CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38478_s0_p7 (12347)

Formula C₂H₇N₂

MW 59.09

InChIKey OQLZINXFSUDMHM-RLGNESHVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 11

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP 0.9565

PSA 52.04

MR 18.9888

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.25328

PM7_Total_Energy_ev -706.26818

PM7_Electronic_Energy_ev -2459.53075

PM7_Dipole_Debye 1.27219

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.961

PM7_LUMO_Energy_ev -5.112

PM7_COSMO_Area_square_ang 101.14

PM7_COSMO_Volue_cubic_ang 84.1

PM7_Electron_Affinity_ev 5.112

PM7_Ionization_Energy_ev 15.961

PM7_Energy_Gap_ev 10.849

PM7_Global_Hardness_ev 5.4245

PM7_Global_Softness_ev 0.18434878790671952

PM7_Chemical_Potential_ev -10.5365

PM7_Electronigativity_ev 10.5365

PM7_Back_Donation_Energy_ev -1.356125

PM7_Electrophilicity_ev 10.233001405659508

OPENEYE_Name 1-aminoethylideneammonium

SMILES C(=[NH2+])(C)N

Canonical_SMILES CC(=[NH2])N

InChI 1/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)/p+1/fC2H7N2/h3-4H2/q+1

InChI_3D 1S/C2H7N2/c1-2(3)4/h3-4H2,1H3

AuxInfo 1/1/N:2,1,3,4/E:(3,4)/F:m/E:m/rA:11nCCN+NHHHHHHH/rB:s1;d1;s1;s2;s2;s2;s3;s4;s4;s3;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,.433,0;-.25,1.299,0;-1,.866,0;1.25,-.433,0;

Duplicates ChEBI38478_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38478_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38478_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38478_s0_p7.sdf

Formula	C₂H₇N₂
MW	59.09
InChIKey	OQLZINXFSUDMHM-RLGNESHVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	11
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	0.9565
PSA	52.04
MR	18.9888
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.25328
PM7_Total_Energy_ev	-706.26818
PM7_Electronic_Energy_ev	-2459.53075
PM7_Dipole_Debye	1.27219
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.961
PM7_LUMO_Energy_ev	-5.112
PM7_COSMO_Area_square_ang	101.14
PM7_COSMO_Volue_cubic_ang	84.1
PM7_Electron_Affinity_ev	5.112
PM7_Ionization_Energy_ev	15.961
PM7_Energy_Gap_ev	10.849
PM7_Global_Hardness_ev	5.4245
PM7_Global_Softness_ev	0.18434878790671952
PM7_Chemical_Potential_ev	-10.5365
PM7_Electronigativity_ev	10.5365
PM7_Back_Donation_Energy_ev	-1.356125
PM7_Electrophilicity_ev	10.233001405659508
OPENEYE_Name	1-aminoethylideneammonium
SMILES	C(=[NH2+])(C)N
Canonical_SMILES	CC(=[NH2])N
InChI	1/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)/p+1/fC2H7N2/h3-4H2/q+1
InChI_3D	1S/C2H7N2/c1-2(3)4/h3-4H2,1H3
AuxInfo	1/1/N:2,1,3,4/E:(3,4)/F:m/E:m/rA:11nCCN+NHHHHHHH/rB:s1;d1;s1;s2;s2;s2;s3;s4;s4;s3;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,.433,0;-.25,1.299,0;-1,.866,0;1.25,-.433,0;
Duplicates	ChEBI38478_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38478_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38478_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38478_s0_p7.sdf