CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11640_p7 (9340)

Formula C₅H₈N₃

MW 110.14

InChIKey OYTKINVCDFNREN-GDHNGNDGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 0.8275

PSA 66.18

MR 33.9405

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.93103

PM7_Total_Energy_ev -1274.13456

PM7_Electronic_Energy_ev -5855.1664

PM7_Dipole_Debye 1.19308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.838

PM7_LUMO_Energy_ev -5.18

PM7_COSMO_Area_square_ang 143.39

PM7_COSMO_Volue_cubic_ang 134.88

PM7_Electron_Affinity_ev 5.18

PM7_Ionization_Energy_ev 12.838

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -9.009

PM7_Electronigativity_ev 9.009

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 10.598339122486289

OPENEYE_Name pyridin-1-ium-3,4-diamine

SMILES c1c[nH+]cc(c1N)N

Canonical_SMILES Nc1c[nH+]ccc1N

InChI 1/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)/p+1/fC5H8N3/h8H,6H2/q+1

InChI_3D 1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)/p+1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6/F:m/rA:16nCCCCCN+NNHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s1;s2;s3;s7;s7;s8;s8;s6;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;1.7321,-.5038,0;2.1662,.2456,0;0,2.5104,0;

Duplicates DB11640_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11640_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11640_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11640_p7.sdf

Formula	C₅H₈N₃
MW	110.14
InChIKey	OYTKINVCDFNREN-GDHNGNDGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	0.8275
PSA	66.18
MR	33.9405
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.93103
PM7_Total_Energy_ev	-1274.13456
PM7_Electronic_Energy_ev	-5855.1664
PM7_Dipole_Debye	1.19308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.838
PM7_LUMO_Energy_ev	-5.18
PM7_COSMO_Area_square_ang	143.39
PM7_COSMO_Volue_cubic_ang	134.88
PM7_Electron_Affinity_ev	5.18
PM7_Ionization_Energy_ev	12.838
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-9.009
PM7_Electronigativity_ev	9.009
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	10.598339122486289
OPENEYE_Name	pyridin-1-ium-3,4-diamine
SMILES	c1c[nH+]cc(c1N)N
Canonical_SMILES	Nc1c[nH+]ccc1N
InChI	1/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)/p+1/fC5H8N3/h8H,6H2/q+1
InChI_3D	1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)/p+1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6/F:m/rA:16nCCCCCN+NNHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s1;s2;s3;s7;s7;s8;s8;s6;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;1.7321,-.5038,0;2.1662,.2456,0;0,2.5104,0;
Duplicates	DB11640_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11640_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11640_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11640_p7.sdf