CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15725_p0 (5115)

Formula C₃H₁₀N₂

MW 74.13

InChIKey XFNJVJPLKCPIBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.83

logP 0.6945

PSA 52.04

MR 21.9498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.15973

PM7_Total_Energy_ev -875.90483

PM7_Electronic_Energy_ev -3479.96054

PM7_Dipole_Debye 2.33219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev 3.225

PM7_COSMO_Area_square_ang 126.41

PM7_COSMO_Volue_cubic_ang 111.39

PM7_Electron_Affinity_ev -3.225

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 12.92

PM7_Global_Hardness_ev 6.46

PM7_Global_Softness_ev 0.15479876160990713

PM7_Chemical_Potential_ev -3.235

PM7_Electronigativity_ev 3.235

PM7_Back_Donation_Energy_ev -1.615

PM7_Electrophilicity_ev 0.8100019349845201

OPENEYE_Name propane-1,3-diamine

SMILES C(CN)CN

Canonical_SMILES NCCCN

InChI 1/C3H10N2/c4-2-1-3-5/h1-5H2

InChI_3D 1S/C3H10N2/c4-2-1-3-5/h1-5H2

AuxInfo 1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:15nCCCNNHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;2.25,-.433,0;-2.25,-.433,0;-2.25,.433,0;

Duplicates ChEBI15725_p0;ChEBI35411_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15725_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15725_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15725_p0.sdf

Formula	C₃H₁₀N₂
MW	74.13
InChIKey	XFNJVJPLKCPIBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.83
logP	0.6945
PSA	52.04
MR	21.9498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.15973
PM7_Total_Energy_ev	-875.90483
PM7_Electronic_Energy_ev	-3479.96054
PM7_Dipole_Debye	2.33219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	3.225
PM7_COSMO_Area_square_ang	126.41
PM7_COSMO_Volue_cubic_ang	111.39
PM7_Electron_Affinity_ev	-3.225
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	12.92
PM7_Global_Hardness_ev	6.46
PM7_Global_Softness_ev	0.15479876160990713
PM7_Chemical_Potential_ev	-3.235
PM7_Electronigativity_ev	3.235
PM7_Back_Donation_Energy_ev	-1.615
PM7_Electrophilicity_ev	0.8100019349845201
OPENEYE_Name	propane-1,3-diamine
SMILES	C(CN)CN
Canonical_SMILES	NCCCN
InChI	1/C3H10N2/c4-2-1-3-5/h1-5H2
InChI_3D	1S/C3H10N2/c4-2-1-3-5/h1-5H2
AuxInfo	1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:15nCCCNNHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;2.25,-.433,0;-2.25,-.433,0;-2.25,.433,0;
Duplicates	ChEBI15725_p0;ChEBI35411_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15725_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15725_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15725_p0.sdf