CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01826_t0 (2059)

Formula C₅H₉N

MW 83.13

InChIKey FSBLVBBRXSCOKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 1.47558

PSA 23.79

MR 26.955

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.34752

PM7_Total_Energy_ev -921.00276

PM7_Electronic_Energy_ev -3741.60675

PM7_Dipole_Debye 3.02218

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.322

PM7_LUMO_Energy_ev 2.536

PM7_COSMO_Area_square_ang 145.07

PM7_COSMO_Volue_cubic_ang 131.68

PM7_Electron_Affinity_ev -2.536

PM7_Ionization_Energy_ev 11.322

PM7_Energy_Gap_ev 13.858

PM7_Global_Hardness_ev 6.929

PM7_Global_Softness_ev 0.1443209698369173

PM7_Chemical_Potential_ev -4.393

PM7_Electronigativity_ev 4.393

PM7_Back_Donation_Energy_ev -1.73225

PM7_Electrophilicity_ev 1.3925854380141434

OPENEYE_Name 1-isocyanobutane

SMILES [C-]#[N+]CCCC

Canonical_SMILES CCCC[N]#C

InChI 1/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3

InChI_3D 1S/C5H10N/c1-3-4-5-6-2/h2H,3-5H2,1H3

AuxInfo 1/0/N:2,1,3,4,5,6/CRV:2-1,6+1/rA:15nC-CCCCN+HHHHHHHHH/rB:;s2;s3;s4;t1s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;4,1,0;4,0,0;3,0,0;2,0,0;1,0,0;3.5,1,0;4.5,1,0;4,1.5,0;4,-.5,0;4.5,0,0;3,-.5,0;3,.5,0;2,-.5,0;2,.5,0;

Duplicates DB01826_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01826_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01826_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01826_t0.sdf

Formula	C₅H₉N
MW	83.13
InChIKey	FSBLVBBRXSCOKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	1.47558
PSA	23.79
MR	26.955
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.34752
PM7_Total_Energy_ev	-921.00276
PM7_Electronic_Energy_ev	-3741.60675
PM7_Dipole_Debye	3.02218
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.322
PM7_LUMO_Energy_ev	2.536
PM7_COSMO_Area_square_ang	145.07
PM7_COSMO_Volue_cubic_ang	131.68
PM7_Electron_Affinity_ev	-2.536
PM7_Ionization_Energy_ev	11.322
PM7_Energy_Gap_ev	13.858
PM7_Global_Hardness_ev	6.929
PM7_Global_Softness_ev	0.1443209698369173
PM7_Chemical_Potential_ev	-4.393
PM7_Electronigativity_ev	4.393
PM7_Back_Donation_Energy_ev	-1.73225
PM7_Electrophilicity_ev	1.3925854380141434
OPENEYE_Name	1-isocyanobutane
SMILES	[C-]#[N+]CCCC
Canonical_SMILES	CCCC[N]#C
InChI	1/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3
InChI_3D	1S/C5H10N/c1-3-4-5-6-2/h2H,3-5H2,1H3
AuxInfo	1/0/N:2,1,3,4,5,6/CRV:2-1,6+1/rA:15nC-CCCCN+HHHHHHHHH/rB:;s2;s3;s4;t1s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;4,1,0;4,0,0;3,0,0;2,0,0;1,0,0;3.5,1,0;4.5,1,0;4,1.5,0;4,-.5,0;4.5,0,0;3,-.5,0;3,.5,0;2,-.5,0;2,.5,0;
Duplicates	DB01826_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01826_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01826_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01826_t0.sdf