CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15739_p0 (5130)

Formula C₃H₉N

MW 59.11

InChIKey JJWLVOIRVHMVIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.0538

PSA 26.02

MR 19.2424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.10312

PM7_Total_Energy_ev -676.53014

PM7_Electronic_Energy_ev -2562.60371

PM7_Dipole_Debye 2.1231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev 3.67

PM7_COSMO_Area_square_ang 109.53

PM7_COSMO_Volue_cubic_ang 95.63

PM7_Electron_Affinity_ev -3.67

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 13.237

PM7_Global_Hardness_ev 6.6185

PM7_Global_Softness_ev 0.15109163707788775

PM7_Chemical_Potential_ev -2.9485

PM7_Electronigativity_ev 2.9485

PM7_Back_Donation_Energy_ev -1.654625

PM7_Electrophilicity_ev 0.656769075319181

OPENEYE_Name propan-2-amine

SMILES CC(C)N

Canonical_SMILES CC(N)C

InChI 1/C3H9N/c1-3(2)4/h3H,4H2,1-2H3

InChI_3D 1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3

AuxInfo 1/0/N:1,2,3,4/E:(1,2)/rA:13nCCCNHHHHHHHHH/rB:;s1s2;s3;s1;s1;s1;s2;s2;s2;s3;s4;s4;/rC:;0,2,0;0,1,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;.5,1,0;-1.25,1.433,0;-1.25,.567,0;

Duplicates ChEBI15739_p0;ChEBI81834_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15739_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15739_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15739_p0.sdf

Formula	C₃H₉N
MW	59.11
InChIKey	JJWLVOIRVHMVIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.0538
PSA	26.02
MR	19.2424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.10312
PM7_Total_Energy_ev	-676.53014
PM7_Electronic_Energy_ev	-2562.60371
PM7_Dipole_Debye	2.1231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	3.67
PM7_COSMO_Area_square_ang	109.53
PM7_COSMO_Volue_cubic_ang	95.63
PM7_Electron_Affinity_ev	-3.67
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	13.237
PM7_Global_Hardness_ev	6.6185
PM7_Global_Softness_ev	0.15109163707788775
PM7_Chemical_Potential_ev	-2.9485
PM7_Electronigativity_ev	2.9485
PM7_Back_Donation_Energy_ev	-1.654625
PM7_Electrophilicity_ev	0.656769075319181
OPENEYE_Name	propan-2-amine
SMILES	CC(C)N
Canonical_SMILES	CC(N)C
InChI	1/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
InChI_3D	1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4/E:(1,2)/rA:13nCCCNHHHHHHHHH/rB:;s1s2;s3;s1;s1;s1;s2;s2;s2;s3;s4;s4;/rC:;0,2,0;0,1,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;.5,1,0;-1.25,1.433,0;-1.25,.567,0;
Duplicates	ChEBI15739_p0;ChEBI81834_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15739_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15739_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15739_p0.sdf