CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189872 (2532016)

Formula C₂₁H₁₉N₃O₄

MW 377.4

InChIKey AADHUUUFMUHCRR-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 -73.00567

PM7_Total_Energy_ev -4574.94149

PM7_Electronic_Energy_ev -33278.29049

PM7_Dipole_Debye 8.27124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 408.75

PM7_COSMO_Volue_cubic_ang 436.29

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 2.811145022297216

OPENEYE_Name [5-(phenylcarbamoylamino)-3-pyridyl] 4-ethoxybenzoate

SMILES c1ccc(cc1)NC(=O)Nc2cc(cnc2)OC(=O)c3ccc(cc3)OCC

Canonical_SMILES CCOc1ccc(cc1)C(=O)Oc1cncc(c1)NC(=O)Nc1ccccc1

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

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

AuxInfo 1/1/N:20,21,1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,16,17,18,19,22,23,24,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;s4d5;d6s7;d10s11;s8d9;s10d12;s13;;;s20;d11s12;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:-2.5923,-4.5154,0;-3.4605,-4.0192,0;-1.7255,-4.0167,0;3.4605,-1.0063,0;4.3302,.495,0;-3.462,-3.014,0;-1.727,-3.0115,0;4.3303,-1.5102,0;5.2,-.0089,0;;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;-2.5952,-2.505,0;-.8675,.4975,0;5.2044,-1.014,0;.8675,.4975,0;2.5995,.495,0;-1.7313,-1.0038,0;6.0668,-3.5152,0;6.0683,-2.5152,0;0,2.0104,0;-2.5966,-1.505,0;-1.7328,-.0038,0;2.601,1.495,0;-.8646,-1.5025,0;1.7328,-.0038,0;6.0697,-1.5152,0;-2.5916,-5.0154,0;-3.8928,-4.2704,0;-1.2925,-4.2667,0;3.0268,-1.255,0;4.3302,.995,0;-3.8961,-2.7659,0;-1.2936,-2.7621,0;4.3281,-2.0101,0;5.6326,.2418,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5668,-3.516,0;5.5668,-3.5145,0;6.0661,-4.0152,0;6.5683,-2.516,0;5.5683,-2.5145,0;-3.03,-1.2556,0;-2.1662,.2456,0;

Duplicates CHEMBL5189872

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189872.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189872.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189872.sdf

Formula	C₂₁H₁₉N₃O₄
MW	377.4
InChIKey	AADHUUUFMUHCRR-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	-73.00567
PM7_Total_Energy_ev	-4574.94149
PM7_Electronic_Energy_ev	-33278.29049
PM7_Dipole_Debye	8.27124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	408.75
PM7_COSMO_Volue_cubic_ang	436.29
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	2.811145022297216
OPENEYE_Name	[5-(phenylcarbamoylamino)-3-pyridyl] 4-ethoxybenzoate
SMILES	c1ccc(cc1)NC(=O)Nc2cc(cnc2)OC(=O)c3ccc(cc3)OCC
Canonical_SMILES	CCOc1ccc(cc1)C(=O)Oc1cncc(c1)NC(=O)Nc1ccccc1
InChI	1/C21H19N3O4/c1-2-27-18-10-8-15(9-11-18)20(25)28-19-12-17(13-22-14-19)24-21(26)23-16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H2,23,24,26)/f/h23-24H
InChI_3D	1S/C21H19N3O4/c1-2-27-18-10-8-15(9-11-18)20(25)28-19-12-17(13-22-14-19)24-21(26)23-16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H2,23,24,26)
AuxInfo	1/1/N:20,21,1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,16,17,18,19,22,23,24,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;s4d5;d6s7;d10s11;s8d9;s10d12;s13;;;s20;d11s12;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:-2.5923,-4.5154,0;-3.4605,-4.0192,0;-1.7255,-4.0167,0;3.4605,-1.0063,0;4.3302,.495,0;-3.462,-3.014,0;-1.727,-3.0115,0;4.3303,-1.5102,0;5.2,-.0089,0;;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;-2.5952,-2.505,0;-.8675,.4975,0;5.2044,-1.014,0;.8675,.4975,0;2.5995,.495,0;-1.7313,-1.0038,0;6.0668,-3.5152,0;6.0683,-2.5152,0;0,2.0104,0;-2.5966,-1.505,0;-1.7328,-.0038,0;2.601,1.495,0;-.8646,-1.5025,0;1.7328,-.0038,0;6.0697,-1.5152,0;-2.5916,-5.0154,0;-3.8928,-4.2704,0;-1.2925,-4.2667,0;3.0268,-1.255,0;4.3302,.995,0;-3.8961,-2.7659,0;-1.2936,-2.7621,0;4.3281,-2.0101,0;5.6326,.2418,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5668,-3.516,0;5.5668,-3.5145,0;6.0661,-4.0152,0;6.5683,-2.516,0;5.5683,-2.5145,0;-3.03,-1.2556,0;-2.1662,.2456,0;
Duplicates	CHEMBL5189872
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189872.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189872.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189872.sdf