CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39870_p0 (12824)

Formula C₃H₉N

MW 59.11

InChIKey WGYKZJWCGVVSQN-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 1

Unbranched_Chain 4

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 0.45

logP 1.0554

PSA 26.02

MR 19.2424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.47812

PM7_Total_Energy_ev -676.36955

PM7_Electronic_Energy_ev -2511.23841

PM7_Dipole_Debye 2.09299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev 3.557

PM7_COSMO_Area_square_ang 110.81

PM7_COSMO_Volue_cubic_ang 94.79

PM7_Electron_Affinity_ev -3.557

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 13.065

PM7_Global_Hardness_ev 6.5325

PM7_Global_Softness_ev 0.15308075009567546

PM7_Chemical_Potential_ev -2.9755

PM7_Electronigativity_ev 2.9755

PM7_Back_Donation_Energy_ev -1.633125

PM7_Electrophilicity_ev 0.6776578836586299

OPENEYE_Name propan-1-amine

SMILES CCCN

Canonical_SMILES CCCN

InChI 1/C3H9N/c1-2-3-4/h2-4H2,1H3

InChI_3D 1S/C3H9N/c1-2-3-4/h2-4H2,1H3

AuxInfo 1/0/N:1,2,3,4/rA:13nCCCNHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.433,3.25,0;.433,3.25,0;

Duplicates ChEBI39870_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39870_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39870_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39870_p0.sdf

Formula	C₃H₉N
MW	59.11
InChIKey	WGYKZJWCGVVSQN-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	1
Unbranched_Chain	4
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	0.45
logP	1.0554
PSA	26.02
MR	19.2424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.47812
PM7_Total_Energy_ev	-676.36955
PM7_Electronic_Energy_ev	-2511.23841
PM7_Dipole_Debye	2.09299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	3.557
PM7_COSMO_Area_square_ang	110.81
PM7_COSMO_Volue_cubic_ang	94.79
PM7_Electron_Affinity_ev	-3.557
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	13.065
PM7_Global_Hardness_ev	6.5325
PM7_Global_Softness_ev	0.15308075009567546
PM7_Chemical_Potential_ev	-2.9755
PM7_Electronigativity_ev	2.9755
PM7_Back_Donation_Energy_ev	-1.633125
PM7_Electrophilicity_ev	0.6776578836586299
OPENEYE_Name	propan-1-amine
SMILES	CCCN
Canonical_SMILES	CCCN
InChI	1/C3H9N/c1-2-3-4/h2-4H2,1H3
InChI_3D	1S/C3H9N/c1-2-3-4/h2-4H2,1H3
AuxInfo	1/0/N:1,2,3,4/rA:13nCCCNHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.433,3.25,0;.433,3.25,0;
Duplicates	ChEBI39870_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39870_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39870_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39870_p0.sdf