CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17170_p0 (6196)

Formula C₂H₇N

MW 45.08

InChIKey ROSDSFDQCJNGOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 3

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 0.2265

PSA 12.03

MR 14.5297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.90993

PM7_Total_Energy_ev -526.20766

PM7_Electronic_Energy_ev -1697.65791

PM7_Dipole_Debye 1.97596

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev 3.324

PM7_COSMO_Area_square_ang 91.41

PM7_COSMO_Volue_cubic_ang 73.99

PM7_Electron_Affinity_ev -3.324

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 12.37

PM7_Global_Hardness_ev 6.185

PM7_Global_Softness_ev 0.16168148746968472

PM7_Chemical_Potential_ev -2.861

PM7_Electronigativity_ev 2.861

PM7_Back_Donation_Energy_ev -1.54625

PM7_Electrophilicity_ev 0.6617074373484236

OPENEYE_Name ~{N}-methylmethanamine

SMILES CNC

Canonical_SMILES CNC

InChI 1/C2H7N/c1-3-2/h3H,1-2H3

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

AuxInfo 1/0/N:1,2,3/E:(1,2)/rA:10nCCNHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;/rC:;-.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;.433,1.25,0;

Duplicates ChEBI17170_p0;ChEBI44177_t1;ChEBI132180_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17170_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17170_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17170_p0.sdf

Formula	C₂H₇N
MW	45.08
InChIKey	ROSDSFDQCJNGOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	3
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	0.2265
PSA	12.03
MR	14.5297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.90993
PM7_Total_Energy_ev	-526.20766
PM7_Electronic_Energy_ev	-1697.65791
PM7_Dipole_Debye	1.97596
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	3.324
PM7_COSMO_Area_square_ang	91.41
PM7_COSMO_Volue_cubic_ang	73.99
PM7_Electron_Affinity_ev	-3.324
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	12.37
PM7_Global_Hardness_ev	6.185
PM7_Global_Softness_ev	0.16168148746968472
PM7_Chemical_Potential_ev	-2.861
PM7_Electronigativity_ev	2.861
PM7_Back_Donation_Energy_ev	-1.54625
PM7_Electrophilicity_ev	0.6617074373484236
OPENEYE_Name	~{N}-methylmethanamine
SMILES	CNC
Canonical_SMILES	CNC
InChI	1/C2H7N/c1-3-2/h3H,1-2H3
InChI_3D	1S/C2H7N/c1-3-2/h3H,1-2H3
AuxInfo	1/0/N:1,2,3/E:(1,2)/rA:10nCCNHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;/rC:;-.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;.433,1.25,0;
Duplicates	ChEBI17170_p0;ChEBI44177_t1;ChEBI132180_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17170_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17170_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17170_p0.sdf