CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198976 (2541928)

Formula C₂₈H₂₆N₆O₂

MW 478.55

InChIKey HPVHLFGAJGALJV-MTTPVDACNA-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 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 5.64648

PSA 107.08

MR 140.766

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.96131

PM7_Total_Energy_ev -5495.45201

PM7_Electronic_Energy_ev -47868.63769

PM7_Dipole_Debye 5.61768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.843

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 510.6

PM7_COSMO_Volue_cubic_ang 577.17

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 7.843

PM7_Energy_Gap_ev 6.584

PM7_Global_Hardness_ev 3.292

PM7_Global_Softness_ev 0.3037667071688943

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -0.823

PM7_Electrophilicity_ev 3.145747417982989

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

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)c5ccco5

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)c1ccco1

InChI 1/C28H26N6O2/c29-14-16-30-27(35)22-5-3-20(4-6-22)25-11-15-31-28(33-25)32-23-7-9-24(10-8-23)34-17-12-21(13-18-34)26-2-1-19-36-26/h1-11,15,19,21H,12-13,16-18H2,(H,30,35)(H,31,32,33)/f/h30,32H

InChI_3D 1S/C28H26N6O2/c29-14-16-30-27(35)22-5-3-20(4-6-22)25-11-15-31-28(33-25)32-23-7-9-24(10-8-23)34-17-12-21(13-18-34)26-2-1-19-36-26/h1-11,15,19,21H,12-13,16-18H2,(H,30,35)(H,31,32,33)

AuxInfo 1/1/N:2,11,3,4,5,6,9,10,7,8,12,23,24,1,13,28,25,26,14,15,27,16,18,17,19,20,22,21,29,34,30,33,31,32,35,36/E:(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;d7;s8;s2;;d12;d2;s3d4;s5d6;s7d8;s9d10;s12s15;d11;;s16;;;s23;s24;s20s23s24;s1;t1;s13d21;d19s21;s17s25s26;s18s21;s22s28;d22;s14s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s33;s34;/rC:1.7334,-7.008,0;11.1375,-1.4579,0;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;10.2508,-1.9234,0;;0,1.0051,0;10.9665,-.4727,0;.8674,-1.4976,0;.8674,-3.508,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;9.5323,-1.2256,0;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;1.7348,0,0;6.0696,-.5126,0;2.6023,1.5026,0;1.7334,-5.008,0;.0014,-5.008,0;9.9771,-.3249,0;11.586,-1.6789,0;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;10.1792,-2.4183,0;-.4327,-.2506,0;-.4337,1.2538,0;11.3158,-.115,0;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 CHEMBL5198976

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198976.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198976.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198976.sdf

Formula	C₂₈H₂₆N₆O₂
MW	478.55
InChIKey	HPVHLFGAJGALJV-MTTPVDACNA-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	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	5.64648
PSA	107.08
MR	140.766
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.96131
PM7_Total_Energy_ev	-5495.45201
PM7_Electronic_Energy_ev	-47868.63769
PM7_Dipole_Debye	5.61768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.843
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	510.6
PM7_COSMO_Volue_cubic_ang	577.17
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	7.843
PM7_Energy_Gap_ev	6.584
PM7_Global_Hardness_ev	3.292
PM7_Global_Softness_ev	0.3037667071688943
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-0.823
PM7_Electrophilicity_ev	3.145747417982989
OPENEYE_Name	~{N}-(cyanomethyl)-4-[2-[4-[4-(2-furyl)-1-piperidyl]anilino]pyrimidin-4-yl]benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)c5ccco5
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)c1ccco1
InChI	1/C28H26N6O2/c29-14-16-30-27(35)22-5-3-20(4-6-22)25-11-15-31-28(33-25)32-23-7-9-24(10-8-23)34-17-12-21(13-18-34)26-2-1-19-36-26/h1-11,15,19,21H,12-13,16-18H2,(H,30,35)(H,31,32,33)/f/h30,32H
InChI_3D	1S/C28H26N6O2/c29-14-16-30-27(35)22-5-3-20(4-6-22)25-11-15-31-28(33-25)32-23-7-9-24(10-8-23)34-17-12-21(13-18-34)26-2-1-19-36-26/h1-11,15,19,21H,12-13,16-18H2,(H,30,35)(H,31,32,33)
AuxInfo	1/1/N:2,11,3,4,5,6,9,10,7,8,12,23,24,1,13,28,25,26,14,15,27,16,18,17,19,20,22,21,29,34,30,33,31,32,35,36/E:(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;d7;s8;s2;;d12;d2;s3d4;s5d6;s7d8;s9d10;s12s15;d11;;s16;;;s23;s24;s20s23s24;s1;t1;s13d21;d19s21;s17s25s26;s18s21;s22s28;d22;s14s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s33;s34;/rC:1.7334,-7.008,0;11.1375,-1.4579,0;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;10.2508,-1.9234,0;;0,1.0051,0;10.9665,-.4727,0;.8674,-1.4976,0;.8674,-3.508,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;9.5323,-1.2256,0;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;1.7348,0,0;6.0696,-.5126,0;2.6023,1.5026,0;1.7334,-5.008,0;.0014,-5.008,0;9.9771,-.3249,0;11.586,-1.6789,0;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;10.1792,-2.4183,0;-.4327,-.2506,0;-.4337,1.2538,0;11.3158,-.115,0;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	CHEMBL5198976
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198976.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198976.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198976.sdf