CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09161_m1_t0 (8787)

Formula C₆H₁₁NO

MW 113.16

InChIKey LJJFNFYPZOHRHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.10048

PSA 33.02

MR 32.885

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.15401

PM7_Total_Energy_ev -1365.81488

PM7_Electronic_Energy_ev -6519.23421

PM7_Dipole_Debye 3.80964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.998

PM7_LUMO_Energy_ev 2.046

PM7_COSMO_Area_square_ang 164.04

PM7_COSMO_Volue_cubic_ang 167.01

PM7_Electron_Affinity_ev -2.046

PM7_Ionization_Energy_ev 9.998

PM7_Energy_Gap_ev 12.044

PM7_Global_Hardness_ev 6.022

PM7_Global_Softness_ev 0.16605778811026237

PM7_Chemical_Potential_ev -3.976

PM7_Electronigativity_ev 3.976

PM7_Back_Donation_Energy_ev -1.5055

PM7_Electrophilicity_ev 1.3125685818664896

OPENEYE_Name 1-isocyano-2-methoxy-2-methyl-propane

SMILES [C-]#[N+]CC(C)(C)OC

Canonical_SMILES COC(C[N]#C)(C)C

InChI 1/C6H11NO/c1-6(2,8-4)5-7-3/h5H2,1-2,4H3

InChI_3D 1S/C6H12NO/c1-6(2,8-4)5-7-3/h3H,5H2,1-2,4H3

AuxInfo 1/0/N:2,3,1,4,5,6,7,8/E:(1,2)/CRV:3-1,7+1/rA:19nC-CCCCCN+OHHHHHHHHHHH/rB:;;;;s2s3s5;t1s5;s4s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;3,1,0;4,0,0;3,-2,0;2,0,0;3,0,0;1,0,0;3,-1,0;2.5,1,0;3.5,1,0;3,1.5,0;4,.5,0;4,-.5,0;4.5,0,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;2,-.5,0;2,.5,0;

Duplicates DB09161_m1_t0;DB09161_m2_t0;DB09161_m3_t0;DB09161_m4_t0;DB09161_m5_t0;DB09161_m6_t0;DB14106_m1_t0;DB14106_m2_t0;DB14106_m3_t0;DB14106_m4_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09161_m1_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09161_m1_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09161_m1_t0.sdf

Formula	C₆H₁₁NO
MW	113.16
InChIKey	LJJFNFYPZOHRHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.10048
PSA	33.02
MR	32.885
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.15401
PM7_Total_Energy_ev	-1365.81488
PM7_Electronic_Energy_ev	-6519.23421
PM7_Dipole_Debye	3.80964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.998
PM7_LUMO_Energy_ev	2.046
PM7_COSMO_Area_square_ang	164.04
PM7_COSMO_Volue_cubic_ang	167.01
PM7_Electron_Affinity_ev	-2.046
PM7_Ionization_Energy_ev	9.998
PM7_Energy_Gap_ev	12.044
PM7_Global_Hardness_ev	6.022
PM7_Global_Softness_ev	0.16605778811026237
PM7_Chemical_Potential_ev	-3.976
PM7_Electronigativity_ev	3.976
PM7_Back_Donation_Energy_ev	-1.5055
PM7_Electrophilicity_ev	1.3125685818664896
OPENEYE_Name	1-isocyano-2-methoxy-2-methyl-propane
SMILES	[C-]#[N+]CC(C)(C)OC
Canonical_SMILES	COC(C[N]#C)(C)C
InChI	1/C6H11NO/c1-6(2,8-4)5-7-3/h5H2,1-2,4H3
InChI_3D	1S/C6H12NO/c1-6(2,8-4)5-7-3/h3H,5H2,1-2,4H3
AuxInfo	1/0/N:2,3,1,4,5,6,7,8/E:(1,2)/CRV:3-1,7+1/rA:19nC-CCCCCN+OHHHHHHHHHHH/rB:;;;;s2s3s5;t1s5;s4s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;3,1,0;4,0,0;3,-2,0;2,0,0;3,0,0;1,0,0;3,-1,0;2.5,1,0;3.5,1,0;3,1.5,0;4,.5,0;4,-.5,0;4.5,0,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;2,-.5,0;2,.5,0;
Duplicates	DB09161_m1_t0;DB09161_m2_t0;DB09161_m3_t0;DB09161_m4_t0;DB09161_m5_t0;DB09161_m6_t0;DB14106_m1_t0;DB14106_m2_t0;DB14106_m3_t0;DB14106_m4_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09161_m1_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09161_m1_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09161_m1_t0.sdf