CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197525 (2540399)

Formula C₂₁H₁₉N₃O₄

MW 377.4

InChIKey DYXWUXJXSRAEPD-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.4895

PSA 89.55

MR 105.658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.45056

PM7_Total_Energy_ev -4574.99503

PM7_Electronic_Energy_ev -34728.42289

PM7_Dipole_Debye 8.35326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 404.91

PM7_COSMO_Volue_cubic_ang 438.67

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.8810644030932817

OPENEYE_Name [4-(phenylcarbamoylamino)-3-pyridyl] 4-ethoxybenzoate

SMILES c1ccc(cc1)NC(=O)Nc2ccncc2OC(=O)c3ccc(cc3)OCC

Canonical_SMILES CCOc1ccc(cc1)C(=O)Oc1cnccc1NC(=O)Nc1ccccc1

InChI 1/C21H19N3O4/c1-2-27-17-10-8-15(9-11-17)20(25)28-19-14-22-13-12-18(19)24-21(26)23-16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H2,22,23,24,26)/f/h23-24H

InChI_3D 1S/C21H19N3O4/c1-2-27-17-10-8-15(9-11-17)20(25)28-19-14-22-13-12-18(19)24-21(26)23-16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H2,22,23,24,26)

AuxInfo 1/1/N:20,21,1,2,3,6,7,4,5,8,9,10,11,12,13,14,16,15,17,18,19,22,23,24,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;d6s7;s10;s8d9;s12d15;s13;;;s20;s11d12;s14s19;s15s19;d18;d19;s17s18;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s23;s24;/rC:-3.4731,-4.0052,0;-2.6085,-4.5077,0;-3.476,-3.0052,0;3.4605,-1.0063,0;4.3302,.495,0;-1.738,-4.0051,0;-2.6055,-2.5026,0;4.3303,-1.5102,0;5.2,-.0089,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;-1.7321,-3,0;;5.2044,-1.014,0;.8675,.4975,0;2.5995,.495,0;-.866,-1.5,0;6.0668,-3.5152,0;6.0683,-2.5152,0;0,2.0104,0;-.866,-2.5,0;0,-1,0;2.601,1.495,0;-1.7321,-1,0;1.7328,-.0038,0;6.0697,-1.5152,0;-3.9061,-4.2552,0;-2.6092,-5.0077,0;-3.9094,-2.7558,0;3.0268,-1.255,0;4.3302,.995,0;-1.3057,-4.2564,0;-2.607,-2.0026,0;4.3281,-2.0101,0;5.6326,.2418,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5668,-3.5145,0;6.5668,-3.516,0;6.0661,-4.0152,0;6.5683,-2.516,0;5.5683,-2.5145,0;-.433,-2.75,0;.433,-1.25,0;

Duplicates CHEMBL5197525

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197525.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197525.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197525.sdf

Formula	C₂₁H₁₉N₃O₄
MW	377.4
InChIKey	DYXWUXJXSRAEPD-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.4895
PSA	89.55
MR	105.658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.45056
PM7_Total_Energy_ev	-4574.99503
PM7_Electronic_Energy_ev	-34728.42289
PM7_Dipole_Debye	8.35326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	404.91
PM7_COSMO_Volue_cubic_ang	438.67
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.8810644030932817
OPENEYE_Name	[4-(phenylcarbamoylamino)-3-pyridyl] 4-ethoxybenzoate
SMILES	c1ccc(cc1)NC(=O)Nc2ccncc2OC(=O)c3ccc(cc3)OCC
Canonical_SMILES	CCOc1ccc(cc1)C(=O)Oc1cnccc1NC(=O)Nc1ccccc1
InChI	1/C21H19N3O4/c1-2-27-17-10-8-15(9-11-17)20(25)28-19-14-22-13-12-18(19)24-21(26)23-16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H2,22,23,24,26)/f/h23-24H
InChI_3D	1S/C21H19N3O4/c1-2-27-17-10-8-15(9-11-17)20(25)28-19-14-22-13-12-18(19)24-21(26)23-16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H2,22,23,24,26)
AuxInfo	1/1/N:20,21,1,2,3,6,7,4,5,8,9,10,11,12,13,14,16,15,17,18,19,22,23,24,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;d6s7;s10;s8d9;s12d15;s13;;;s20;s11d12;s14s19;s15s19;d18;d19;s17s18;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s23;s24;/rC:-3.4731,-4.0052,0;-2.6085,-4.5077,0;-3.476,-3.0052,0;3.4605,-1.0063,0;4.3302,.495,0;-1.738,-4.0051,0;-2.6055,-2.5026,0;4.3303,-1.5102,0;5.2,-.0089,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;-1.7321,-3,0;;5.2044,-1.014,0;.8675,.4975,0;2.5995,.495,0;-.866,-1.5,0;6.0668,-3.5152,0;6.0683,-2.5152,0;0,2.0104,0;-.866,-2.5,0;0,-1,0;2.601,1.495,0;-1.7321,-1,0;1.7328,-.0038,0;6.0697,-1.5152,0;-3.9061,-4.2552,0;-2.6092,-5.0077,0;-3.9094,-2.7558,0;3.0268,-1.255,0;4.3302,.995,0;-1.3057,-4.2564,0;-2.607,-2.0026,0;4.3281,-2.0101,0;5.6326,.2418,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5668,-3.5145,0;6.5668,-3.516,0;6.0661,-4.0152,0;6.5683,-2.516,0;5.5683,-2.5145,0;-.433,-2.75,0;.433,-1.25,0;
Duplicates	CHEMBL5197525
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197525.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197525.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197525.sdf