CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108420_s0_p7 (9003)

Formula C₁₅H₂₄N₅O₂

MW 306.39

InChIKey XPNALDUVIKVUPR-XVZXRMNWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 4

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 1.86

logP 2.9558

PSA 102.88

MR 96.8265

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.68595

PM7_Total_Energy_ev -3683.03285

PM7_Electronic_Energy_ev -27669.74916

PM7_Dipole_Debye 2.60812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.97

PM7_LUMO_Energy_ev -4.418

PM7_COSMO_Area_square_ang 353.3

PM7_COSMO_Volue_cubic_ang 375.62

PM7_Electron_Affinity_ev 4.418

PM7_Ionization_Energy_ev 11.97

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -8.194

PM7_Electronigativity_ev 8.194

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 8.890576800847457

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

SMILES c1c2c(c([nH+]c1NC(=O)OCC)N)N=C(C(N2)CCCC)C

Canonical_SMILES CCCC[C@H]1Nc2cc(NC(=O)OCC)[nH+]c(c2N=C1C)N

InChI 1/C15H23N5O2/c1-4-6-7-10-9(3)17-13-11(18-10)8-12(19-14(13)16)20-15(21)22-5-2/h8,10,18H,4-7H2,1-3H3,(H3,16,19,20,21)/p+1/fC15H24N5O2/h19-20H,16H2/q+1

InChI_3D 1S/C15H23N5O2/c1-4-6-7-10-9(3)17-13-11(18-10)8-12(19-14(13)16)20-15(21)22-5-2/h8,10,18H,4-7H2,1-3H3,(H3,16,19,20,21)/p+1/t10-/m1/s1

AuxInfo 1/1/N:10,11,9,13,15,14,12,1,6,8,3,4,2,5,7,19,17,18,16,20,21,22/F:m/rA:46cCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;;;s6;s6;;;s8;s10;s12s13;s11;d4s5;s2d6;s3s8;s5;s4s7;d7;s7s15;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s20;s16;/rC:-2.6056,.5056,0;-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;;.8673,-1.5058,0;2.8201,1.8999,0;-5.2171,3.9928,0;.5987,1.6444,0;1.8804,2.242,0;.9407,2.5841,0;-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;-2.6056,1.0056,0;.4925,-.0865,0;.6172,-1.9388,0;1.1173,-1.0728,0;1.3003,-1.7559,0;2.9911,2.3697,0;2.649,1.4301,0;3.2899,1.7289,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;.1288,1.8155,0;1.0685,1.4734,0;1.7094,1.7722,0;2.0515,2.7118,0;1.1118,3.0539,0;.4709,2.7551,0;-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 CHEMBL108420_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108420_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108420_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108420_s0_p7.sdf

Formula	C₁₅H₂₄N₅O₂
MW	306.39
InChIKey	XPNALDUVIKVUPR-XVZXRMNWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	4
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	1.86
logP	2.9558
PSA	102.88
MR	96.8265
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.68595
PM7_Total_Energy_ev	-3683.03285
PM7_Electronic_Energy_ev	-27669.74916
PM7_Dipole_Debye	2.60812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.97
PM7_LUMO_Energy_ev	-4.418
PM7_COSMO_Area_square_ang	353.3
PM7_COSMO_Volue_cubic_ang	375.62
PM7_Electron_Affinity_ev	4.418
PM7_Ionization_Energy_ev	11.97
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-8.194
PM7_Electronigativity_ev	8.194
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	8.890576800847457
OPENEYE_Name	ethyl ~{N}-[(2~{R})-5-amino-2-butyl-3-methyl-1,2-dihydropyrido[3,4-b]pyrazin-6-ium-7-yl]carbamate
SMILES	c1c2c(c([nH+]c1NC(=O)OCC)N)N=C(C(N2)CCCC)C
Canonical_SMILES	CCCC[C@H]1Nc2cc(NC(=O)OCC)[nH+]c(c2N=C1C)N
InChI	1/C15H23N5O2/c1-4-6-7-10-9(3)17-13-11(18-10)8-12(19-14(13)16)20-15(21)22-5-2/h8,10,18H,4-7H2,1-3H3,(H3,16,19,20,21)/p+1/fC15H24N5O2/h19-20H,16H2/q+1
InChI_3D	1S/C15H23N5O2/c1-4-6-7-10-9(3)17-13-11(18-10)8-12(19-14(13)16)20-15(21)22-5-2/h8,10,18H,4-7H2,1-3H3,(H3,16,19,20,21)/p+1/t10-/m1/s1
AuxInfo	1/1/N:10,11,9,13,15,14,12,1,6,8,3,4,2,5,7,19,17,18,16,20,21,22/F:m/rA:46cCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;;;s6;s6;;;s8;s10;s12s13;s11;d4s5;s2d6;s3s8;s5;s4s7;d7;s7s15;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s20;s16;/rC:-2.6056,.5056,0;-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;;.8673,-1.5058,0;2.8201,1.8999,0;-5.2171,3.9928,0;.5987,1.6444,0;1.8804,2.242,0;.9407,2.5841,0;-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;-2.6056,1.0056,0;.4925,-.0865,0;.6172,-1.9388,0;1.1173,-1.0728,0;1.3003,-1.7559,0;2.9911,2.3697,0;2.649,1.4301,0;3.2899,1.7289,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;.1288,1.8155,0;1.0685,1.4734,0;1.7094,1.7722,0;2.0515,2.7118,0;1.1118,3.0539,0;.4709,2.7551,0;-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	CHEMBL108420_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108420_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108420_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108420_s0_p7.sdf