CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195591 (108625)

Formula C₅H₇N₃

MW 109.13

InChIKey ZZYXNRREDYWPLN-IAUQMDSZNA-N

Entry_Date 2023-11-01

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 -0.39

logP 1.4084

PSA 64.93

MR 33.0458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.66804

PM7_Total_Energy_ev -1267.02123

PM7_Electronic_Energy_ev -5650.42477

PM7_Dipole_Debye 2.67473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 141.37

PM7_COSMO_Volue_cubic_ang 132.31

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.16

PM7_Electronigativity_ev 4.16

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.085012048192771

OPENEYE_Name pyridine-2,3-diamine

SMILES c1cc(c(nc1)N)N

Canonical_SMILES Nc1ncccc1N

InChI 1/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)/f/h7H2

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

AuxInfo 1/1/N:1,2,3,4,5,7,8,6/F:m/rA:15nCCCCCNNNHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s1;s2;s3;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates ChEBI195591

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195591.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195591.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195591.sdf

Formula	C₅H₇N₃
MW	109.13
InChIKey	ZZYXNRREDYWPLN-IAUQMDSZNA-N
Entry_Date	2023-11-01
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	-0.39
logP	1.4084
PSA	64.93
MR	33.0458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.66804
PM7_Total_Energy_ev	-1267.02123
PM7_Electronic_Energy_ev	-5650.42477
PM7_Dipole_Debye	2.67473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	141.37
PM7_COSMO_Volue_cubic_ang	132.31
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.16
PM7_Electronigativity_ev	4.16
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.085012048192771
OPENEYE_Name	pyridine-2,3-diamine
SMILES	c1cc(c(nc1)N)N
Canonical_SMILES	Nc1ncccc1N
InChI	1/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)/f/h7H2
InChI_3D	1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)
AuxInfo	1/1/N:1,2,3,4,5,7,8,6/F:m/rA:15nCCCCCNNNHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s1;s2;s3;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	ChEBI195591
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195591.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195591.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195591.sdf