CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17170_p7 (6197)

Formula C₂H₈N

MW 46.09

InChIKey ROSDSFDQCJNGOL-SRKGQADONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 11

Number_Heavy_Atoms 3

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP -1.1906

PSA 16.61

MR 15.7874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.34089

PM7_Total_Energy_ev -532.97716

PM7_Electronic_Energy_ev -1836.88631

PM7_Dipole_Debye 1.71496

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -18.948

PM7_LUMO_Energy_ev -4.477

PM7_COSMO_Area_square_ang 95.31

PM7_COSMO_Volue_cubic_ang 77.83

PM7_Electron_Affinity_ev 4.477

PM7_Ionization_Energy_ev 18.948

PM7_Energy_Gap_ev 14.471

PM7_Global_Hardness_ev 7.2355

PM7_Global_Softness_ev 0.13820744938152166

PM7_Chemical_Potential_ev -11.7125

PM7_Electronigativity_ev 11.7125

PM7_Back_Donation_Energy_ev -1.808875

PM7_Electrophilicity_ev 9.47983250984728

OPENEYE_Name dimethylammonium

SMILES C[NH2+]C

Canonical_SMILES C[NH2+]C

InChI 1/C2H7N/c1-3-2/h3H,1-2H3/p+1/fC2H8N/h3H/q+1

InChI_3D 1S/C2H7N/c1-3-2/h3H,1-2H3/p+1

AuxInfo 1/1/N:1,2,3/E:(1,2)/F:m/E:m/rA:11nCCN+HHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;-.5,1,0;.5,1,0;

Duplicates ChEBI17170_p7;ChEBI58040;ChEBI132180_m2_p7;ChEBI132891_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17170_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17170_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17170_p7.sdf

Formula	C₂H₈N
MW	46.09
InChIKey	ROSDSFDQCJNGOL-SRKGQADONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	11
Number_Heavy_Atoms	3
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	-1.1906
PSA	16.61
MR	15.7874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.34089
PM7_Total_Energy_ev	-532.97716
PM7_Electronic_Energy_ev	-1836.88631
PM7_Dipole_Debye	1.71496
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-18.948
PM7_LUMO_Energy_ev	-4.477
PM7_COSMO_Area_square_ang	95.31
PM7_COSMO_Volue_cubic_ang	77.83
PM7_Electron_Affinity_ev	4.477
PM7_Ionization_Energy_ev	18.948
PM7_Energy_Gap_ev	14.471
PM7_Global_Hardness_ev	7.2355
PM7_Global_Softness_ev	0.13820744938152166
PM7_Chemical_Potential_ev	-11.7125
PM7_Electronigativity_ev	11.7125
PM7_Back_Donation_Energy_ev	-1.808875
PM7_Electrophilicity_ev	9.47983250984728
OPENEYE_Name	dimethylammonium
SMILES	C[NH2+]C
Canonical_SMILES	C[NH2+]C
InChI	1/C2H7N/c1-3-2/h3H,1-2H3/p+1/fC2H8N/h3H/q+1
InChI_3D	1S/C2H7N/c1-3-2/h3H,1-2H3/p+1
AuxInfo	1/1/N:1,2,3/E:(1,2)/F:m/E:m/rA:11nCCN+HHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;-.5,1,0;.5,1,0;
Duplicates	ChEBI17170_p7;ChEBI58040;ChEBI132180_m2_p7;ChEBI132891_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17170_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17170_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17170_p7.sdf