CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197830 (2540729)

Formula C₃₇H₃₀FN₇O₄

MW 655.69

InChIKey RTKFVNRCHVCBLC-JLERERNINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.53

logP 5.4652

PSA 140.39

MR 191.636

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.06439

PM7_Total_Energy_ev -7898.94053

PM7_Electronic_Energy_ev -80385.7067

PM7_Dipole_Debye 3.33174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 606.01

PM7_COSMO_Volue_cubic_ang 756.45

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 3.2782596283328846

OPENEYE_Name 4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]-~{N}-[4-(8-quinolylcarbamoyl)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)Nc6cccc7c6nccc7)F

Canonical_SMILES O=C(N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2)Nc1ccc(cc1)C(=O)Nc1cccc2c1nccc2

InChI 1/C37H30FN7O4/c38-30-15-10-23(22-32-27-7-1-2-8-28(27)35(47)43-42-32)21-29(30)36(48)44-17-19-45(20-18-44)37(49)40-26-13-11-25(12-14-26)34(46)41-31-9-3-5-24-6-4-16-39-33(24)31/h1-16,21H,17-20,22H2,(H,40,49)(H,41,46)(H,43,47)/f/h40-41,43H

InChI_3D 1S/C37H30FN7O4/c38-30-15-10-23(22-32-27-7-1-2-8-28(27)35(47)43-42-32)21-29(30)36(48)44-17-19-45(20-18-44)37(49)40-26-13-11-25(12-14-26)34(46)41-31-9-3-5-24-6-4-16-39-33(24)31/h1-16,21H,17-20,22H2,(H,40,49)(H,41,46)(H,43,47)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,11,9,10,13,14,15,17,33,34,35,36,16,37,23,18,21,25,19,20,22,27,26,28,24,31,29,30,32,49,38,44,43,39,40,41,42,47,45,46,48/E:(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;;;;s3;d9;s10;d11;;s4;s5s6;d7;d8s19;s9d10;s16;s11d16;d18;s13d14;d12s24;s15d22;s19;s20;s22;s21;;;;s33;s34;s23s28;d17s24;d28;s29s39;s30s33s34;s32s35s36;s26s31;s25s32;d29;d30;d31;d32;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s43;s44;/rC:;0,1.0057,0;-9.3248,1.673,0;-7.5816,4.6855,0;-9.3188,2.6767,0;-8.4527,4.178,0;.8679,-.4978,0;.8679,1.5135,0;-5.8545,-1.3429,0;-4.9824,.157,0;3.471,-2.9965,0;-8.4526,1.1658,0;-4.9855,-1.8482,0;-4.1134,-.3483,0;3.4709,-4.0017,0;1.736,-2.9963,0;-6.7074,4.1822,0;-8.4516,3.1747,0;1.7371,0,0;1.7358,1.0057,0;-5.8485,-.3429,0;1.7359,-4.0015,0;2.6036,-2.4989,0;-7.5773,2.6713,0;-4.1105,-1.3534,0;-7.5744,1.6624,0;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;-6.7041,3.1712,0;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;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;-9.7589,1.4249,0;-7.5829,5.1855,0;-9.7507,2.9284,0;-8.8864,4.4269,0;.8677,-.9978,0;.8679,2.0135,0;-6.2886,-1.591,0;-4.9815,.657,0;3.9037,-2.7459,0;-8.4556,.6659,0;-4.9885,-2.3482,0;-3.6803,-.0984,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-6.275,4.4332,0;-.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 CHEMBL5197830

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197830.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197830.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197830.sdf

Formula	C₃₇H₃₀FN₇O₄
MW	655.69
InChIKey	RTKFVNRCHVCBLC-JLERERNINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.53
logP	5.4652
PSA	140.39
MR	191.636
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.06439
PM7_Total_Energy_ev	-7898.94053
PM7_Electronic_Energy_ev	-80385.7067
PM7_Dipole_Debye	3.33174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	606.01
PM7_COSMO_Volue_cubic_ang	756.45
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	3.2782596283328846
OPENEYE_Name	4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]-~{N}-[4-(8-quinolylcarbamoyl)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)Nc6cccc7c6nccc7)F
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2)Nc1ccc(cc1)C(=O)Nc1cccc2c1nccc2
InChI	1/C37H30FN7O4/c38-30-15-10-23(22-32-27-7-1-2-8-28(27)35(47)43-42-32)21-29(30)36(48)44-17-19-45(20-18-44)37(49)40-26-13-11-25(12-14-26)34(46)41-31-9-3-5-24-6-4-16-39-33(24)31/h1-16,21H,17-20,22H2,(H,40,49)(H,41,46)(H,43,47)/f/h40-41,43H
InChI_3D	1S/C37H30FN7O4/c38-30-15-10-23(22-32-27-7-1-2-8-28(27)35(47)43-42-32)21-29(30)36(48)44-17-19-45(20-18-44)37(49)40-26-13-11-25(12-14-26)34(46)41-31-9-3-5-24-6-4-16-39-33(24)31/h1-16,21H,17-20,22H2,(H,40,49)(H,41,46)(H,43,47)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,11,9,10,13,14,15,17,33,34,35,36,16,37,23,18,21,25,19,20,22,27,26,28,24,31,29,30,32,49,38,44,43,39,40,41,42,47,45,46,48/E:(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;;;;s3;d9;s10;d11;;s4;s5s6;d7;d8s19;s9d10;s16;s11d16;d18;s13d14;d12s24;s15d22;s19;s20;s22;s21;;;;s33;s34;s23s28;d17s24;d28;s29s39;s30s33s34;s32s35s36;s26s31;s25s32;d29;d30;d31;d32;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s43;s44;/rC:;0,1.0057,0;-9.3248,1.673,0;-7.5816,4.6855,0;-9.3188,2.6767,0;-8.4527,4.178,0;.8679,-.4978,0;.8679,1.5135,0;-5.8545,-1.3429,0;-4.9824,.157,0;3.471,-2.9965,0;-8.4526,1.1658,0;-4.9855,-1.8482,0;-4.1134,-.3483,0;3.4709,-4.0017,0;1.736,-2.9963,0;-6.7074,4.1822,0;-8.4516,3.1747,0;1.7371,0,0;1.7358,1.0057,0;-5.8485,-.3429,0;1.7359,-4.0015,0;2.6036,-2.4989,0;-7.5773,2.6713,0;-4.1105,-1.3534,0;-7.5744,1.6624,0;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;-6.7041,3.1712,0;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;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;-9.7589,1.4249,0;-7.5829,5.1855,0;-9.7507,2.9284,0;-8.8864,4.4269,0;.8677,-.9978,0;.8679,2.0135,0;-6.2886,-1.591,0;-4.9815,.657,0;3.9037,-2.7459,0;-8.4556,.6659,0;-4.9885,-2.3482,0;-3.6803,-.0984,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-6.275,4.4332,0;-.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	CHEMBL5197830
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197830.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197830.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197830.sdf