CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194528 (2537142)

Formula C₂₆H₂₆N₄O₂

MW 426.52

InChIKey AUQIQAIANBTCPD-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.0791

PSA 68.92

MR 125.4

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.22353

PM7_Total_Energy_ev -4878.85108

PM7_Electronic_Energy_ev -41671.47972

PM7_Dipole_Debye 2.40864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 464.11

PM7_COSMO_Volue_cubic_ang 530.64

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 2.752677829638273

OPENEYE_Name ~{N}-[(2,6-dimethylphenyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

SMILES c1cc(c(c(c1)C)CNC(=O)c2cnn(c2)Cc3ccc(cc3)Cn4ccccc4=O)C

Canonical_SMILES O=C(c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O)NCc1c(C)cccc1C

InChI 1/C26H26N4O2/c1-19-6-5-7-20(2)24(19)15-27-26(32)23-14-28-30(18-23)17-22-11-9-21(10-12-22)16-29-13-4-3-8-25(29)31/h3-14,18H,15-17H2,1-2H3,(H,27,32)/f/h27H

InChI_3D 1S/C26H26N4O2/c1-19-6-5-7-20(2)24(19)15-27-26(32)23-14-28-30(18-23)17-22-11-9-21(10-12-22)16-29-13-4-3-8-25(29)31/h3-14,18H,15-17H2,1-2H3,(H,27,32)

AuxInfo 1/1/N:22,23,16,18,1,2,3,17,6,7,4,5,19,8,26,25,24,9,13,14,12,11,10,15,20,21,30,27,29,28,31,32/E:(1,2)(6,7)(9,10)(11,12)(19,20)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s8d9;s4d5;s6d7;s2;d3;d13s14;;d16;s16;d18;s17;s10;s13;s14;s11;s12;s15;d8;s9s24s27;s19s20s25;s21s26;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:-3.0403,14.5301,0;-3.4496,13.6176,0;-2.0461,14.6376,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;.4984,9.562,0;-.8097,8.6103,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-2.8587,12.8045,0;-1.4551,13.8244,0;-1.8585,12.9037,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;-3.268,11.8921,0;-.4609,13.9319,0;0,7.0208,0;0,3.0104,0;-1.2706,12.0948,0;.8121,8.6121,0;0,8.0208,0;0,2.0104,0;-.6827,11.2858,0;-1.735,2.0001,0;-2.0839,10.2676,0;-3.3342,14.9345,0;-3.9469,13.566,0;-1.8434,15.0947,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;.7915,9.9671,0;-1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-3.7242,12.0968,0;-2.8119,11.6874,0;-3.4727,11.4359,0;-.4072,13.4348,0;-.5147,14.429,0;.0362,13.9857,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-1.6751,11.8008,0;-.8661,12.3887,0;-.1855,11.3381,0;

Duplicates CHEMBL5194528

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194528.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194528.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194528.sdf

Formula	C₂₆H₂₆N₄O₂
MW	426.52
InChIKey	AUQIQAIANBTCPD-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.0791
PSA	68.92
MR	125.4
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.22353
PM7_Total_Energy_ev	-4878.85108
PM7_Electronic_Energy_ev	-41671.47972
PM7_Dipole_Debye	2.40864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	464.11
PM7_COSMO_Volue_cubic_ang	530.64
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	2.752677829638273
OPENEYE_Name	~{N}-[(2,6-dimethylphenyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(c(c(c1)C)CNC(=O)c2cnn(c2)Cc3ccc(cc3)Cn4ccccc4=O)C
Canonical_SMILES	O=C(c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O)NCc1c(C)cccc1C
InChI	1/C26H26N4O2/c1-19-6-5-7-20(2)24(19)15-27-26(32)23-14-28-30(18-23)17-22-11-9-21(10-12-22)16-29-13-4-3-8-25(29)31/h3-14,18H,15-17H2,1-2H3,(H,27,32)/f/h27H
InChI_3D	1S/C26H26N4O2/c1-19-6-5-7-20(2)24(19)15-27-26(32)23-14-28-30(18-23)17-22-11-9-21(10-12-22)16-29-13-4-3-8-25(29)31/h3-14,18H,15-17H2,1-2H3,(H,27,32)
AuxInfo	1/1/N:22,23,16,18,1,2,3,17,6,7,4,5,19,8,26,25,24,9,13,14,12,11,10,15,20,21,30,27,29,28,31,32/E:(1,2)(6,7)(9,10)(11,12)(19,20)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s8d9;s4d5;s6d7;s2;d3;d13s14;;d16;s16;d18;s17;s10;s13;s14;s11;s12;s15;d8;s9s24s27;s19s20s25;s21s26;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:-3.0403,14.5301,0;-3.4496,13.6176,0;-2.0461,14.6376,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;.4984,9.562,0;-.8097,8.6103,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-2.8587,12.8045,0;-1.4551,13.8244,0;-1.8585,12.9037,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;-3.268,11.8921,0;-.4609,13.9319,0;0,7.0208,0;0,3.0104,0;-1.2706,12.0948,0;.8121,8.6121,0;0,8.0208,0;0,2.0104,0;-.6827,11.2858,0;-1.735,2.0001,0;-2.0839,10.2676,0;-3.3342,14.9345,0;-3.9469,13.566,0;-1.8434,15.0947,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;.7915,9.9671,0;-1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-3.7242,12.0968,0;-2.8119,11.6874,0;-3.4727,11.4359,0;-.4072,13.4348,0;-.5147,14.429,0;.0362,13.9857,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-1.6751,11.8008,0;-.8661,12.3887,0;-.1855,11.3381,0;
Duplicates	CHEMBL5194528
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194528.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194528.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194528.sdf