CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106002_s0_p7 (6286)

Formula C₁₈H₂₂N₅O₃

MW 356.4

InChIKey BLXWXLHNURPYOD-QMWKQXHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.8225

PSA 112.11

MR 108.578

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.19879

PM7_Total_Energy_ev -4318.6967

PM7_Electronic_Energy_ev -33196.42432

PM7_Dipole_Debye 7.59373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.172

PM7_LUMO_Energy_ev -4.362

PM7_COSMO_Area_square_ang 380.82

PM7_COSMO_Volue_cubic_ang 415.23

PM7_Electron_Affinity_ev 4.362

PM7_Ionization_Energy_ev 11.172

PM7_Energy_Gap_ev 6.81

PM7_Global_Hardness_ev 3.405

PM7_Global_Softness_ev 0.2936857562408223

PM7_Chemical_Potential_ev -7.767

PM7_Electronigativity_ev 7.767

PM7_Back_Donation_Energy_ev -0.85125

PM7_Electrophilicity_ev 8.8584859030837

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

SMILES c1cc(ccc1C2=Nc3c(cc([nH+]c3N)NC(=O)OCC)NC2C)OC

Canonical_SMILES CCOC(=O)Nc1cc2N[C@@H](C)C(=Nc2c([nH+]1)N)c1ccc(cc1)OC

InChI 1/C18H21N5O3/c1-4-26-18(24)22-14-9-13-16(17(19)21-14)23-15(10(2)20-13)11-5-7-12(25-3)8-6-11/h5-10,20H,4H2,1-3H3,(H3,19,21,22,24)/p+1/fC18H22N5O3/h21-22H,19H2/q+1

InChI_3D 1S/C18H21N5O3/c1-4-26-18(24)22-14-9-13-16(17(19)21-14)23-15(10(2)20-13)11-5-7-12(25-3)8-6-11/h5-10,20H,4H2,1-3H3,(H3,19,21,22,24)/p+1/t10-/m0/s1

AuxInfo 1/1/N:16,15,17,18,1,2,3,4,5,14,6,9,8,10,12,7,11,13,22,21,19,23,20,24,25,26/E:(5,6)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;s6;;s12;s14;;;s16;d10s11;s7d12;s8s14;s11;s10s13;d13;s9s17;s13s18;s1;s2;s3;s4;s5;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s22;s22;s23;s19;/rC:.8642,-2.5058,0;1.7319,-1.0034,0;1.7347,-3.0085,0;2.6024,-1.5061,0;-2.6056,.5056,0;.8673,-1.5058,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;2.6082,-2.5112,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-4.3439,1.4953,0;;.5987,1.6444,0;-5.2171,3.9928,0;3.4741,-4.0113,0;-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;3.4742,-3.0113,0;-5.2113,1.9928,0;.4308,-2.7551,0;1.7313,-.5034,0;1.7332,-3.5085,0;3.0347,-1.2549,0;-2.6056,1.0056,0;.4925,-.0865,0;.1288,1.8155,0;1.0685,1.4734,0;.7697,2.1143,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;2.9741,-4.0112,0;3.9741,-4.0114,0;3.474,-4.5113,0;-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 CHEMBL106002_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106002_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106002_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106002_s0_p7.sdf

Formula	C₁₈H₂₂N₅O₃
MW	356.4
InChIKey	BLXWXLHNURPYOD-QMWKQXHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.8225
PSA	112.11
MR	108.578
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.19879
PM7_Total_Energy_ev	-4318.6967
PM7_Electronic_Energy_ev	-33196.42432
PM7_Dipole_Debye	7.59373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.172
PM7_LUMO_Energy_ev	-4.362
PM7_COSMO_Area_square_ang	380.82
PM7_COSMO_Volue_cubic_ang	415.23
PM7_Electron_Affinity_ev	4.362
PM7_Ionization_Energy_ev	11.172
PM7_Energy_Gap_ev	6.81
PM7_Global_Hardness_ev	3.405
PM7_Global_Softness_ev	0.2936857562408223
PM7_Chemical_Potential_ev	-7.767
PM7_Electronigativity_ev	7.767
PM7_Back_Donation_Energy_ev	-0.85125
PM7_Electrophilicity_ev	8.8584859030837
OPENEYE_Name	ethyl ~{N}-[(2~{S})-5-amino-3-(4-methoxyphenyl)-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-6-ium-7-yl]carbamate
SMILES	c1cc(ccc1C2=Nc3c(cc([nH+]c3N)NC(=O)OCC)NC2C)OC
Canonical_SMILES	CCOC(=O)Nc1cc2N[C@@H](C)C(=Nc2c([nH+]1)N)c1ccc(cc1)OC
InChI	1/C18H21N5O3/c1-4-26-18(24)22-14-9-13-16(17(19)21-14)23-15(10(2)20-13)11-5-7-12(25-3)8-6-11/h5-10,20H,4H2,1-3H3,(H3,19,21,22,24)/p+1/fC18H22N5O3/h21-22H,19H2/q+1
InChI_3D	1S/C18H21N5O3/c1-4-26-18(24)22-14-9-13-16(17(19)21-14)23-15(10(2)20-13)11-5-7-12(25-3)8-6-11/h5-10,20H,4H2,1-3H3,(H3,19,21,22,24)/p+1/t10-/m0/s1
AuxInfo	1/1/N:16,15,17,18,1,2,3,4,5,14,6,9,8,10,12,7,11,13,22,21,19,23,20,24,25,26/E:(5,6)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;s6;;s12;s14;;;s16;d10s11;s7d12;s8s14;s11;s10s13;d13;s9s17;s13s18;s1;s2;s3;s4;s5;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s22;s22;s23;s19;/rC:.8642,-2.5058,0;1.7319,-1.0034,0;1.7347,-3.0085,0;2.6024,-1.5061,0;-2.6056,.5056,0;.8673,-1.5058,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;2.6082,-2.5112,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-4.3439,1.4953,0;;.5987,1.6444,0;-5.2171,3.9928,0;3.4741,-4.0113,0;-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;3.4742,-3.0113,0;-5.2113,1.9928,0;.4308,-2.7551,0;1.7313,-.5034,0;1.7332,-3.5085,0;3.0347,-1.2549,0;-2.6056,1.0056,0;.4925,-.0865,0;.1288,1.8155,0;1.0685,1.4734,0;.7697,2.1143,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;2.9741,-4.0112,0;3.9741,-4.0114,0;3.474,-4.5113,0;-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	CHEMBL106002_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106002_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106002_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106002_s0_p7.sdf