CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107832_p7_t0 (8378)

Formula C₂₀H₂₀N₅O₂

MW 362.41

InChIKey JKAYWEXACKGUEA-YSJXYESXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.5786

PSA 102.88

MR 114.785

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.72413

PM7_Total_Energy_ev -4241.8062

PM7_Electronic_Energy_ev -32832.63981

PM7_Dipole_Debye 9.3548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.881

PM7_LUMO_Energy_ev -4.441

PM7_COSMO_Area_square_ang 382.7

PM7_COSMO_Volue_cubic_ang 417.98

PM7_Electron_Affinity_ev 4.441

PM7_Ionization_Energy_ev 10.881

PM7_Energy_Gap_ev 6.44

PM7_Global_Hardness_ev 3.22

PM7_Global_Softness_ev 0.3105590062111801

PM7_Chemical_Potential_ev -7.661

PM7_Electronigativity_ev 7.661

PM7_Back_Donation_Energy_ev -0.805

PM7_Electrophilicity_ev 9.11349704968944

OPENEYE_Name ethyl ~{N}-[5-amino-3-(2-naphthyl)-1,2-dihydropyrido[3,4-b]pyrazin-6-ium-7-yl]carbamate

SMILES c1ccc2cc(ccc2c1)C3=Nc4c(cc([nH+]c4N)NC(=O)OCC)NC3

Canonical_SMILES CCOC(=O)Nc1cc2NCC(=Nc2c([nH+]1)N)c1ccc2c(c1)cccc2

InChI 1/C20H19N5O2/c1-2-27-20(26)25-17-10-15-18(19(21)24-17)23-16(11-22-15)14-8-7-12-5-3-4-6-13(12)9-14/h3-10,22H,2,11H2,1H3,(H3,21,24,25,26)/p+1/fC20H20N5O2/h24-25H,21H2/q+1

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

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,18,9,10,11,13,16,14,12,15,17,24,23,22,21,25,26,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;s6d7;;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;s21;/rC:3.4759,-4.011,0;2.6048,-4.5135,0;3.4735,-3.0105,0;1.7312,-4.0155,0;2.607,-1.5063,0;1.7378,-1.0022,0;.8661,-2.5135,0;-2.6056,.5056,0;2.6079,-2.5063,0;1.7374,-3.0099,0;.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;3.9092,-4.2606,0;2.606,-5.0135,0;3.9066,-2.7608,0;1.2981,-4.2653,0;3.0402,-1.2565,0;1.738,-.5022,0;.4337,-2.7645,0;-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;-3.9062,-1.2585,0;

Duplicates CHEMBL107832_p7_t0;CHEMBL1998928_m1_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107832_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107832_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107832_p7_t0.sdf

Formula	C₂₀H₂₀N₅O₂
MW	362.41
InChIKey	JKAYWEXACKGUEA-YSJXYESXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.5786
PSA	102.88
MR	114.785
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.72413
PM7_Total_Energy_ev	-4241.8062
PM7_Electronic_Energy_ev	-32832.63981
PM7_Dipole_Debye	9.3548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.881
PM7_LUMO_Energy_ev	-4.441
PM7_COSMO_Area_square_ang	382.7
PM7_COSMO_Volue_cubic_ang	417.98
PM7_Electron_Affinity_ev	4.441
PM7_Ionization_Energy_ev	10.881
PM7_Energy_Gap_ev	6.44
PM7_Global_Hardness_ev	3.22
PM7_Global_Softness_ev	0.3105590062111801
PM7_Chemical_Potential_ev	-7.661
PM7_Electronigativity_ev	7.661
PM7_Back_Donation_Energy_ev	-0.805
PM7_Electrophilicity_ev	9.11349704968944
OPENEYE_Name	ethyl ~{N}-[5-amino-3-(2-naphthyl)-1,2-dihydropyrido[3,4-b]pyrazin-6-ium-7-yl]carbamate
SMILES	c1ccc2cc(ccc2c1)C3=Nc4c(cc([nH+]c4N)NC(=O)OCC)NC3
Canonical_SMILES	CCOC(=O)Nc1cc2NCC(=Nc2c([nH+]1)N)c1ccc2c(c1)cccc2
InChI	1/C20H19N5O2/c1-2-27-20(26)25-17-10-15-18(19(21)24-17)23-16(11-22-15)14-8-7-12-5-3-4-6-13(12)9-14/h3-10,22H,2,11H2,1H3,(H3,21,24,25,26)/p+1/fC20H20N5O2/h24-25H,21H2/q+1
InChI_3D	1S/C20H19N5O2/c1-2-27-20(26)25-17-10-15-18(19(21)24-17)23-16(11-22-15)14-8-7-12-5-3-4-6-13(12)9-14/h3-10,22H,2,11H2,1H3,(H3,21,24,25,26)/p+1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,18,9,10,11,13,16,14,12,15,17,24,23,22,21,25,26,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;s6d7;;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;s21;/rC:3.4759,-4.011,0;2.6048,-4.5135,0;3.4735,-3.0105,0;1.7312,-4.0155,0;2.607,-1.5063,0;1.7378,-1.0022,0;.8661,-2.5135,0;-2.6056,.5056,0;2.6079,-2.5063,0;1.7374,-3.0099,0;.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;3.9092,-4.2606,0;2.606,-5.0135,0;3.9066,-2.7608,0;1.2981,-4.2653,0;3.0402,-1.2565,0;1.738,-.5022,0;.4337,-2.7645,0;-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;-3.9062,-1.2585,0;
Duplicates	CHEMBL107832_p7_t0;CHEMBL1998928_m1_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107832_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107832_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107832_p7_t0.sdf