_ev	8.338787385393614
OPENEYE_Name	3-(4-chlorophenyl)-~{N}-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-oxo-phthalazine-1-carboxamide
SMILES	c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)Nc4ccc(cc4)N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)NC(=O)c1nn(c2ccc(cc2)Cl)c(=O)c2c1cccc2
InChI	1/C26H24ClN5O2/c1-30-14-16-31(17-15-30)20-12-8-19(9-13-20)28-25(33)24-22-4-2-3-5-23(22)26(34)32(29-24)21-10-6-18(27)7-11-21/h2-13H,14-17H2,1H3,(H,28,33)/p+1/fC26H25ClN5O2/h28,30H/q+1
InChI_3D	1S/C26H24ClN5O2/c1-30-14-16-31(17-15-30)20-12-8-19(9-13-20)28-25(33)24-22-4-2-3-5-23(22)26(34)32(29-24)21-10-6-18(27)7-11-21/h2-13H,14-17H2,1H3,(H,28,33)/p+1
AuxInfo	1/1/N:26,1,2,3,4,11,12,9,10,7,8,5,6,24,25,22,23,18,17,16,15,13,14,19,21,20,34,31,27,30,29,28,33,32/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s7d8;s5d6;s9d10;s11d12;s13;s14;s19;;;s22;s23;;d19;s15s20s27;s16s22s23;s24s25s26;s17s21;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;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;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;4.3365,-6.5071,0;2.6017,-6.5069,0;4.3364,-7.5122,0;2.6016,-7.512,0;4.5962,-9.3581,0;3.4748,.0022,0;3.4735,1.0079,0;3.4692,-6.0094,0;3.4689,-8.0196,0;3.4696,-1.999,0;2.5985,2.5124,0;1.7376,-1.9988,0;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;4.5067,-6.037,0;4.829,-6.5935,0;2.1092,-6.5932,0;2.4316,-6.0367,0;4.8286,-7.4245,0;4.5092,-7.9814,0;2.4287,-7.9812,0;2.1094,-7.4242,0;4.2138,-9.6802,0;4.9787,-9.0361,0;4.9183,-9.7406,0;3.9027,-1.7491,0;3.1468,-8.402,0;
Duplicates	CHEMBL5198002_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198002_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198002_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198002_p7.sdf