CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192429 (2534805)

Formula C₂₇H₂₆N₆O₄

MW 498.54

InChIKey AXDZSJQRHYIUDG-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.88398

PSA 124.06

MR 135.328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.14467

PM7_Total_Energy_ev -5962.9095

PM7_Electronic_Energy_ev -56338.15419

PM7_Dipole_Debye 3.51084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 486.08

PM7_COSMO_Volue_cubic_ang 609.94

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 3.031240131977237

OPENEYE_Name ~{N}-[(5-cyano-2-methoxy-4-pyridyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

SMILES C(#N)c1cnc(cc1CNC(=O)c2cn(nc2COC)Cc3ccc(cc3)Cn4ccccc4=O)OC

Canonical_SMILES COCc1nn(cc1C(=O)NCc1cc(OC)ncc1C#N)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C27H26N6O4/c1-36-18-24-23(27(35)30-13-21-11-25(37-2)29-14-22(21)12-28)17-33(31-24)16-20-8-6-19(7-9-20)15-32-10-4-3-5-26(32)34/h3-11,14,17H,13,15-16,18H2,1-2H3,(H,30,35)/f/h30H

InChI_3D 1S/C27H26N6O4/c1-36-18-24-23(27(35)30-13-21-11-25(37-2)29-14-22(21)12-28)17-33(31-24)16-20-8-6-19(7-9-20)15-32-10-4-3-5-26(32)34/h3-11,14,17H,13,15-16,18H2,1-2H3,(H,30,35)

AuxInfo 1/1/N:23,22,16,18,17,4,5,2,3,19,6,1,26,7,25,24,8,27,12,11,13,9,10,14,15,20,21,28,29,33,30,32,31,34,35,37,36/E:(6,7)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1d7;d8;s2d3;s4d5;d6s9;s10;s6;;d16;s16;d18;s17;s10;;;s11;s12;s13;s14;t1;s7d15;d14;s8s24s30;s19s20s25;s21s26;d20;d21;s15s22;s23s27;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;/rC:1.7328,-.0038,0;-.4014,-7.573,0;-1.8049,-6.553,0;-.9923,-8.3861,0;-2.3958,-7.3662,0;-.8675,.4975,0;.8675,1.5027,0;.0566,-4.0897,0;.8675,.4975,0;.866,-3.5,0;-.8107,-6.6605,0;-1.9925,-8.2869,0;;1.6742,-4.0888,0;-.8675,1.5027,0;-4.3501,-11.5312,0;-4.7594,-10.6187,0;-3.3558,-11.6387,0;-2.7649,-10.8255,0;-4.1685,-9.8056,0;.866,-2.5,0;-2.3886,3.3732,0;4.5258,-3.1568,0;-.2228,-5.8516,0;-2.5804,-9.0959,0;0,-1,0;2.6247,-3.7781,0;2.5981,-.505,0;0,2.0104,0;1.3696,-5.0417,0;.365,-5.0426,0;-3.1682,-9.9048,0;0,-2,0;-4.5778,-8.8932,0;1.7321,-2,0;-2.3856,2.3732,0;3.5753,-3.4675,0;.096,-7.6246,0;-2.0076,-6.096,0;-.7876,-8.8423,0;-2.8929,-7.3124,0;-1.3001,.2469,0;1.3012,1.7514,0;-.419,-3.9353,0;-4.644,-11.9356,0;-5.2567,-10.5671,0;-3.1532,-12.0958,0;-2.2678,-10.8793,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.3705,-2.6816,0;4.6811,-3.6321,0;5.001,-3.0015,0;-.6273,-5.5577,0;.1816,-6.1455,0;-2.1759,-9.3898,0;-2.9849,-8.8019,0;.5,-1,0;-.5,-1,0;2.4694,-3.3029,0;2.7801,-4.2534,0;-.433,-2.25,0;

Duplicates CHEMBL5192429

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192429.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192429.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192429.sdf

Formula	C₂₇H₂₆N₆O₄
MW	498.54
InChIKey	AXDZSJQRHYIUDG-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.88398
PSA	124.06
MR	135.328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.14467
PM7_Total_Energy_ev	-5962.9095
PM7_Electronic_Energy_ev	-56338.15419
PM7_Dipole_Debye	3.51084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	486.08
PM7_COSMO_Volue_cubic_ang	609.94
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	3.031240131977237
OPENEYE_Name	~{N}-[(5-cyano-2-methoxy-4-pyridyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	C(#N)c1cnc(cc1CNC(=O)c2cn(nc2COC)Cc3ccc(cc3)Cn4ccccc4=O)OC
Canonical_SMILES	COCc1nn(cc1C(=O)NCc1cc(OC)ncc1C#N)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C27H26N6O4/c1-36-18-24-23(27(35)30-13-21-11-25(37-2)29-14-22(21)12-28)17-33(31-24)16-20-8-6-19(7-9-20)15-32-10-4-3-5-26(32)34/h3-11,14,17H,13,15-16,18H2,1-2H3,(H,30,35)/f/h30H
InChI_3D	1S/C27H26N6O4/c1-36-18-24-23(27(35)30-13-21-11-25(37-2)29-14-22(21)12-28)17-33(31-24)16-20-8-6-19(7-9-20)15-32-10-4-3-5-26(32)34/h3-11,14,17H,13,15-16,18H2,1-2H3,(H,30,35)
AuxInfo	1/1/N:23,22,16,18,17,4,5,2,3,19,6,1,26,7,25,24,8,27,12,11,13,9,10,14,15,20,21,28,29,33,30,32,31,34,35,37,36/E:(6,7)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1d7;d8;s2d3;s4d5;d6s9;s10;s6;;d16;s16;d18;s17;s10;;;s11;s12;s13;s14;t1;s7d15;d14;s8s24s30;s19s20s25;s21s26;d20;d21;s15s22;s23s27;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;/rC:1.7328,-.0038,0;-.4014,-7.573,0;-1.8049,-6.553,0;-.9923,-8.3861,0;-2.3958,-7.3662,0;-.8675,.4975,0;.8675,1.5027,0;.0566,-4.0897,0;.8675,.4975,0;.866,-3.5,0;-.8107,-6.6605,0;-1.9925,-8.2869,0;;1.6742,-4.0888,0;-.8675,1.5027,0;-4.3501,-11.5312,0;-4.7594,-10.6187,0;-3.3558,-11.6387,0;-2.7649,-10.8255,0;-4.1685,-9.8056,0;.866,-2.5,0;-2.3886,3.3732,0;4.5258,-3.1568,0;-.2228,-5.8516,0;-2.5804,-9.0959,0;0,-1,0;2.6247,-3.7781,0;2.5981,-.505,0;0,2.0104,0;1.3696,-5.0417,0;.365,-5.0426,0;-3.1682,-9.9048,0;0,-2,0;-4.5778,-8.8932,0;1.7321,-2,0;-2.3856,2.3732,0;3.5753,-3.4675,0;.096,-7.6246,0;-2.0076,-6.096,0;-.7876,-8.8423,0;-2.8929,-7.3124,0;-1.3001,.2469,0;1.3012,1.7514,0;-.419,-3.9353,0;-4.644,-11.9356,0;-5.2567,-10.5671,0;-3.1532,-12.0958,0;-2.2678,-10.8793,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.3705,-2.6816,0;4.6811,-3.6321,0;5.001,-3.0015,0;-.6273,-5.5577,0;.1816,-6.1455,0;-2.1759,-9.3898,0;-2.9849,-8.8019,0;.5,-1,0;-.5,-1,0;2.4694,-3.3029,0;2.7801,-4.2534,0;-.433,-2.25,0;
Duplicates	CHEMBL5192429
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192429.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192429.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192429.sdf