CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04050_t1 (4348)

Formula C₄H₁₁N

MW 73.14

InChIKey GVWISOJSERXQBM-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 0.95

logP 1.0067

PSA 12.03

MR 24.1437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.2589

PM7_Total_Energy_ev -826.2348

PM7_Electronic_Energy_ev -3478.20326

PM7_Dipole_Debye 1.93167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev 3.261

PM7_COSMO_Area_square_ang 129.95

PM7_COSMO_Volue_cubic_ang 117.41

PM7_Electron_Affinity_ev -3.261

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 12.236

PM7_Global_Hardness_ev 6.118

PM7_Global_Softness_ev 0.16345210853220007

PM7_Chemical_Potential_ev -2.857

PM7_Electronigativity_ev 2.857

PM7_Back_Donation_Energy_ev -1.5295

PM7_Electrophilicity_ev 0.6670847499182739

OPENEYE_Name ~{N}-methylpropan-1-amine

SMILES CNCCC

Canonical_SMILES CCCNC

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

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

AuxInfo 1/0/N:2,1,3,4,5/rA:16nCCCCNHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s2;s3;s3;s4;s4;s5;s1;s1;s1;/rC:;-2.5981,2.5,0;-1.7321,2,0;-.866,1.5,0;0,1,0;-2.8481,2.067,0;-2.3481,2.933,0;-3.0311,2.75,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;.5,0,0;0,-.5,0;-.5,0,0;

Duplicates DB04050_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04050_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04050_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04050_t1.sdf

Formula	C₄H₁₁N
MW	73.14
InChIKey	GVWISOJSERXQBM-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	0.95
logP	1.0067
PSA	12.03
MR	24.1437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.2589
PM7_Total_Energy_ev	-826.2348
PM7_Electronic_Energy_ev	-3478.20326
PM7_Dipole_Debye	1.93167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	3.261
PM7_COSMO_Area_square_ang	129.95
PM7_COSMO_Volue_cubic_ang	117.41
PM7_Electron_Affinity_ev	-3.261
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	12.236
PM7_Global_Hardness_ev	6.118
PM7_Global_Softness_ev	0.16345210853220007
PM7_Chemical_Potential_ev	-2.857
PM7_Electronigativity_ev	2.857
PM7_Back_Donation_Energy_ev	-1.5295
PM7_Electrophilicity_ev	0.6670847499182739
OPENEYE_Name	~{N}-methylpropan-1-amine
SMILES	CNCCC
Canonical_SMILES	CCCNC
InChI	1/C4H11N/c1-3-4-5-2/h5H,3-4H2,1-2H3
InChI_3D	1S/C4H11N/c1-3-4-5-2/h5H,3-4H2,1-2H3
AuxInfo	1/0/N:2,1,3,4,5/rA:16nCCCCNHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s2;s3;s3;s4;s4;s5;s1;s1;s1;/rC:;-2.5981,2.5,0;-1.7321,2,0;-.866,1.5,0;0,1,0;-2.8481,2.067,0;-2.3481,2.933,0;-3.0311,2.75,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;.5,0,0;0,-.5,0;-.5,0,0;
Duplicates	DB04050_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04050_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04050_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04050_t1.sdf