CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187527 (2529448)

Formula C₂₅H₂₄N₄O₃

MW 428.49

InChIKey UBQQTPZFBFYTEQ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.4709

PSA 78.15

MR 121.96

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.8392

PM7_Total_Energy_ev -5023.58079

PM7_Electronic_Energy_ev -40992.90106

PM7_Dipole_Debye 3.82451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 463.23

PM7_COSMO_Volue_cubic_ang 514.32

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 2.704616962040474

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

SMILES c1cc(ccc1Cn2cc(cn2)C(=O)NCc3ccc(cc3)OC)Cn4ccccc4=O

Canonical_SMILES COc1ccc(cc1)CNC(=O)c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C25H24N4O3/c1-32-23-11-9-19(10-12-23)14-26-25(31)22-15-27-29(18-22)17-21-7-5-20(6-8-21)16-28-13-3-2-4-24(28)30/h2-13,15,18H,14,16-17H2,1H3,(H,26,31)/f/h26H

InChI_3D 1S/C25H24N4O3/c1-32-23-11-9-19(10-12-23)14-26-25(31)22-15-27-29(18-22)17-21-7-5-20(6-8-21)16-28-13-3-2-4-24(28)30/h2-13,15,18H,14,16-17H2,1H3,(H,26,31)

AuxInfo 1/1/N:22,16,18,17,3,4,1,2,5,6,7,8,19,25,9,24,23,10,14,13,12,11,15,20,21,29,26,28,27,30,31,32/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s9d10;s1d2;s3d4;s5d6;s7d8;;d16;s16;d18;s17;s11;;s12;s13;s14;d9;s10s23s26;s19s20s24;s21s25;d20;d21;s15s22;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:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-2.612,6.948,0;-4.1971,7.6535,0;-3.0208,6.0296,0;-4.6058,6.7352,0;.4984,9.562,0;-.8097,8.6103,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-3.2022,7.7552,0;-4.0198,5.9186,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;-3.8386,4.196,0;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;-4.4264,5.005,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-2.1148,7.001,0;-4.4904,8.0584,0;-2.7256,5.626,0;-5.1032,6.6843,0;.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;-3.4341,4.49,0;-4.243,3.9021,0;-3.5446,3.7915,0;-.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 CHEMBL5187527

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187527.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187527.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187527.sdf

Formula	C₂₅H₂₄N₄O₃
MW	428.49
InChIKey	UBQQTPZFBFYTEQ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.4709
PSA	78.15
MR	121.96
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.8392
PM7_Total_Energy_ev	-5023.58079
PM7_Electronic_Energy_ev	-40992.90106
PM7_Dipole_Debye	3.82451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	463.23
PM7_COSMO_Volue_cubic_ang	514.32
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	2.704616962040474
OPENEYE_Name	~{N}-[(4-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(ccc1Cn2cc(cn2)C(=O)NCc3ccc(cc3)OC)Cn4ccccc4=O
Canonical_SMILES	COc1ccc(cc1)CNC(=O)c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C25H24N4O3/c1-32-23-11-9-19(10-12-23)14-26-25(31)22-15-27-29(18-22)17-21-7-5-20(6-8-21)16-28-13-3-2-4-24(28)30/h2-13,15,18H,14,16-17H2,1H3,(H,26,31)/f/h26H
InChI_3D	1S/C25H24N4O3/c1-32-23-11-9-19(10-12-23)14-26-25(31)22-15-27-29(18-22)17-21-7-5-20(6-8-21)16-28-13-3-2-4-24(28)30/h2-13,15,18H,14,16-17H2,1H3,(H,26,31)
AuxInfo	1/1/N:22,16,18,17,3,4,1,2,5,6,7,8,19,25,9,24,23,10,14,13,12,11,15,20,21,29,26,28,27,30,31,32/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s9d10;s1d2;s3d4;s5d6;s7d8;;d16;s16;d18;s17;s11;;s12;s13;s14;d9;s10s23s26;s19s20s24;s21s25;d20;d21;s15s22;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:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-2.612,6.948,0;-4.1971,7.6535,0;-3.0208,6.0296,0;-4.6058,6.7352,0;.4984,9.562,0;-.8097,8.6103,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-3.2022,7.7552,0;-4.0198,5.9186,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;-3.8386,4.196,0;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;-4.4264,5.005,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-2.1148,7.001,0;-4.4904,8.0584,0;-2.7256,5.626,0;-5.1032,6.6843,0;.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;-3.4341,4.49,0;-4.243,3.9021,0;-3.5446,3.7915,0;-.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	CHEMBL5187527
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187527.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187527.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187527.sdf