CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188771 (2530768)

Formula C₃₅H₃₁FN₆O₅

MW 634.67

InChIKey UDFQFCRUNLBZKM-XELKVOHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.29

logP 4.9256

PSA 136.73

MR 182.827

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.69435

PM7_Total_Energy_ev -7775.89889

PM7_Electronic_Energy_ev -77739.13902

PM7_Dipole_Debye 3.88752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 593.83

PM7_COSMO_Volue_cubic_ang 735.68

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 2.951973109898675

OPENEYE_Name 4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]-~{N}-[4-[(2-methoxyphenyl)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)Nc6ccccc6OC)F

Canonical_SMILES COc1ccccc1NC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C35H31FN6O5/c1-47-31-9-5-4-8-29(31)38-32(43)23-11-13-24(14-12-23)37-35(46)42-18-16-41(17-19-42)34(45)27-20-22(10-15-28(27)36)21-30-25-6-2-3-7-26(25)33(44)40-39-30/h2-15,20H,16-19,21H2,1H3,(H,37,46)(H,38,43)(H,40,44)/f/h37-38,40H

InChI_3D 1S/C35H31FN6O5/c1-47-31-9-5-4-8-29(31)38-32(43)23-11-13-24(14-12-23)37-35(46)42-18-16-41(17-19-42)34(45)27-20-22(10-15-28(27)36)21-30-25-6-2-3-7-26(25)33(44)40-39-30/h2-15,20H,16-19,21H2,1H3,(H,37,46)(H,38,43)(H,40,44)

AuxInfo 1/1/N:34,1,2,3,4,5,6,10,13,9,7,8,11,12,14,30,31,32,33,15,35,20,18,21,16,17,19,24,22,25,23,28,26,27,29,47,41,40,36,37,38,39,44,42,43,45,46/E:(11,12)(13,14)(16,17)(18,19)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;;s3;d7;s8;s4;d9;;d5;d6s16;s7d8;s15;s9d15;s11d12;d10;d13s22;s14d19;s16;s17;s19;s18;;;;s30;s31;;s20s25;d25;s26s36;s27s30s31;s29s32s33;s22s28;s21s29;d26;d27;d28;d29;s23s34;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;-9.3095,1.6625,0;-9.3123,2.6626,0;.8679,-.4978,0;.8679,1.5135,0;-5.8545,-1.3429,0;-4.9824,.157,0;3.471,-2.9965,0;-8.445,1.1599,0;-4.9855,-1.8482,0;-4.1134,-.3483,0;-8.4417,3.1651,0;3.4709,-4.0017,0;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;-4.1105,-1.3534,0;-7.5744,1.6624,0;-7.5683,2.6675,0;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;-6.7021,4.1674,0;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;-6.7023,3.1674,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;-9.7426,1.4126,0;-9.7456,2.912,0;.8677,-.9978,0;.8679,2.0135,0;-6.2886,-1.591,0;-4.9815,.657,0;3.9037,-2.7459,0;-8.4458,.6599,0;-4.9885,-2.3482,0;-3.6803,-.0984,0;-8.4431,3.6651,0;3.9046,-4.2505,0;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;-7.2021,4.1675,0;-6.2021,4.1674,0;-6.7021,4.6674,0;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 CHEMBL5188771

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188771.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188771.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188771.sdf

Formula	C₃₅H₃₁FN₆O₅
MW	634.67
InChIKey	UDFQFCRUNLBZKM-XELKVOHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.29
logP	4.9256
PSA	136.73
MR	182.827
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.69435
PM7_Total_Energy_ev	-7775.89889
PM7_Electronic_Energy_ev	-77739.13902
PM7_Dipole_Debye	3.88752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	593.83
PM7_COSMO_Volue_cubic_ang	735.68
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	2.951973109898675
OPENEYE_Name	4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]-~{N}-[4-[(2-methoxyphenyl)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)Nc6ccccc6OC)F
Canonical_SMILES	COc1ccccc1NC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C35H31FN6O5/c1-47-31-9-5-4-8-29(31)38-32(43)23-11-13-24(14-12-23)37-35(46)42-18-16-41(17-19-42)34(45)27-20-22(10-15-28(27)36)21-30-25-6-2-3-7-26(25)33(44)40-39-30/h2-15,20H,16-19,21H2,1H3,(H,37,46)(H,38,43)(H,40,44)/f/h37-38,40H
InChI_3D	1S/C35H31FN6O5/c1-47-31-9-5-4-8-29(31)38-32(43)23-11-13-24(14-12-23)37-35(46)42-18-16-41(17-19-42)34(45)27-20-22(10-15-28(27)36)21-30-25-6-2-3-7-26(25)33(44)40-39-30/h2-15,20H,16-19,21H2,1H3,(H,37,46)(H,38,43)(H,40,44)
AuxInfo	1/1/N:34,1,2,3,4,5,6,10,13,9,7,8,11,12,14,30,31,32,33,15,35,20,18,21,16,17,19,24,22,25,23,28,26,27,29,47,41,40,36,37,38,39,44,42,43,45,46/E:(11,12)(13,14)(16,17)(18,19)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;;s3;d7;s8;s4;d9;;d5;d6s16;s7d8;s15;s9d15;s11d12;d10;d13s22;s14d19;s16;s17;s19;s18;;;;s30;s31;;s20s25;d25;s26s36;s27s30s31;s29s32s33;s22s28;s21s29;d26;d27;d28;d29;s23s34;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;-9.3095,1.6625,0;-9.3123,2.6626,0;.8679,-.4978,0;.8679,1.5135,0;-5.8545,-1.3429,0;-4.9824,.157,0;3.471,-2.9965,0;-8.445,1.1599,0;-4.9855,-1.8482,0;-4.1134,-.3483,0;-8.4417,3.1651,0;3.4709,-4.0017,0;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;-4.1105,-1.3534,0;-7.5744,1.6624,0;-7.5683,2.6675,0;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;-6.7021,4.1674,0;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;-6.7023,3.1674,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;-9.7426,1.4126,0;-9.7456,2.912,0;.8677,-.9978,0;.8679,2.0135,0;-6.2886,-1.591,0;-4.9815,.657,0;3.9037,-2.7459,0;-8.4458,.6599,0;-4.9885,-2.3482,0;-3.6803,-.0984,0;-8.4431,3.6651,0;3.9046,-4.2505,0;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;-7.2021,4.1675,0;-6.2021,4.1674,0;-6.7021,4.6674,0;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	CHEMBL5188771
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188771.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188771.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188771.sdf