CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199143 (2542085)

Formula C₂₅H₂₄N₄O₂

MW 412.49

InChIKey BUCQISWVZGBDKX-HXTKINSTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

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 3.78

logP 3.7707

PSA 68.92

MR 120.434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.66479

PM7_Total_Energy_ev -4728.79087

PM7_Electronic_Energy_ev -38829.89716

PM7_Dipole_Debye 2.17922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 454.74

PM7_COSMO_Volue_cubic_ang 505.59

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.7386013071895423

OPENEYE_Name ~{N}-(m-tolylmethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

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

Canonical_SMILES Cc1cccc(c1)CNC(=O)c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C25H24N4O2/c1-19-5-4-6-22(13-19)14-26-25(31)23-15-27-29(18-23)17-21-10-8-20(9-11-21)16-28-12-3-2-7-24(28)30/h2-13,15,18H,14,16-17H2,1H3,(H,26,31)/f/h26H

InChI_3D 1S/C25H24N4O2/c1-19-5-4-6-22(13-19)14-26-25(31)23-15-27-29(18-23)17-21-10-8-20(9-11-21)16-28-12-3-2-7-24(28)30/h2-13,15,18H,14,16-17H2,1H3,(H,26,31)

AuxInfo 1/1/N:22,16,18,1,2,3,17,6,7,4,5,19,8,25,9,24,23,10,14,13,12,15,11,20,21,29,26,28,27,30,31/E:(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;s9d10;s4d5;s6d7;s2d8;d3s8;;d16;s16;d18;s17;s11;s14;s12;s13;s15;d9;s10s23s26;s19s20s24;s21s25;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-3.0249,6.0203,0;-4.0198,5.9186,0;-2.6161,6.9386,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-4.2012,7.6442,0;.4984,9.562,0;-.8097,8.6103,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-4.61,6.7259,0;-3.2022,7.7552,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;-5.6043,6.6198,0;0,7.0208,0;0,3.0104,0;-2.4906,9.354,0;.8121,8.6121,0;0,8.0208,0;0,2.0104,0;-2.0839,10.2676,0;-1.735,2.0001,0;-.6827,11.2858,0;-2.7316,5.6154,0;-4.2231,5.4618,0;-2.1187,6.9895,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-4.4963,8.0478,0;.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;-5.6574,7.117,0;-5.5513,6.1226,0;-6.1015,6.5668,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-2.0338,9.1507,0;-2.9474,9.5573,0;-2.3778,10.6721,0;

Duplicates CHEMBL5199143

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199143.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199143.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199143.sdf

Formula	C₂₅H₂₄N₄O₂
MW	412.49
InChIKey	BUCQISWVZGBDKX-HXTKINSTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
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	3.78
logP	3.7707
PSA	68.92
MR	120.434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.66479
PM7_Total_Energy_ev	-4728.79087
PM7_Electronic_Energy_ev	-38829.89716
PM7_Dipole_Debye	2.17922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	454.74
PM7_COSMO_Volue_cubic_ang	505.59
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.7386013071895423
OPENEYE_Name	~{N}-(m-tolylmethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(cc(c1)CNC(=O)c2cnn(c2)Cc3ccc(cc3)Cn4ccccc4=O)C
Canonical_SMILES	Cc1cccc(c1)CNC(=O)c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C25H24N4O2/c1-19-5-4-6-22(13-19)14-26-25(31)23-15-27-29(18-23)17-21-10-8-20(9-11-21)16-28-12-3-2-7-24(28)30/h2-13,15,18H,14,16-17H2,1H3,(H,26,31)/f/h26H
InChI_3D	1S/C25H24N4O2/c1-19-5-4-6-22(13-19)14-26-25(31)23-15-27-29(18-23)17-21-10-8-20(9-11-21)16-28-12-3-2-7-24(28)30/h2-13,15,18H,14,16-17H2,1H3,(H,26,31)
AuxInfo	1/1/N:22,16,18,1,2,3,17,6,7,4,5,19,8,25,9,24,23,10,14,13,12,15,11,20,21,29,26,28,27,30,31/E:(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;s9d10;s4d5;s6d7;s2d8;d3s8;;d16;s16;d18;s17;s11;s14;s12;s13;s15;d9;s10s23s26;s19s20s24;s21s25;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-3.0249,6.0203,0;-4.0198,5.9186,0;-2.6161,6.9386,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-4.2012,7.6442,0;.4984,9.562,0;-.8097,8.6103,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-4.61,6.7259,0;-3.2022,7.7552,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;-5.6043,6.6198,0;0,7.0208,0;0,3.0104,0;-2.4906,9.354,0;.8121,8.6121,0;0,8.0208,0;0,2.0104,0;-2.0839,10.2676,0;-1.735,2.0001,0;-.6827,11.2858,0;-2.7316,5.6154,0;-4.2231,5.4618,0;-2.1187,6.9895,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-4.4963,8.0478,0;.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;-5.6574,7.117,0;-5.5513,6.1226,0;-6.1015,6.5668,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-2.0338,9.1507,0;-2.9474,9.5573,0;-2.3778,10.6721,0;
Duplicates	CHEMBL5199143
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199143.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199143.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199143.sdf