CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198341 (2541261)

Formula C₁₆H₁₈N₄O₃

MW 314.34

InChIKey NCWZPHNGOJNMHY-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 2.0978

PSA 86.11

MR 84.7782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.36859

PM7_Total_Energy_ev -3838.90987

PM7_Electronic_Energy_ev -27830.86181

PM7_Dipole_Debye 2.96044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 337.95

PM7_COSMO_Volue_cubic_ang 366.2

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 3.150834478773872

OPENEYE_Name isopropyl 2-acetamido-5,6-dihydropyrimido[5,4-g]indolizine-8-carboxylate

SMILES c1cc(n2c1-c3c(cnc(n3)NC(=O)C)CC2)C(=O)OC(C)C

Canonical_SMILES CC(=O)Nc1ncc2c(n1)c1ccc(n1CC2)C(=O)OC(C)C

InChI 1/C16H18N4O3/c1-9(2)23-15(22)13-5-4-12-14-11(6-7-20(12)13)8-17-16(19-14)18-10(3)21/h4-5,8-9H,6-7H2,1-3H3,(H,17,18,19,21)/f/h18H

InChI_3D 1S/C16H18N4O3/c1-9(2)23-15(22)13-5-4-12-14-11(6-7-20(12)13)8-17-16(19-14)18-10(3)21/h4-5,8-9H,6-7H2,1-3H3,(H,17,18,19,21)

AuxInfo 1/1/N:14,15,13,1,2,11,12,3,16,10,4,6,7,5,9,8,17,20,18,19,22,21,23/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;;s4;s11;s10;;;s14s15;s3d8;d5s8;s6s7s12;s8s10;d9;d10;s9s16;s1;s2;s3;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s20;/rC:2.814,2.4976,0;3.817,2.5999,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;4.224,1.6775,0;0,1.0056,0;5.9345,1.308,0;-1.732,1.0006,0;2.6038,-.4989,0;3.4748,.0022,0;-2.5995,1.4981,0;7.3724,.8603,0;7.7947,2.8152,0;7.5836,1.8378,0;;.8679,1.5134,0;3.4726,1.0054,0;-.8675,1.5031,0;6.2404,.3559,0;-1.7292,.0006,0;6.6061,2.0489,0;2.4806,2.8702,0;4.0684,3.0321,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;-2.8483,1.0643,0;-2.3508,1.9318,0;-3.0332,1.7468,0;7.8612,.7547,0;6.8837,.9659,0;7.2669,.3716,0;7.306,2.9208,0;8.2835,2.7096,0;7.9003,3.3039,0;8.0723,1.7322,0;-.8689,2.0031,0;

Duplicates CHEMBL5198341

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198341.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198341.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198341.sdf

Formula	C₁₆H₁₈N₄O₃
MW	314.34
InChIKey	NCWZPHNGOJNMHY-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	2.0978
PSA	86.11
MR	84.7782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.36859
PM7_Total_Energy_ev	-3838.90987
PM7_Electronic_Energy_ev	-27830.86181
PM7_Dipole_Debye	2.96044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	337.95
PM7_COSMO_Volue_cubic_ang	366.2
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	3.150834478773872
OPENEYE_Name	isopropyl 2-acetamido-5,6-dihydropyrimido[5,4-g]indolizine-8-carboxylate
SMILES	c1cc(n2c1-c3c(cnc(n3)NC(=O)C)CC2)C(=O)OC(C)C
Canonical_SMILES	CC(=O)Nc1ncc2c(n1)c1ccc(n1CC2)C(=O)OC(C)C
InChI	1/C16H18N4O3/c1-9(2)23-15(22)13-5-4-12-14-11(6-7-20(12)13)8-17-16(19-14)18-10(3)21/h4-5,8-9H,6-7H2,1-3H3,(H,17,18,19,21)/f/h18H
InChI_3D	1S/C16H18N4O3/c1-9(2)23-15(22)13-5-4-12-14-11(6-7-20(12)13)8-17-16(19-14)18-10(3)21/h4-5,8-9H,6-7H2,1-3H3,(H,17,18,19,21)
AuxInfo	1/1/N:14,15,13,1,2,11,12,3,16,10,4,6,7,5,9,8,17,20,18,19,22,21,23/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;;s4;s11;s10;;;s14s15;s3d8;d5s8;s6s7s12;s8s10;d9;d10;s9s16;s1;s2;s3;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s20;/rC:2.814,2.4976,0;3.817,2.5999,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;4.224,1.6775,0;0,1.0056,0;5.9345,1.308,0;-1.732,1.0006,0;2.6038,-.4989,0;3.4748,.0022,0;-2.5995,1.4981,0;7.3724,.8603,0;7.7947,2.8152,0;7.5836,1.8378,0;;.8679,1.5134,0;3.4726,1.0054,0;-.8675,1.5031,0;6.2404,.3559,0;-1.7292,.0006,0;6.6061,2.0489,0;2.4806,2.8702,0;4.0684,3.0321,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;-2.8483,1.0643,0;-2.3508,1.9318,0;-3.0332,1.7468,0;7.8612,.7547,0;6.8837,.9659,0;7.2669,.3716,0;7.306,2.9208,0;8.2835,2.7096,0;7.9003,3.3039,0;8.0723,1.7322,0;-.8689,2.0031,0;
Duplicates	CHEMBL5198341
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198341.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198341.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198341.sdf