CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191145 (2533437)

Formula C₃₄H₂₈F₂N₆O₄

MW 622.63

InChIKey PMQSJAXTECVSJT-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 -116.19322

PM7_Total_Energy_ev -7783.28411

PM7_Electronic_Energy_ev -74562.49955

PM7_Dipole_Debye 4.77229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 574.8

PM7_COSMO_Volue_cubic_ang 709.75

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 3.1615730639120456

OPENEYE_Name 4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]-~{N}-[4-[(3-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)Nc6cccc(c6)F)F

Canonical_SMILES Fc1cccc(c1)NC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

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

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

AuxInfo 1/1/N:1,2,3,12,9,4,5,8,6,7,10,11,13,30,31,32,33,14,34,15,20,18,23,21,22,16,17,19,24,25,28,26,27,29,45,46,39,40,35,36,37,38,43,41,42,44/E:(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;;d3;d6;s7;s3;d8;;;d4;d5s16;s6d7;s14;s8d14;s10d11;s9d15;d12s15;s13d19;s16;s17;s19;s18;;;;s30;s31;s20s25;d25;s26s35;s27s30s31;s29s32s33;s22s28;s21s29;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;-8.4351,3.1689,0;.8679,-.4978,0;.8679,1.5135,0;-5.8545,-1.3429,0;-4.9824,.157,0;3.471,-2.9965,0;-7.5728,2.6624,0;-4.9855,-1.8482,0;-4.1134,-.3483,0;-9.3079,2.6702,0;3.4709,-4.0017,0;1.736,-2.9963,0;-8.4472,1.1637,0;1.7371,0,0;1.7358,1.0057,0;-5.8485,-.3429,0;1.7359,-4.0015,0;2.6036,-2.4989,0;-4.1105,-1.3534,0;-7.5744,1.6624,0;-9.3184,1.6651,0;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;-10.1866,1.169,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;-8.4321,3.6688,0;.8677,-.9978,0;.8679,2.0135,0;-6.2886,-1.591,0;-4.9815,.657,0;3.9037,-2.7459,0;-7.1386,2.9105,0;-4.9885,-2.3482,0;-3.6803,-.0984,0;-9.739,2.9234,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-8.448,.6637,0;-.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 CHEMBL5191145

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191145.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191145.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191145.sdf

Formula	C₃₄H₂₈F₂N₆O₄
MW	622.63
InChIKey	PMQSJAXTECVSJT-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	-116.19322
PM7_Total_Energy_ev	-7783.28411
PM7_Electronic_Energy_ev	-74562.49955
PM7_Dipole_Debye	4.77229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	574.8
PM7_COSMO_Volue_cubic_ang	709.75
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	3.1615730639120456
OPENEYE_Name	4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]-~{N}-[4-[(3-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)Nc6cccc(c6)F)F
Canonical_SMILES	Fc1cccc(c1)NC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C34H28F2N6O4/c35-23-4-3-5-25(20-23)37-31(43)22-9-11-24(12-10-22)38-34(46)42-16-14-41(15-17-42)33(45)28-18-21(8-13-29(28)36)19-30-26-6-1-2-7-27(26)32(44)40-39-30/h1-13,18,20H,14-17,19H2,(H,37,43)(H,38,46)(H,40,44)/f/h37-38,40H
InChI_3D	1S/C34H28F2N6O4/c35-23-4-3-5-25(20-23)37-31(43)22-9-11-24(12-10-22)38-34(46)42-16-14-41(15-17-42)33(45)28-18-21(8-13-29(28)36)19-30-26-6-1-2-7-27(26)32(44)40-39-30/h1-13,18,20H,14-17,19H2,(H,37,43)(H,38,46)(H,40,44)
AuxInfo	1/1/N:1,2,3,12,9,4,5,8,6,7,10,11,13,30,31,32,33,14,34,15,20,18,23,21,22,16,17,19,24,25,28,26,27,29,45,46,39,40,35,36,37,38,43,41,42,44/E:(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;;d3;d6;s7;s3;d8;;;d4;d5s16;s6d7;s14;s8d14;s10d11;s9d15;d12s15;s13d19;s16;s17;s19;s18;;;;s30;s31;s20s25;d25;s26s35;s27s30s31;s29s32s33;s22s28;s21s29;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;-8.4351,3.1689,0;.8679,-.4978,0;.8679,1.5135,0;-5.8545,-1.3429,0;-4.9824,.157,0;3.471,-2.9965,0;-7.5728,2.6624,0;-4.9855,-1.8482,0;-4.1134,-.3483,0;-9.3079,2.6702,0;3.4709,-4.0017,0;1.736,-2.9963,0;-8.4472,1.1637,0;1.7371,0,0;1.7358,1.0057,0;-5.8485,-.3429,0;1.7359,-4.0015,0;2.6036,-2.4989,0;-4.1105,-1.3534,0;-7.5744,1.6624,0;-9.3184,1.6651,0;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;-10.1866,1.169,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;-8.4321,3.6688,0;.8677,-.9978,0;.8679,2.0135,0;-6.2886,-1.591,0;-4.9815,.657,0;3.9037,-2.7459,0;-7.1386,2.9105,0;-4.9885,-2.3482,0;-3.6803,-.0984,0;-9.739,2.9234,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-8.448,.6637,0;-.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	CHEMBL5191145
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191145.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191145.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191145.sdf