CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00658_m2_p0 (719)

Formula C₃H₇N

MW 57.1

InChIKey VVJKKWFAADXIJK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 10

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 0.28

logP 0.8314

PSA 26.02

MR 18.7684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.1341

PM7_Total_Energy_ev -648.42967

PM7_Electronic_Energy_ev -2217.80012

PM7_Dipole_Debye 2.00676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.713

PM7_LUMO_Energy_ev 0.88

PM7_COSMO_Area_square_ang 106.44

PM7_COSMO_Volue_cubic_ang 89.49

PM7_Electron_Affinity_ev -0.88

PM7_Ionization_Energy_ev 9.713

PM7_Energy_Gap_ev 10.593

PM7_Global_Hardness_ev 5.2965

PM7_Global_Softness_ev 0.18880392712168412

PM7_Chemical_Potential_ev -4.4165

PM7_Electronigativity_ev 4.4165

PM7_Back_Donation_Energy_ev -1.324125

PM7_Electrophilicity_ev 1.841354880581516

OPENEYE_Name prop-2-en-1-amine

SMILES C=CCN

Canonical_SMILES NCC=C

InChI 1/C3H7N/c1-2-3-4/h2H,1,3-4H2

InChI_3D 1S/C3H7N/c1-2-3-4/h2H,1,3-4H2

AuxInfo 1/0/N:1,2,3,4/rA:11nCCCNHHHHHHH/rB:d1;s2;s3;s1;s1;s2;s3;s3;s4;s4;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;2.5,1.7321,0;1.75,2.1651,0;

Duplicates DB00658_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m2_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m2_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m2_p0.sdf

Formula	C₃H₇N
MW	57.1
InChIKey	VVJKKWFAADXIJK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	10
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	0.28
logP	0.8314
PSA	26.02
MR	18.7684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.1341
PM7_Total_Energy_ev	-648.42967
PM7_Electronic_Energy_ev	-2217.80012
PM7_Dipole_Debye	2.00676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.713
PM7_LUMO_Energy_ev	0.88
PM7_COSMO_Area_square_ang	106.44
PM7_COSMO_Volue_cubic_ang	89.49
PM7_Electron_Affinity_ev	-0.88
PM7_Ionization_Energy_ev	9.713
PM7_Energy_Gap_ev	10.593
PM7_Global_Hardness_ev	5.2965
PM7_Global_Softness_ev	0.18880392712168412
PM7_Chemical_Potential_ev	-4.4165
PM7_Electronigativity_ev	4.4165
PM7_Back_Donation_Energy_ev	-1.324125
PM7_Electrophilicity_ev	1.841354880581516
OPENEYE_Name	prop-2-en-1-amine
SMILES	C=CCN
Canonical_SMILES	NCC=C
InChI	1/C3H7N/c1-2-3-4/h2H,1,3-4H2
InChI_3D	1S/C3H7N/c1-2-3-4/h2H,1,3-4H2
AuxInfo	1/0/N:1,2,3,4/rA:11nCCCNHHHHHHH/rB:d1;s2;s3;s1;s1;s2;s3;s3;s4;s4;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;2.5,1.7321,0;1.75,2.1651,0;
Duplicates	DB00658_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m2_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m2_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m2_p0.sdf