CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15725_p7 (5116)

Formula C₃H₁₂N₂

MW 76.14

InChIKey XFNJVJPLKCPIBV-MZZNDVDGNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 17

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.83

logP -2.1397

PSA 55.28

MR 24.4652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 372.04097

PM7_Total_Energy_ev -886.243

PM7_Electronic_Energy_ev -3802.99368

PM7_Dipole_Debye 2.09232

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -21.242

PM7_LUMO_Energy_ev -7.766

PM7_COSMO_Area_square_ang 132.52

PM7_COSMO_Volue_cubic_ang 117.01

PM7_Electron_Affinity_ev 7.766

PM7_Ionization_Energy_ev 21.242

PM7_Energy_Gap_ev 13.476

PM7_Global_Hardness_ev 6.738

PM7_Global_Softness_ev 0.14841199168892846

PM7_Chemical_Potential_ev -14.504

PM7_Electronigativity_ev 14.504

PM7_Back_Donation_Energy_ev -1.6845

PM7_Electrophilicity_ev 15.610419709112497

OPENEYE_Name 3-azaniumylpropylammonium

SMILES C(C[NH3+])C[NH3+]

Canonical_SMILES [NH3+]CCC[NH3+]

InChI 1/C3H10N2/c4-2-1-3-5/h1-5H2/p+2/fC3H12N2/h4-5H/q+2

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

AuxInfo 1/1/N:1,2,3,4,5/E:(2,3)(4,5)/F:m/E:m/rA:17nCCCN+N+HHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s4;s5;/rC:;1,0,0;-1,0,0;1,-1,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-1,-.5,0;-1,.5,0;1.5,-1,0;.5,-1,0;-2,.5,0;-2,-.5,0;1,-1.5,0;-2.5,0,0;

Duplicates ChEBI15725_p7;ChEBI35411_p7;ChEBI57484;ChEBI70977

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15725_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15725_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15725_p7.sdf

Formula	C₃H₁₂N₂
MW	76.14
InChIKey	XFNJVJPLKCPIBV-MZZNDVDGNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	17
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.83
logP	-2.1397
PSA	55.28
MR	24.4652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	372.04097
PM7_Total_Energy_ev	-886.243
PM7_Electronic_Energy_ev	-3802.99368
PM7_Dipole_Debye	2.09232
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-21.242
PM7_LUMO_Energy_ev	-7.766
PM7_COSMO_Area_square_ang	132.52
PM7_COSMO_Volue_cubic_ang	117.01
PM7_Electron_Affinity_ev	7.766
PM7_Ionization_Energy_ev	21.242
PM7_Energy_Gap_ev	13.476
PM7_Global_Hardness_ev	6.738
PM7_Global_Softness_ev	0.14841199168892846
PM7_Chemical_Potential_ev	-14.504
PM7_Electronigativity_ev	14.504
PM7_Back_Donation_Energy_ev	-1.6845
PM7_Electrophilicity_ev	15.610419709112497
OPENEYE_Name	3-azaniumylpropylammonium
SMILES	C(C[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]CCC[NH3+]
InChI	1/C3H10N2/c4-2-1-3-5/h1-5H2/p+2/fC3H12N2/h4-5H/q+2
InChI_3D	1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2
AuxInfo	1/1/N:1,2,3,4,5/E:(2,3)(4,5)/F:m/E:m/rA:17nCCCN+N+HHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s4;s5;/rC:;1,0,0;-1,0,0;1,-1,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-1,-.5,0;-1,.5,0;1.5,-1,0;.5,-1,0;-2,.5,0;-2,-.5,0;1,-1.5,0;-2.5,0,0;
Duplicates	ChEBI15725_p7;ChEBI35411_p7;ChEBI57484;ChEBI70977
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15725_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15725_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15725_p7.sdf