CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13483_m2_p0 (11240)

Formula C₄H₁₁N

MW 73.14

InChIKey HPNMFZURTQLUMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 5

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 0.85

logP 1.0067

PSA 12.03

MR 24.1437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.77384

PM7_Total_Energy_ev -826.17095

PM7_Electronic_Energy_ev -3451.66193

PM7_Dipole_Debye 1.72029

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev 3.321

PM7_COSMO_Area_square_ang 131.79

PM7_COSMO_Volue_cubic_ang 116.8

PM7_Electron_Affinity_ev -3.321

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 12.226

PM7_Global_Hardness_ev 6.113

PM7_Global_Softness_ev 0.16358580075249468

PM7_Chemical_Potential_ev -2.792

PM7_Electronigativity_ev 2.792

PM7_Back_Donation_Energy_ev -1.52825

PM7_Electrophilicity_ev 0.6375972517585473

OPENEYE_Name ~{N}-ethylethanamine

SMILES CCNCC

Canonical_SMILES CCNCC

InChI 1/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3

InChI_3D 1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:16nCCCCNHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;-1.7321,3,0;0,1,0;-.866,2.5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.4821,3.433,0;-1.9821,2.567,0;-2.1651,3.25,0;-.5,1,0;.5,1,0;-.616,2.933,0;-1.116,2.067,0;.433,2.25,0;

Duplicates DB13483_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13483_m2_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13483_m2_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13483_m2_p0.sdf

Formula	C₄H₁₁N
MW	73.14
InChIKey	HPNMFZURTQLUMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	5
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	0.85
logP	1.0067
PSA	12.03
MR	24.1437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.77384
PM7_Total_Energy_ev	-826.17095
PM7_Electronic_Energy_ev	-3451.66193
PM7_Dipole_Debye	1.72029
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	3.321
PM7_COSMO_Area_square_ang	131.79
PM7_COSMO_Volue_cubic_ang	116.8
PM7_Electron_Affinity_ev	-3.321
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	12.226
PM7_Global_Hardness_ev	6.113
PM7_Global_Softness_ev	0.16358580075249468
PM7_Chemical_Potential_ev	-2.792
PM7_Electronigativity_ev	2.792
PM7_Back_Donation_Energy_ev	-1.52825
PM7_Electrophilicity_ev	0.6375972517585473
OPENEYE_Name	~{N}-ethylethanamine
SMILES	CCNCC
Canonical_SMILES	CCNCC
InChI	1/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3
InChI_3D	1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:16nCCCCNHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;-1.7321,3,0;0,1,0;-.866,2.5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.4821,3.433,0;-1.9821,2.567,0;-2.1651,3.25,0;-.5,1,0;.5,1,0;-.616,2.933,0;-1.116,2.067,0;.433,2.25,0;
Duplicates	DB13483_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13483_m2_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13483_m2_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13483_m2_p0.sdf