CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192393 (2534765)

Formula C₂₇H₂₆N₈O₂

MW 494.56

InChIKey YAPGULIZAFUFTB-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.74488

PSA 132.86

MR 141.322

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.09448

PM7_Total_Energy_ev -5744.93311

PM7_Electronic_Energy_ev -50112.3053

PM7_Dipole_Debye 9.51027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.931

PM7_LUMO_Energy_ev -1.278

PM7_COSMO_Area_square_ang 522.16

PM7_COSMO_Volue_cubic_ang 587.18

PM7_Electron_Affinity_ev 1.278

PM7_Ionization_Energy_ev 7.931

PM7_Energy_Gap_ev 6.653

PM7_Global_Hardness_ev 3.3265

PM7_Global_Softness_ev 0.3006162633398467

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -0.831625

PM7_Electrophilicity_ev 3.1867458665263793

OPENEYE_Name ~{N}-(cyanomethyl)-4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-piperidyl]anilino]pyrimidin-4-yl]benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)c5nnc(o5)C

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)c1nnc(o1)C

InChI 1/C27H26N8O2/c1-18-33-34-26(37-18)21-11-16-35(17-12-21)23-8-6-22(7-9-23)31-27-30-14-10-24(32-27)19-2-4-20(5-3-19)25(36)29-15-13-28/h2-10,14,21H,11-12,15-17H2,1H3,(H,29,36)(H,30,31,32)/f/h29,31H

InChI_3D 1S/C27H26N8O2/c1-18-33-34-26(37-18)21-11-16-35(17-12-21)23-8-6-22(7-9-23)31-27-30-14-10-24(32-27)19-2-4-20(5-3-19)25(36)29-15-13-28/h2-10,14,21H,11-12,15-17H2,1H3,(H,29,36)(H,30,31,32)

AuxInfo 1/1/N:26,2,3,4,5,8,9,6,7,10,21,22,1,11,27,23,24,18,12,13,25,15,14,16,20,17,19,28,35,29,34,30,32,31,33,36,37/E:(2,3)(4,5)(6,7)(8,9)(11,12)(16,17)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;;;s13;;;s21;s22;s17s21s22;s18;s1;t1;s11d19;d16s19;d17;d18s31;s14s23s24;s15s19;s20s27;d20;s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s34;s35;/rC:1.7334,-7.008,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;.8674,-1.4976,0;.8674,-3.508,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;8.1479,-2.4632,0;8.2036,-4.0821,0;1.7348,1.0051,0;.8674,-4.508,0;7.8135,-.5228,0;6.9417,-2.0229,0;6.9444,-.0177,0;6.0726,-1.5178,0;7.8077,-1.5229,0;7.9279,-5.0433,0;1.7334,-6.008,0;1.7334,-8.008,0;.8674,1.5126,0;1.7348,0,0;9.1099,-2.7421,0;9.1443,-3.743,0;6.0696,-.5126,0;2.6023,1.5026,0;1.7334,-5.008,0;.0014,-5.008,0;7.5854,-3.2955,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4337,1.2538,0;8.3055,-.612,0;7.9863,-.0537,0;6.6195,-2.4053,0;7.2627,-2.4062,0;7.2677,.3637,0;6.6257,.3675,0;5.5801,-1.4315,0;5.9011,-1.9875,0;8.3004,-1.4379,0;8.4085,-5.1812,0;7.4473,-4.9054,0;7.79,-5.5239,0;1.2334,-6.008,0;2.2334,-6.008,0;2.6037,2.0026,0;2.1664,-4.758,0;

Duplicates CHEMBL5192393

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192393.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192393.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192393.sdf

Formula	C₂₇H₂₆N₈O₂
MW	494.56
InChIKey	YAPGULIZAFUFTB-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.74488
PSA	132.86
MR	141.322
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.09448
PM7_Total_Energy_ev	-5744.93311
PM7_Electronic_Energy_ev	-50112.3053
PM7_Dipole_Debye	9.51027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.931
PM7_LUMO_Energy_ev	-1.278
PM7_COSMO_Area_square_ang	522.16
PM7_COSMO_Volue_cubic_ang	587.18
PM7_Electron_Affinity_ev	1.278
PM7_Ionization_Energy_ev	7.931
PM7_Energy_Gap_ev	6.653
PM7_Global_Hardness_ev	3.3265
PM7_Global_Softness_ev	0.3006162633398467
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-0.831625
PM7_Electrophilicity_ev	3.1867458665263793
OPENEYE_Name	~{N}-(cyanomethyl)-4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-piperidyl]anilino]pyrimidin-4-yl]benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)c5nnc(o5)C
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)c1nnc(o1)C
InChI	1/C27H26N8O2/c1-18-33-34-26(37-18)21-11-16-35(17-12-21)23-8-6-22(7-9-23)31-27-30-14-10-24(32-27)19-2-4-20(5-3-19)25(36)29-15-13-28/h2-10,14,21H,11-12,15-17H2,1H3,(H,29,36)(H,30,31,32)/f/h29,31H
InChI_3D	1S/C27H26N8O2/c1-18-33-34-26(37-18)21-11-16-35(17-12-21)23-8-6-22(7-9-23)31-27-30-14-10-24(32-27)19-2-4-20(5-3-19)25(36)29-15-13-28/h2-10,14,21H,11-12,15-17H2,1H3,(H,29,36)(H,30,31,32)
AuxInfo	1/1/N:26,2,3,4,5,8,9,6,7,10,21,22,1,11,27,23,24,18,12,13,25,15,14,16,20,17,19,28,35,29,34,30,32,31,33,36,37/E:(2,3)(4,5)(6,7)(8,9)(11,12)(16,17)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;;;s13;;;s21;s22;s17s21s22;s18;s1;t1;s11d19;d16s19;d17;d18s31;s14s23s24;s15s19;s20s27;d20;s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s34;s35;/rC:1.7334,-7.008,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;.8674,-1.4976,0;.8674,-3.508,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;8.1479,-2.4632,0;8.2036,-4.0821,0;1.7348,1.0051,0;.8674,-4.508,0;7.8135,-.5228,0;6.9417,-2.0229,0;6.9444,-.0177,0;6.0726,-1.5178,0;7.8077,-1.5229,0;7.9279,-5.0433,0;1.7334,-6.008,0;1.7334,-8.008,0;.8674,1.5126,0;1.7348,0,0;9.1099,-2.7421,0;9.1443,-3.743,0;6.0696,-.5126,0;2.6023,1.5026,0;1.7334,-5.008,0;.0014,-5.008,0;7.5854,-3.2955,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4337,1.2538,0;8.3055,-.612,0;7.9863,-.0537,0;6.6195,-2.4053,0;7.2627,-2.4062,0;7.2677,.3637,0;6.6257,.3675,0;5.5801,-1.4315,0;5.9011,-1.9875,0;8.3004,-1.4379,0;8.4085,-5.1812,0;7.4473,-4.9054,0;7.79,-5.5239,0;1.2334,-6.008,0;2.2334,-6.008,0;2.6037,2.0026,0;2.1664,-4.758,0;
Duplicates	CHEMBL5192393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192393.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192393.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192393.sdf