CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189285_p7 (2531346)

Formula C₃₅H₃₈FN₆O₅

MW 641.72

InChIKey XMRILHBXTQQAQD-BCWLJKGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 90

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 2.16

logP 3.3976

PSA 129.14

MR 187.733

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.87699

PM7_Total_Energy_ev -7864.87945

PM7_Electronic_Energy_ev -83731.74331

PM7_Dipole_Debye 9.62045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.501

PM7_LUMO_Energy_ev -3.229

PM7_COSMO_Area_square_ang 588.61

PM7_COSMO_Volue_cubic_ang 764.86

PM7_Electron_Affinity_ev 3.229

PM7_Ionization_Energy_ev 10.501

PM7_Energy_Gap_ev 7.272

PM7_Global_Hardness_ev 3.636

PM7_Global_Softness_ev 0.27502750275027504

PM7_Chemical_Potential_ev -6.865

PM7_Electronigativity_ev 6.865

PM7_Back_Donation_Energy_ev -0.909

PM7_Electrophilicity_ev 6.4807790154015406

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)piperidin-1-ium-4-carboxamide

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C[NH+]5CCC(CC5)C(=O)Nc6ccc(cc6)OC)F

Canonical_SMILES COc1ccc(cc1)NC(=O)[C@@H]1CC[N@@H+](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)/p+1/fC35H38FN6O5/h37,39-40H/q+1

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)/p+1

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:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-9.571,-7.9842,0;-8.7037,-9.4869,0;-10.4416,-8.4867,0;-9.5743,-9.9894,0;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;-8.7064,-8.4869,0;-10.4476,-9.4918,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-7.8402,-6.987,0;-3.2491,-2.8561,0;-5.339,-5.9425,0;-6.9687,-5.3473,0;-4.9942,-4.9983,0;-6.6239,-4.4031,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;-6.3246,-6.1122,0;-12.1797,-9.4916,0;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;-5.6349,-4.2238,0;-7.8404,-7.987,0;2.5985,2.5124,0;.2146,-5.8718,0;-8.7062,-6.4869,0;-3.246,-1.8561,0;-11.3137,-9.9917,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-9.5702,-7.4842,0;-8.2703,-9.7363,0;-10.8738,-8.2354,0;-9.5729,-10.4894,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-5.3406,-6.4425,0;-4.8468,-6.0303,0;-7.4017,-5.0972,0;-7.2898,-5.7306,0;-4.562,-5.2496,0;-4.6709,-4.6169,0;-6.6253,-3.9031,0;-7.1164,-4.3167,0;-.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;-6.1545,-6.5824,0;-11.9296,-9.0586,0;-12.4297,-9.9246,0;-12.6127,-9.2415,0;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;-7.4074,-8.237,0;-5.8063,-3.7541,0;

Duplicates CHEMBL5189285_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189285_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189285_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189285_p7.sdf

Formula	C₃₅H₃₈FN₆O₅
MW	641.72
InChIKey	XMRILHBXTQQAQD-BCWLJKGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	90
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	2.16
logP	3.3976
PSA	129.14
MR	187.733
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.87699
PM7_Total_Energy_ev	-7864.87945
PM7_Electronic_Energy_ev	-83731.74331
PM7_Dipole_Debye	9.62045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.501
PM7_LUMO_Energy_ev	-3.229
PM7_COSMO_Area_square_ang	588.61
PM7_COSMO_Volue_cubic_ang	764.86
PM7_Electron_Affinity_ev	3.229
PM7_Ionization_Energy_ev	10.501
PM7_Energy_Gap_ev	7.272
PM7_Global_Hardness_ev	3.636
PM7_Global_Softness_ev	0.27502750275027504
PM7_Chemical_Potential_ev	-6.865
PM7_Electronigativity_ev	6.865
PM7_Back_Donation_Energy_ev	-0.909
PM7_Electrophilicity_ev	6.4807790154015406
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)piperidin-1-ium-4-carboxamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C[NH+]5CCC(CC5)C(=O)Nc6ccc(cc6)OC)F
Canonical_SMILES	COc1ccc(cc1)NC(=O)[C@@H]1CC[N@@H+](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)/p+1/fC35H38FN6O5/h37,39-40H/q+1
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)/p+1
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:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-9.571,-7.9842,0;-8.7037,-9.4869,0;-10.4416,-8.4867,0;-9.5743,-9.9894,0;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;-8.7064,-8.4869,0;-10.4476,-9.4918,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-7.8402,-6.987,0;-3.2491,-2.8561,0;-5.339,-5.9425,0;-6.9687,-5.3473,0;-4.9942,-4.9983,0;-6.6239,-4.4031,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;-6.3246,-6.1122,0;-12.1797,-9.4916,0;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;-5.6349,-4.2238,0;-7.8404,-7.987,0;2.5985,2.5124,0;.2146,-5.8718,0;-8.7062,-6.4869,0;-3.246,-1.8561,0;-11.3137,-9.9917,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-9.5702,-7.4842,0;-8.2703,-9.7363,0;-10.8738,-8.2354,0;-9.5729,-10.4894,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-5.3406,-6.4425,0;-4.8468,-6.0303,0;-7.4017,-5.0972,0;-7.2898,-5.7306,0;-4.562,-5.2496,0;-4.6709,-4.6169,0;-6.6253,-3.9031,0;-7.1164,-4.3167,0;-.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;-6.1545,-6.5824,0;-11.9296,-9.0586,0;-12.4297,-9.9246,0;-12.6127,-9.2415,0;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;-7.4074,-8.237,0;-5.8063,-3.7541,0;
Duplicates	CHEMBL5189285_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189285_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189285_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189285_p7.sdf