CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102126_p7 (2291)

Formula C₉H₁₀N₃

MW 160.2

InChIKey BURICQOPQKPYBQ-YKVOBFKUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.5207

PSA 53.05

MR 49.8031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.20431

PM7_Total_Energy_ev -1792.5862

PM7_Electronic_Energy_ev -10015.33746

PM7_Dipole_Debye 4.20615

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.433

PM7_LUMO_Energy_ev -5.359

PM7_COSMO_Area_square_ang 191.16

PM7_COSMO_Volue_cubic_ang 192.08

PM7_Electron_Affinity_ev 5.359

PM7_Ionization_Energy_ev 13.433

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -9.396

PM7_Electronigativity_ev 9.396

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 10.934458261084965

OPENEYE_Name 7-methyl-1,8-naphthyridin-1-ium-4-amine

SMILES c1cc(nc2c1c(cc[nH+]2)N)C

Canonical_SMILES Cc1ccc2c(n1)[nH+]ccc2N

InChI 1/C9H9N3/c1-6-2-3-7-8(10)4-5-11-9(7)12-6/h2-5H,1H3,(H2,10,11,12)/p+1/fC9H10N3/h11H,10H2/q+1

InChI_3D 1S/C9H9N3/c1-6-2-3-7-8(10)4-5-11-9(7)12-6/h2-5H,1H3,(H2,10,11,12)/p+1

AuxInfo 1/1/N:9,2,1,3,4,7,5,6,8,12,10,11/F:m/rA:22nCCCCCCCCCN+NNHHHHHHHHHH/rB:d1;;d3;s1;s3d5;s2;s5;s7;s4d8;d7s8;s6;s1;s2;s3;s4;s9;s9;s9;s12;s12;s10;/rC:.8707,-.4993,0;;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;0,1.0089,0;1.7414,1.0089,0;-.8675,1.5063,0;2.6125,1.5125,0;.8707,1.5185,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;3.9191,1.2491,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;3.0299,-1.7577,0;2.1639,-1.7529,0;2.614,2.0125,0;

Duplicates CHEMBL102126_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102126_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102126_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102126_p7.sdf

Formula	C₉H₁₀N₃
MW	160.2
InChIKey	BURICQOPQKPYBQ-YKVOBFKUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.5207
PSA	53.05
MR	49.8031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.20431
PM7_Total_Energy_ev	-1792.5862
PM7_Electronic_Energy_ev	-10015.33746
PM7_Dipole_Debye	4.20615
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.433
PM7_LUMO_Energy_ev	-5.359
PM7_COSMO_Area_square_ang	191.16
PM7_COSMO_Volue_cubic_ang	192.08
PM7_Electron_Affinity_ev	5.359
PM7_Ionization_Energy_ev	13.433
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-9.396
PM7_Electronigativity_ev	9.396
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	10.934458261084965
OPENEYE_Name	7-methyl-1,8-naphthyridin-1-ium-4-amine
SMILES	c1cc(nc2c1c(cc[nH+]2)N)C
Canonical_SMILES	Cc1ccc2c(n1)[nH+]ccc2N
InChI	1/C9H9N3/c1-6-2-3-7-8(10)4-5-11-9(7)12-6/h2-5H,1H3,(H2,10,11,12)/p+1/fC9H10N3/h11H,10H2/q+1
InChI_3D	1S/C9H9N3/c1-6-2-3-7-8(10)4-5-11-9(7)12-6/h2-5H,1H3,(H2,10,11,12)/p+1
AuxInfo	1/1/N:9,2,1,3,4,7,5,6,8,12,10,11/F:m/rA:22nCCCCCCCCCN+NNHHHHHHHHHH/rB:d1;;d3;s1;s3d5;s2;s5;s7;s4d8;d7s8;s6;s1;s2;s3;s4;s9;s9;s9;s12;s12;s10;/rC:.8707,-.4993,0;;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;0,1.0089,0;1.7414,1.0089,0;-.8675,1.5063,0;2.6125,1.5125,0;.8707,1.5185,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;3.9191,1.2491,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;3.0299,-1.7577,0;2.1639,-1.7529,0;2.614,2.0125,0;
Duplicates	CHEMBL102126_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102126_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102126_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102126_p7.sdf