CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189285_p0 (2531345)

Formula C₃₅H₃₇FN₆O₅

MW 640.71

InChIKey XMRILHBXTQQAQD-WUPVYKDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.16

logP 3.1834

PSA 127.94

MR 186.77

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.0393

PM7_Total_Energy_ev -7856.99042

PM7_Electronic_Energy_ev -77833.54696

PM7_Dipole_Debye 5.97788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 629.64

PM7_COSMO_Volue_cubic_ang 748.34

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 3.083454790823212

OPENEYE_Name 1-[2-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxo-ethyl]-~{N}-(4-methoxyphenyl)piperidine-4-carboxamide

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CN5CCC(CC5)C(=O)Nc6ccc(cc6)OC)F

Canonical_SMILES COc1ccc(cc1)NC(=O)C1CCN(CC1)CC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C35H37FN6O5/c1-47-26-9-7-25(8-10-26)37-33(44)24-12-14-40(15-13-24)22-32(43)41-16-18-42(19-17-41)35(46)29-20-23(6-11-30(29)36)21-31-27-4-2-3-5-28(27)34(45)39-38-31/h2-11,20,24H,12-19,21-22H2,1H3,(H,37,44)(H,39,45)/f/h37,39H

InChI_3D 1S/C35H37FN6O5/c1-47-26-9-7-25(8-10-26)37-33(44)24-12-14-40(15-13-24)22-32(43)41-16-18-42(19-17-41)35(46)29-20-23(6-11-30(29)36)21-31-27-4-2-3-5-28(27)34(45)39-38-31/h2-11,20,24H,12-19,21-22H2,1H3,(H,37,44)(H,39,45)

AuxInfo 1/1/N:33,1,2,3,4,5,6,7,8,9,10,24,25,26,27,30,31,28,29,11,34,35,15,32,16,17,12,13,14,18,19,23,22,20,21,47,41,36,37,40,39,38,45,44,42,43,46/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;d3;d4s12;s11;s5d11;s6d7;s8d9;s10d14;s12;s13;s14;;;;;s24;s25;;;s28;s29;s22s24s25;;s15s19;s23;d19;s20s36;s21s28s29;s23s30s31;s26s27s35;s16s22;d20;d21;d22;d23;s17s33;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s33;s34;s34;s35;s35;s37;s41;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-10.7221,-5.8987,0;-10.4173,-4.1907,0;-11.7117,-5.722,0;-11.4068,-4.014,0;3.4709,-4.0017,0;1.736,-2.9963,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;2.6036,-2.4989,0;-10.08,-5.1321,0;-12.0591,-4.7788,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-8.4511,-4.5431,0;-3.2491,-2.8561,0;-5.8653,-5.3558,0;-6.7282,-3.8506,0;-4.9932,-4.8559,0;-5.8561,-3.3507,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;-6.7283,-4.8506,0;-13.6879,-5.3678,0;2.6037,-1.4989,0;-4.1167,-3.3534,0;3.4748,.0022,0;3.4735,1.0079,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-4.9842,-3.8508,0;-9.0955,-5.3078,0;2.5985,2.5124,0;.2146,-5.8718,0;-8.7912,-3.6027,0;-3.246,-1.8561,0;-13.0435,-4.6031,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-10.5514,-6.3686,0;-10.0945,-3.8088,0;-12.0328,-6.1053,0;-11.5755,-3.5433,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-6.1886,-5.7372,0;-5.5455,-5.7401,0;-6.8982,-3.3804,0;-7.2207,-3.9369,0;-4.8246,-5.3266,0;-4.5002,-4.7725,0;-5.5351,-2.9674,0;-6.1771,-2.9673,0;-.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;-6.9013,-5.3198,0;-13.3056,-5.69,0;-14.0703,-5.0456,0;-14.0101,-5.7502,0;2.1037,-1.4988,0;3.1037,-1.499,0;-4.3653,-2.9197,0;-3.868,-3.7872,0;3.9064,1.258,0;-8.9255,-5.778,0;

Duplicates CHEMBL5189285_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189285_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189285_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189285_p0.sdf

Formula	C₃₅H₃₇FN₆O₅
MW	640.71
InChIKey	XMRILHBXTQQAQD-WUPVYKDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.16
logP	3.1834
PSA	127.94
MR	186.77
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.0393
PM7_Total_Energy_ev	-7856.99042
PM7_Electronic_Energy_ev	-77833.54696
PM7_Dipole_Debye	5.97788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	629.64
PM7_COSMO_Volue_cubic_ang	748.34
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	3.083454790823212
OPENEYE_Name	1-[2-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxo-ethyl]-~{N}-(4-methoxyphenyl)piperidine-4-carboxamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CN5CCC(CC5)C(=O)Nc6ccc(cc6)OC)F
Canonical_SMILES	COc1ccc(cc1)NC(=O)C1CCN(CC1)CC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C35H37FN6O5/c1-47-26-9-7-25(8-10-26)37-33(44)24-12-14-40(15-13-24)22-32(43)41-16-18-42(19-17-41)35(46)29-20-23(6-11-30(29)36)21-31-27-4-2-3-5-28(27)34(45)39-38-31/h2-11,20,24H,12-19,21-22H2,1H3,(H,37,44)(H,39,45)/f/h37,39H
InChI_3D	1S/C35H37FN6O5/c1-47-26-9-7-25(8-10-26)37-33(44)24-12-14-40(15-13-24)22-32(43)41-16-18-42(19-17-41)35(46)29-20-23(6-11-30(29)36)21-31-27-4-2-3-5-28(27)34(45)39-38-31/h2-11,20,24H,12-19,21-22H2,1H3,(H,37,44)(H,39,45)
AuxInfo	1/1/N:33,1,2,3,4,5,6,7,8,9,10,24,25,26,27,30,31,28,29,11,34,35,15,32,16,17,12,13,14,18,19,23,22,20,21,47,41,36,37,40,39,38,45,44,42,43,46/E:(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;d3;d4s12;s11;s5d11;s6d7;s8d9;s10d14;s12;s13;s14;;;;;s24;s25;;;s28;s29;s22s24s25;;s15s19;s23;d19;s20s36;s21s28s29;s23s30s31;s26s27s35;s16s22;d20;d21;d22;d23;s17s33;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s33;s34;s34;s35;s35;s37;s41;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-10.7221,-5.8987,0;-10.4173,-4.1907,0;-11.7117,-5.722,0;-11.4068,-4.014,0;3.4709,-4.0017,0;1.736,-2.9963,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;2.6036,-2.4989,0;-10.08,-5.1321,0;-12.0591,-4.7788,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-8.4511,-4.5431,0;-3.2491,-2.8561,0;-5.8653,-5.3558,0;-6.7282,-3.8506,0;-4.9932,-4.8559,0;-5.8561,-3.3507,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;-6.7283,-4.8506,0;-13.6879,-5.3678,0;2.6037,-1.4989,0;-4.1167,-3.3534,0;3.4748,.0022,0;3.4735,1.0079,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-4.9842,-3.8508,0;-9.0955,-5.3078,0;2.5985,2.5124,0;.2146,-5.8718,0;-8.7912,-3.6027,0;-3.246,-1.8561,0;-13.0435,-4.6031,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-10.5514,-6.3686,0;-10.0945,-3.8088,0;-12.0328,-6.1053,0;-11.5755,-3.5433,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-6.1886,-5.7372,0;-5.5455,-5.7401,0;-6.8982,-3.3804,0;-7.2207,-3.9369,0;-4.8246,-5.3266,0;-4.5002,-4.7725,0;-5.5351,-2.9674,0;-6.1771,-2.9673,0;-.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;-6.9013,-5.3198,0;-13.3056,-5.69,0;-14.0703,-5.0456,0;-14.0101,-5.7502,0;2.1037,-1.4988,0;3.1037,-1.499,0;-4.3653,-2.9197,0;-3.868,-3.7872,0;3.9064,1.258,0;-8.9255,-5.778,0;
Duplicates	CHEMBL5189285_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189285_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189285_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189285_p0.sdf