CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185706 (2527503)

Formula C₃₅H₃₁FN₆O₄

MW 618.67

InChIKey RODXMULJGHZYKD-XELKVOHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.73

logP 5.2254

PSA 127.5

MR 181.301

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.14467

PM7_Total_Energy_ev -7481.23203

PM7_Electronic_Energy_ev -74280.21049

PM7_Dipole_Debye 3.6306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 585.86

PM7_COSMO_Volue_cubic_ang 721.33

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 3.0421772406847936

OPENEYE_Name 4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]-~{N}-[4-(m-tolylcarbamoyl)phenyl]piperazine-1-carboxamide

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)Nc5ccc(cc5)C(=O)Nc6cccc(c6)C)F

Canonical_SMILES Cc1cccc(c1)NC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C35H31FN6O4/c1-22-5-4-6-26(19-22)37-32(43)24-10-12-25(13-11-24)38-35(46)42-17-15-41(16-18-42)34(45)29-20-23(9-14-30(29)36)21-31-27-7-2-3-8-28(27)33(44)40-39-31/h2-14,19-20H,15-18,21H2,1H3,(H,37,43)(H,38,46)(H,40,44)/f/h37-38,40H

InChI_3D 1S/C35H31FN6O4/c1-22-5-4-6-26(19-22)37-32(43)24-10-12-25(13-11-24)38-35(46)42-17-15-41(16-18-42)34(45)29-20-23(9-14-30(29)36)21-31-27-7-2-3-8-28(27)33(44)40-39-31/h2-14,19-20H,15-18,21H2,1H3,(H,37,43)(H,38,46)(H,40,44)

AuxInfo 1/1/N:34,1,2,3,8,10,4,5,9,6,7,11,12,13,30,31,32,33,15,14,35,21,20,18,22,23,16,17,19,24,25,28,26,27,29,46,40,41,36,37,38,39,44,42,43,45/E:(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d3;;s3;d6;s7;d9;;;d4;d5s16;s6d7;s14;s9d14;s8d15;s11d12;d10s15;s13d19;s16;s17;s19;s18;;;;s30;s31;s21;s20s25;d25;s26s36;s27s30s31;s29s32s33;s23s28;s22s29;d26;d27;d28;d29;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s37;s40;s41;/rC:;0,1.0057,0;-10.1875,.1781,0;.8679,-.4978,0;.8679,1.5135,0;-5.853,-1.3404,0;-6.7251,-2.8403,0;-11.0536,-.3217,0;3.471,-2.9965,0;-9.3185,-.3271,0;-4.984,-1.8456,0;-5.8561,-3.3455,0;3.4709,-4.0017,0;1.736,-2.9963,0;-10.1906,-1.827,0;1.7371,0,0;1.7358,1.0057,0;-6.7191,-1.8402,0;1.7359,-4.0015,0;2.6036,-2.4989,0;-11.0596,-1.3217,0;-4.9811,-2.8508,0;-9.3156,-1.3323,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-7.5836,-1.3376,0;-3.2491,-2.8561,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;-11.9279,-1.8178,0;2.6037,-1.4989,0;3.4748,.0022,0;3.4735,1.0079,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-8.4512,-1.8349,0;-4.1167,-3.3534,0;2.5985,2.5124,0;.2146,-5.8718,0;-7.5805,-.3376,0;-3.246,-1.8561,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;-10.1867,.6781,0;.8677,-.9978,0;.8679,2.0135,0;-5.8522,-.8404,0;-7.1592,-3.0883,0;-11.4858,-.0704,0;3.9037,-2.7459,0;-8.8854,-.0772,0;-4.5509,-1.5957,0;-5.8591,-3.8455,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-10.1936,-2.327,0;-.149,-3.4585,0;-.4681,-2.9,0;-1.8352,-5.2513,0;-1.1921,-5.2523,0;-1.1866,-2.4826,0;-1.8286,-2.4788,0;-2.8744,-4.2773,0;-2.5534,-4.8334,0;-12.1759,-1.3837,0;-11.6798,-2.252,0;-12.362,-2.0659,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;-8.4527,-2.3349,0;-4.1182,-3.8534,0;

Duplicates CHEMBL5185706

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185706.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185706.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185706.sdf

Formula	C₃₅H₃₁FN₆O₄
MW	618.67
InChIKey	RODXMULJGHZYKD-XELKVOHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.73
logP	5.2254
PSA	127.5
MR	181.301
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.14467
PM7_Total_Energy_ev	-7481.23203
PM7_Electronic_Energy_ev	-74280.21049
PM7_Dipole_Debye	3.6306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	585.86
PM7_COSMO_Volue_cubic_ang	721.33
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	3.0421772406847936
OPENEYE_Name	4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]-~{N}-[4-(m-tolylcarbamoyl)phenyl]piperazine-1-carboxamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)Nc5ccc(cc5)C(=O)Nc6cccc(c6)C)F
Canonical_SMILES	Cc1cccc(c1)NC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C35H31FN6O4/c1-22-5-4-6-26(19-22)37-32(43)24-10-12-25(13-11-24)38-35(46)42-17-15-41(16-18-42)34(45)29-20-23(9-14-30(29)36)21-31-27-7-2-3-8-28(27)33(44)40-39-31/h2-14,19-20H,15-18,21H2,1H3,(H,37,43)(H,38,46)(H,40,44)/f/h37-38,40H
InChI_3D	1S/C35H31FN6O4/c1-22-5-4-6-26(19-22)37-32(43)24-10-12-25(13-11-24)38-35(46)42-17-15-41(16-18-42)34(45)29-20-23(9-14-30(29)36)21-31-27-7-2-3-8-28(27)33(44)40-39-31/h2-14,19-20H,15-18,21H2,1H3,(H,37,43)(H,38,46)(H,40,44)
AuxInfo	1/1/N:34,1,2,3,8,10,4,5,9,6,7,11,12,13,30,31,32,33,15,14,35,21,20,18,22,23,16,17,19,24,25,28,26,27,29,46,40,41,36,37,38,39,44,42,43,45/E:(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d3;;s3;d6;s7;d9;;;d4;d5s16;s6d7;s14;s9d14;s8d15;s11d12;d10s15;s13d19;s16;s17;s19;s18;;;;s30;s31;s21;s20s25;d25;s26s36;s27s30s31;s29s32s33;s23s28;s22s29;d26;d27;d28;d29;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s37;s40;s41;/rC:;0,1.0057,0;-10.1875,.1781,0;.8679,-.4978,0;.8679,1.5135,0;-5.853,-1.3404,0;-6.7251,-2.8403,0;-11.0536,-.3217,0;3.471,-2.9965,0;-9.3185,-.3271,0;-4.984,-1.8456,0;-5.8561,-3.3455,0;3.4709,-4.0017,0;1.736,-2.9963,0;-10.1906,-1.827,0;1.7371,0,0;1.7358,1.0057,0;-6.7191,-1.8402,0;1.7359,-4.0015,0;2.6036,-2.4989,0;-11.0596,-1.3217,0;-4.9811,-2.8508,0;-9.3156,-1.3323,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-7.5836,-1.3376,0;-3.2491,-2.8561,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;-11.9279,-1.8178,0;2.6037,-1.4989,0;3.4748,.0022,0;3.4735,1.0079,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-8.4512,-1.8349,0;-4.1167,-3.3534,0;2.5985,2.5124,0;.2146,-5.8718,0;-7.5805,-.3376,0;-3.246,-1.8561,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;-10.1867,.6781,0;.8677,-.9978,0;.8679,2.0135,0;-5.8522,-.8404,0;-7.1592,-3.0883,0;-11.4858,-.0704,0;3.9037,-2.7459,0;-8.8854,-.0772,0;-4.5509,-1.5957,0;-5.8591,-3.8455,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-10.1936,-2.327,0;-.149,-3.4585,0;-.4681,-2.9,0;-1.8352,-5.2513,0;-1.1921,-5.2523,0;-1.1866,-2.4826,0;-1.8286,-2.4788,0;-2.8744,-4.2773,0;-2.5534,-4.8334,0;-12.1759,-1.3837,0;-11.6798,-2.252,0;-12.362,-2.0659,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;-8.4527,-2.3349,0;-4.1182,-3.8534,0;
Duplicates	CHEMBL5185706
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185706.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185706.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185706.sdf