CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185244 (2527003)

Formula C₂₇H₂₆N₈O

MW 478.56

InChIKey JFSZGTXFEWOOQY-TVBGBDJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 4.70748

PSA 111.76

MR 140.581

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.85671

PM7_Total_Energy_ev -5449.39478

PM7_Electronic_Energy_ev -47767.59861

PM7_Dipole_Debye 1.80049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.953

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 507.85

PM7_COSMO_Volue_cubic_ang 575.25

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 7.953

PM7_Energy_Gap_ev 6.66

PM7_Global_Hardness_ev 3.33

PM7_Global_Softness_ev 0.3003003003003003

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -0.8325

PM7_Electrophilicity_ev 3.2090283783783784

OPENEYE_Name ~{N}-(cyanomethyl)-4-[2-[4-(4-pyrazol-1-yl-1-piperidyl)anilino]pyrimidin-4-yl]benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)n5cccn5

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)n1cccn1

InChI 1/C27H26N8O/c28-13-16-29-26(36)21-4-2-20(3-5-21)25-10-15-30-27(33-25)32-22-6-8-23(9-7-22)34-18-11-24(12-19-34)35-17-1-14-31-35/h1-10,14-15,17,24H,11-12,16,18-19H2,(H,29,36)(H,30,32,33)/f/h29,32H

InChI_3D 1S/C27H26N8O/c28-13-16-29-26(36)21-4-2-20(3-5-21)25-10-15-30-27(33-25)32-22-6-8-23(9-7-22)34-18-11-24(12-19-34)35-17-1-14-31-35/h1-10,14-15,17,24H,11-12,16,18-19H2,(H,29,36)(H,30,32,33)

AuxInfo 1/1/N:10,2,3,4,5,8,9,6,7,11,22,23,1,12,13,27,14,24,25,15,16,18,17,26,19,21,20,28,35,29,30,34,31,33,32,36/E:(2,3)(4,5)(6,7)(8,9)(11,12)(18,19)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;;s10;d11;d10;s2d3;s4d5;s6d7;s8d9;s11s15;;s16;;;s22;s23;s22s23;s1;t1;s13d20;d12;d19s20;s14s26s30;s17s24s25;s18s20;s21s27;d21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;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;11.1375,-1.4579,0;;10.9665,-.4727,0;0,1.0051,0;10.2508,-1.9234,0;.8674,-1.4976,0;.8674,-3.508,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-4.508,0;6.9417,-2.0229,0;7.8135,-.5228,0;6.0726,-1.5178,0;6.9444,-.0177,0;7.8077,-1.5229,0;1.7334,-6.008,0;1.7334,-8.008,0;.8674,1.5126,0;9.9771,-.3249,0;1.7348,0,0;9.5323,-1.2256,0;6.0696,-.5126,0;2.6023,1.5026,0;1.7334,-5.008,0;.0014,-5.008,0;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;11.586,-1.6789,0;-.4327,-.2506,0;11.3158,-.115,0;-.4337,1.2538,0;10.1792,-2.4183,0;7.2627,-2.4062,0;6.6195,-2.4053,0;7.9863,-.0537,0;8.3055,-.612,0;5.9011,-1.9875,0;5.5801,-1.4315,0;6.6257,.3675,0;7.2677,.3637,0;7.9778,-1.993,0;1.2334,-6.008,0;2.2334,-6.008,0;2.6037,2.0026,0;2.1664,-4.758,0;

Duplicates CHEMBL5185244

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185244.sdf

Formula	C₂₇H₂₆N₈O
MW	478.56
InChIKey	JFSZGTXFEWOOQY-TVBGBDJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	4.70748
PSA	111.76
MR	140.581
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.85671
PM7_Total_Energy_ev	-5449.39478
PM7_Electronic_Energy_ev	-47767.59861
PM7_Dipole_Debye	1.80049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.953
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	507.85
PM7_COSMO_Volue_cubic_ang	575.25
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	7.953
PM7_Energy_Gap_ev	6.66
PM7_Global_Hardness_ev	3.33
PM7_Global_Softness_ev	0.3003003003003003
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-0.8325
PM7_Electrophilicity_ev	3.2090283783783784
OPENEYE_Name	~{N}-(cyanomethyl)-4-[2-[4-(4-pyrazol-1-yl-1-piperidyl)anilino]pyrimidin-4-yl]benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)n5cccn5
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)n1cccn1
InChI	1/C27H26N8O/c28-13-16-29-26(36)21-4-2-20(3-5-21)25-10-15-30-27(33-25)32-22-6-8-23(9-7-22)34-18-11-24(12-19-34)35-17-1-14-31-35/h1-10,14-15,17,24H,11-12,16,18-19H2,(H,29,36)(H,30,32,33)/f/h29,32H
InChI_3D	1S/C27H26N8O/c28-13-16-29-26(36)21-4-2-20(3-5-21)25-10-15-30-27(33-25)32-22-6-8-23(9-7-22)34-18-11-24(12-19-34)35-17-1-14-31-35/h1-10,14-15,17,24H,11-12,16,18-19H2,(H,29,36)(H,30,32,33)
AuxInfo	1/1/N:10,2,3,4,5,8,9,6,7,11,22,23,1,12,13,27,14,24,25,15,16,18,17,26,19,21,20,28,35,29,30,34,31,33,32,36/E:(2,3)(4,5)(6,7)(8,9)(11,12)(18,19)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;;s10;d11;d10;s2d3;s4d5;s6d7;s8d9;s11s15;;s16;;;s22;s23;s22s23;s1;t1;s13d20;d12;d19s20;s14s26s30;s17s24s25;s18s20;s21s27;d21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;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;11.1375,-1.4579,0;;10.9665,-.4727,0;0,1.0051,0;10.2508,-1.9234,0;.8674,-1.4976,0;.8674,-3.508,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-4.508,0;6.9417,-2.0229,0;7.8135,-.5228,0;6.0726,-1.5178,0;6.9444,-.0177,0;7.8077,-1.5229,0;1.7334,-6.008,0;1.7334,-8.008,0;.8674,1.5126,0;9.9771,-.3249,0;1.7348,0,0;9.5323,-1.2256,0;6.0696,-.5126,0;2.6023,1.5026,0;1.7334,-5.008,0;.0014,-5.008,0;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;11.586,-1.6789,0;-.4327,-.2506,0;11.3158,-.115,0;-.4337,1.2538,0;10.1792,-2.4183,0;7.2627,-2.4062,0;6.6195,-2.4053,0;7.9863,-.0537,0;8.3055,-.612,0;5.9011,-1.9875,0;5.5801,-1.4315,0;6.6257,.3675,0;7.2677,.3637,0;7.9778,-1.993,0;1.2334,-6.008,0;2.2334,-6.008,0;2.6037,2.0026,0;2.1664,-4.758,0;
Duplicates	CHEMBL5185244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185244.sdf