CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11640_p0 (9339)

Formula C₅H₇N₃

MW 109.13

InChIKey OYTKINVCDFNREN-MDVJYLRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP 1.4084

PSA 64.93

MR 33.0458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.61766

PM7_Total_Energy_ev -1266.98185

PM7_Electronic_Energy_ev -5636.91889

PM7_Dipole_Debye 4.35085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev -0.012

PM7_COSMO_Area_square_ang 141.69

PM7_COSMO_Volue_cubic_ang 133.23

PM7_Electron_Affinity_ev 0.012

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -4.1815

PM7_Electronigativity_ev 4.1815

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 2.096767268257585

OPENEYE_Name pyridine-3,4-diamine

SMILES c1cncc(c1N)N

Canonical_SMILES Nc1cnccc1N

InChI 1/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)/f/h6H2

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

AuxInfo 1/1/N:1,2,3,4,5,7,8,6/F:m/rA:15nCCCCCNNNHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s1;s2;s3;s7;s7;s8;s8;/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;

Duplicates DB11640_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11640_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11640_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11640_p0.sdf

Formula	C₅H₇N₃
MW	109.13
InChIKey	OYTKINVCDFNREN-MDVJYLRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	1.4084
PSA	64.93
MR	33.0458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.61766
PM7_Total_Energy_ev	-1266.98185
PM7_Electronic_Energy_ev	-5636.91889
PM7_Dipole_Debye	4.35085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	-0.012
PM7_COSMO_Area_square_ang	141.69
PM7_COSMO_Volue_cubic_ang	133.23
PM7_Electron_Affinity_ev	0.012
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-4.1815
PM7_Electronigativity_ev	4.1815
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	2.096767268257585
OPENEYE_Name	pyridine-3,4-diamine
SMILES	c1cncc(c1N)N
Canonical_SMILES	Nc1cnccc1N
InChI	1/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)/f/h6H2
InChI_3D	1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)
AuxInfo	1/1/N:1,2,3,4,5,7,8,6/F:m/rA:15nCCCCCNNNHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s1;s2;s3;s7;s7;s8;s8;/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;
Duplicates	DB11640_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11640_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11640_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11640_p0.sdf