CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189723 (2531836)

Formula C₃₄H₂₈F₂N₆O₄

MW 622.63

InChIKey CXANDIUMTJKCEI-XELKVOHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 79

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 3.57

logP 5.0561

PSA 127.5

MR 176.293

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.52721

PM7_Total_Energy_ev -7783.25678

PM7_Electronic_Energy_ev -74420.22338

PM7_Dipole_Debye 4.59531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 574.5

PM7_COSMO_Volue_cubic_ang 710.85

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.1321070286557617

OPENEYE_Name 4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]-~{N}-[4-[(4-fluorophenyl)carbamoyl]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)Nc6ccc(cc6)F)F

Canonical_SMILES Fc1ccc(cc1)NC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C34H28F2N6O4/c35-23-8-12-24(13-9-23)37-31(43)22-6-10-25(11-7-22)38-34(46)42-17-15-41(16-18-42)33(45)28-19-21(5-14-29(28)36)20-30-26-3-1-2-4-27(26)32(44)40-39-30/h1-14,19H,15-18,20H2,(H,37,43)(H,38,46)(H,40,44)/f/h37-38,40H

InChI_3D 1S/C34H28F2N6O4/c35-23-8-12-24(13-9-23)37-31(43)22-6-10-25(11-7-22)38-34(46)42-17-15-41(16-18-42)33(45)28-19-21(5-14-29(28)36)20-30-26-3-1-2-4-27(26)32(44)40-39-30/h1-14,19H,15-18,20H2,(H,37,43)(H,38,46)(H,40,44)

AuxInfo 1/1/N:1,2,3,4,7,5,6,13,14,8,9,10,11,12,30,31,32,33,15,34,20,18,23,21,22,16,17,19,24,25,28,26,27,29,45,46,39,40,35,36,37,38,43,41,42,44/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;;;d7;d10;s11;;d3;d4s16;s5d6;s15;s7d15;s10d11;s8d9;s13d14;s12d19;s16;s17;s19;s18;;;;s30;s31;s20s25;d25;s26s35;s27s30s31;s29s32s33;s21s28;s22s29;d26;d27;d28;d29;s23;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;s36;s39;s40;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;-5.8545,-1.3429,0;-4.9824,.157,0;3.471,-2.9965,0;-4.9855,-1.8482,0;-4.1134,-.3483,0;-7.5684,2.6624,0;-8.4405,1.1625,0;3.4709,-4.0017,0;-8.4374,3.1677,0;-9.3095,1.6678,0;1.736,-2.9963,0;1.7371,0,0;1.7358,1.0057,0;-5.8485,-.3429,0;1.7359,-4.0015,0;2.6036,-2.4989,0;-7.5744,1.6624,0;-4.1105,-1.3534,0;-9.3124,2.6729,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-6.713,.1597,0;-3.2491,-2.8561,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;3.4748,.0022,0;3.4735,1.0079,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-6.7099,1.1597,0;-3.246,-1.8561,0;2.5985,2.5124,0;.2146,-5.8718,0;-7.5805,-.3376,0;-4.1167,-3.3534,0;-10.1768,3.1756,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;-6.2886,-1.591,0;-4.9815,.657,0;3.9037,-2.7459,0;-4.9885,-2.3482,0;-3.6803,-.0984,0;-7.1343,2.9105,0;-8.4413,.6625,0;3.9046,-4.2505,0;-8.4344,3.6677,0;-9.7426,1.4178,0;1.3034,-2.7456,0;-.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;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;-6.2761,1.4084,0;-2.8123,-1.6074,0;

Duplicates CHEMBL5189723

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189723.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189723.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189723.sdf

Formula	C₃₄H₂₈F₂N₆O₄
MW	622.63
InChIKey	CXANDIUMTJKCEI-XELKVOHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	79
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	3.57
logP	5.0561
PSA	127.5
MR	176.293
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.52721
PM7_Total_Energy_ev	-7783.25678
PM7_Electronic_Energy_ev	-74420.22338
PM7_Dipole_Debye	4.59531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	574.5
PM7_COSMO_Volue_cubic_ang	710.85
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.1321070286557617
OPENEYE_Name	4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]-~{N}-[4-[(4-fluorophenyl)carbamoyl]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)Nc6ccc(cc6)F)F
Canonical_SMILES	Fc1ccc(cc1)NC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C34H28F2N6O4/c35-23-8-12-24(13-9-23)37-31(43)22-6-10-25(11-7-22)38-34(46)42-17-15-41(16-18-42)33(45)28-19-21(5-14-29(28)36)20-30-26-3-1-2-4-27(26)32(44)40-39-30/h1-14,19H,15-18,20H2,(H,37,43)(H,38,46)(H,40,44)/f/h37-38,40H
InChI_3D	1S/C34H28F2N6O4/c35-23-8-12-24(13-9-23)37-31(43)22-6-10-25(11-7-22)38-34(46)42-17-15-41(16-18-42)33(45)28-19-21(5-14-29(28)36)20-30-26-3-1-2-4-27(26)32(44)40-39-30/h1-14,19H,15-18,20H2,(H,37,43)(H,38,46)(H,40,44)
AuxInfo	1/1/N:1,2,3,4,7,5,6,13,14,8,9,10,11,12,30,31,32,33,15,34,20,18,23,21,22,16,17,19,24,25,28,26,27,29,45,46,39,40,35,36,37,38,43,41,42,44/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;;;d7;d10;s11;;d3;d4s16;s5d6;s15;s7d15;s10d11;s8d9;s13d14;s12d19;s16;s17;s19;s18;;;;s30;s31;s20s25;d25;s26s35;s27s30s31;s29s32s33;s21s28;s22s29;d26;d27;d28;d29;s23;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;s36;s39;s40;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;-5.8545,-1.3429,0;-4.9824,.157,0;3.471,-2.9965,0;-4.9855,-1.8482,0;-4.1134,-.3483,0;-7.5684,2.6624,0;-8.4405,1.1625,0;3.4709,-4.0017,0;-8.4374,3.1677,0;-9.3095,1.6678,0;1.736,-2.9963,0;1.7371,0,0;1.7358,1.0057,0;-5.8485,-.3429,0;1.7359,-4.0015,0;2.6036,-2.4989,0;-7.5744,1.6624,0;-4.1105,-1.3534,0;-9.3124,2.6729,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-6.713,.1597,0;-3.2491,-2.8561,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;3.4748,.0022,0;3.4735,1.0079,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-6.7099,1.1597,0;-3.246,-1.8561,0;2.5985,2.5124,0;.2146,-5.8718,0;-7.5805,-.3376,0;-4.1167,-3.3534,0;-10.1768,3.1756,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;-6.2886,-1.591,0;-4.9815,.657,0;3.9037,-2.7459,0;-4.9885,-2.3482,0;-3.6803,-.0984,0;-7.1343,2.9105,0;-8.4413,.6625,0;3.9046,-4.2505,0;-8.4344,3.6677,0;-9.7426,1.4178,0;1.3034,-2.7456,0;-.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;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;-6.2761,1.4084,0;-2.8123,-1.6074,0;
Duplicates	CHEMBL5189723
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189723.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189723.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189723.sdf