CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110123_s0_p7 (10916)

Formula C₁₈H₂₂N₅O₂

MW 340.4

InChIKey PSTKHBSTRDODOT-CVDPMISLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

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 2.43

logP 3.204

PSA 102.88

MR 106.892

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.34142

PM7_Total_Energy_ev -4023.65553

PM7_Electronic_Energy_ev -31431.75902

PM7_Dipole_Debye 5.60825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.631

PM7_LUMO_Energy_ev -4.412

PM7_COSMO_Area_square_ang 368.9

PM7_COSMO_Volue_cubic_ang 405.87

PM7_Electron_Affinity_ev 4.412

PM7_Ionization_Energy_ev 11.631

PM7_Energy_Gap_ev 7.219

PM7_Global_Hardness_ev 3.6095

PM7_Global_Softness_ev 0.2770466823659787

PM7_Chemical_Potential_ev -8.0215

PM7_Electronigativity_ev 8.0215

PM7_Back_Donation_Energy_ev -0.902375

PM7_Electrophilicity_ev 8.913209897492727

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

SMILES c1ccc(cc1)C2=Nc3c(cc([nH+]c3N)NC(=O)OCC)NC2CC

Canonical_SMILES CCOC(=O)Nc1cc2N[C@@H](CC)C(=Nc2c([nH+]1)N)c1ccccc1

InChI 1/C18H21N5O2/c1-3-12-15(11-8-6-5-7-9-11)23-16-13(20-12)10-14(21-17(16)19)22-18(24)25-4-2/h5-10,12,20H,3-4H2,1-2H3,(H3,19,21,22,24)/p+1/fC18H22N5O2/h21-22H,19H2/q+1

InChI_3D 1S/C18H21N5O2/c1-3-12-15(11-8-6-5-7-9-11)23-16-13(20-12)10-14(21-17(16)19)22-18(24)25-4-2/h5-10,12,20H,3-4H2,1-2H3,(H3,19,21,22,24)/p+1/t12-/m0/s1

AuxInfo 1/1/N:15,16,17,18,1,2,3,4,5,6,7,14,9,10,12,8,11,13,22,21,19,23,20,24,25/E:(6,7)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;s7;;s12;;;s14s15;s16;d10s11;s8d12;s9s14;s11;s10s13;d13;s13s18;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;s22;s23;s19;/rC:2.6082,-2.5112,0;1.7435,-3.0136,0;2.6112,-1.5112,0;.8731,-2.5109,0;1.7408,-1.0085,0;-2.6056,.5056,0;.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;;.6842,1.8793,0;-5.2171,3.9928,0;.3421,.9397,0;-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;3.0412,-2.7613,0;1.7442,-3.5136,0;3.0446,-1.2619,0;.4408,-2.7622,0;1.7423,-.5085,0;-2.6056,1.0056,0;.4925,-.0865,0;1.154,1.7083,0;.2143,2.0504,0;.8552,2.3492,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;.8119,.7686,0;-.1277,1.1107,0;-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 CHEMBL110123_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110123_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110123_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110123_s0_p7.sdf

Formula	C₁₈H₂₂N₅O₂
MW	340.4
InChIKey	PSTKHBSTRDODOT-CVDPMISLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
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	2.43
logP	3.204
PSA	102.88
MR	106.892
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.34142
PM7_Total_Energy_ev	-4023.65553
PM7_Electronic_Energy_ev	-31431.75902
PM7_Dipole_Debye	5.60825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.631
PM7_LUMO_Energy_ev	-4.412
PM7_COSMO_Area_square_ang	368.9
PM7_COSMO_Volue_cubic_ang	405.87
PM7_Electron_Affinity_ev	4.412
PM7_Ionization_Energy_ev	11.631
PM7_Energy_Gap_ev	7.219
PM7_Global_Hardness_ev	3.6095
PM7_Global_Softness_ev	0.2770466823659787
PM7_Chemical_Potential_ev	-8.0215
PM7_Electronigativity_ev	8.0215
PM7_Back_Donation_Energy_ev	-0.902375
PM7_Electrophilicity_ev	8.913209897492727
OPENEYE_Name	ethyl ~{N}-[(2~{S})-5-amino-2-ethyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-6-ium-7-yl]carbamate
SMILES	c1ccc(cc1)C2=Nc3c(cc([nH+]c3N)NC(=O)OCC)NC2CC
Canonical_SMILES	CCOC(=O)Nc1cc2N[C@@H](CC)C(=Nc2c([nH+]1)N)c1ccccc1
InChI	1/C18H21N5O2/c1-3-12-15(11-8-6-5-7-9-11)23-16-13(20-12)10-14(21-17(16)19)22-18(24)25-4-2/h5-10,12,20H,3-4H2,1-2H3,(H3,19,21,22,24)/p+1/fC18H22N5O2/h21-22H,19H2/q+1
InChI_3D	1S/C18H21N5O2/c1-3-12-15(11-8-6-5-7-9-11)23-16-13(20-12)10-14(21-17(16)19)22-18(24)25-4-2/h5-10,12,20H,3-4H2,1-2H3,(H3,19,21,22,24)/p+1/t12-/m0/s1
AuxInfo	1/1/N:15,16,17,18,1,2,3,4,5,6,7,14,9,10,12,8,11,13,22,21,19,23,20,24,25/E:(6,7)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;s7;;s12;;;s14s15;s16;d10s11;s8d12;s9s14;s11;s10s13;d13;s13s18;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;s22;s23;s19;/rC:2.6082,-2.5112,0;1.7435,-3.0136,0;2.6112,-1.5112,0;.8731,-2.5109,0;1.7408,-1.0085,0;-2.6056,.5056,0;.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;;.6842,1.8793,0;-5.2171,3.9928,0;.3421,.9397,0;-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;3.0412,-2.7613,0;1.7442,-3.5136,0;3.0446,-1.2619,0;.4408,-2.7622,0;1.7423,-.5085,0;-2.6056,1.0056,0;.4925,-.0865,0;1.154,1.7083,0;.2143,2.0504,0;.8552,2.3492,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;.8119,.7686,0;-.1277,1.1107,0;-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	CHEMBL110123_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110123_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110123_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110123_s0_p7.sdf