CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108572_p0_t0 (9187)

Formula C₂₀H₁₉N₅O₂

MW 361.4

InChIKey RLVGQJXBQBYMBI-COFVRBSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 4.1595

PSA 101.63

MR 113.89

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.50392

PM7_Total_Energy_ev -4234.20829

PM7_Electronic_Energy_ev -32914.96372

PM7_Dipole_Debye 4.93072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 378.81

PM7_COSMO_Volue_cubic_ang 418.18

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 2.8533168

OPENEYE_Name ethyl ~{N}-[5-amino-3-(1-naphthyl)-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate

SMILES c1ccc2c(c1)cccc2C3=Nc4c(cc(nc4N)NC(=O)OCC)NC3

Canonical_SMILES CCOC(=O)Nc1cc2NCC(=Nc2c(n1)N)c1cccc2c1cccc2

InChI 1/C20H19N5O2/c1-2-27-20(26)25-17-10-15-18(19(21)24-17)23-16(11-22-15)14-9-5-7-12-6-3-4-8-13(12)14/h3-10,22H,2,11H2,1H3,(H3,21,24,25,26)/f/h25H,21H2

InChI_3D 1S/C20H19N5O2/c1-2-27-20(26)25-17-10-15-18(19(21)24-17)23-16(11-22-15)14-9-5-7-12-6-3-4-8-13(12)14/h3-10,22H,2,11H2,1H3,(H3,21,24,25,26)

AuxInfo 1/1/N:19,20,1,2,3,4,6,5,7,8,18,9,10,11,13,16,14,12,15,17,24,23,22,21,25,26,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s6;d5s9;d7s10;;d8s12;s8;d12;s11;;s16;;s19;d14s15;s12d16;s13s18;s15;s14s17;d17;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s19;s20;s20;s23;s24;s24;s25;/rC:.8681,-4.5147,0;-.0015,-4.0094,0;2.6119,-1.5092,0;1.7345,-4.0144,0;-.0045,-3.0039,0;2.6076,-2.5141,0;1.7417,-1.0051,0;-2.6056,.5056,0;1.7408,-3.0128,0;.8706,-2.5086,0;.8673,-1.5058,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-4.3439,1.4953,0;;-5.2171,3.9928,0;-5.2142,2.9928,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-.8723,.5045,0;-2.6059,-2.5057,0;-4.341,.4953,0;-3.4793,1.9978,0;-5.2113,1.9928,0;.8674,-5.0147,0;-.4345,-4.2595,0;3.0457,-1.2605,0;2.1667,-4.2658,0;-.4368,-2.7527,0;3.0399,-2.7653,0;1.743,-.5051,0;-2.6056,1.0056,0;.171,.4698,0;.4925,-.0865,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;-4.7142,2.9942,0;-5.7142,2.9913,0;-.8736,1.0045,0;-2.173,-2.7558,0;-3.039,-2.7556,0;-4.7733,.244,0;

Duplicates CHEMBL108572_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108572_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108572_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108572_p0_t0.sdf

Formula	C₂₀H₁₉N₅O₂
MW	361.4
InChIKey	RLVGQJXBQBYMBI-COFVRBSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	4.1595
PSA	101.63
MR	113.89
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.50392
PM7_Total_Energy_ev	-4234.20829
PM7_Electronic_Energy_ev	-32914.96372
PM7_Dipole_Debye	4.93072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	378.81
PM7_COSMO_Volue_cubic_ang	418.18
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	2.8533168
OPENEYE_Name	ethyl ~{N}-[5-amino-3-(1-naphthyl)-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
SMILES	c1ccc2c(c1)cccc2C3=Nc4c(cc(nc4N)NC(=O)OCC)NC3
Canonical_SMILES	CCOC(=O)Nc1cc2NCC(=Nc2c(n1)N)c1cccc2c1cccc2
InChI	1/C20H19N5O2/c1-2-27-20(26)25-17-10-15-18(19(21)24-17)23-16(11-22-15)14-9-5-7-12-6-3-4-8-13(12)14/h3-10,22H,2,11H2,1H3,(H3,21,24,25,26)/f/h25H,21H2
InChI_3D	1S/C20H19N5O2/c1-2-27-20(26)25-17-10-15-18(19(21)24-17)23-16(11-22-15)14-9-5-7-12-6-3-4-8-13(12)14/h3-10,22H,2,11H2,1H3,(H3,21,24,25,26)
AuxInfo	1/1/N:19,20,1,2,3,4,6,5,7,8,18,9,10,11,13,16,14,12,15,17,24,23,22,21,25,26,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s6;d5s9;d7s10;;d8s12;s8;d12;s11;;s16;;s19;d14s15;s12d16;s13s18;s15;s14s17;d17;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s19;s20;s20;s23;s24;s24;s25;/rC:.8681,-4.5147,0;-.0015,-4.0094,0;2.6119,-1.5092,0;1.7345,-4.0144,0;-.0045,-3.0039,0;2.6076,-2.5141,0;1.7417,-1.0051,0;-2.6056,.5056,0;1.7408,-3.0128,0;.8706,-2.5086,0;.8673,-1.5058,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-4.3439,1.4953,0;;-5.2171,3.9928,0;-5.2142,2.9928,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-.8723,.5045,0;-2.6059,-2.5057,0;-4.341,.4953,0;-3.4793,1.9978,0;-5.2113,1.9928,0;.8674,-5.0147,0;-.4345,-4.2595,0;3.0457,-1.2605,0;2.1667,-4.2658,0;-.4368,-2.7527,0;3.0399,-2.7653,0;1.743,-.5051,0;-2.6056,1.0056,0;.171,.4698,0;.4925,-.0865,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;-4.7142,2.9942,0;-5.7142,2.9913,0;-.8736,1.0045,0;-2.173,-2.7558,0;-3.039,-2.7556,0;-4.7733,.244,0;
Duplicates	CHEMBL108572_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108572_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108572_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108572_p0_t0.sdf