CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16957 (13242)

Formula C₄H₁₁NO

MW 89.14

InChIKey XWESXZZECGOXDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.1546

PSA 32.26

MR 24.9112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.85712

PM7_Total_Energy_ev -1120.80557

PM7_Electronic_Energy_ev -4850.6457

PM7_Dipole_Debye 1.14988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.801

PM7_LUMO_Energy_ev 1.873

PM7_COSMO_Area_square_ang 135.62

PM7_COSMO_Volue_cubic_ang 131.6

PM7_Electron_Affinity_ev -1.873

PM7_Ionization_Energy_ev 9.801

PM7_Energy_Gap_ev 11.674

PM7_Global_Hardness_ev 5.837

PM7_Global_Softness_ev 0.1713208840157615

PM7_Chemical_Potential_ev -3.964

PM7_Electronigativity_ev 3.964

PM7_Back_Donation_Energy_ev -1.45925

PM7_Electrophilicity_ev 1.3460078807606648

OPENEYE_Name ~{N}-~{tert}-butylhydroxylamine

SMILES CC(C)(C)NO

Canonical_SMILES ONC(C)(C)C

InChI 1/C4H11NO/c1-4(2,3)5-6/h5-6H,1-3H3

InChI_3D 1S/C4H11NO/c1-4(2,3)5-6/h5-6H,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2,3)/rA:17nCCCCNOHHHHHHHHHHH/rB:;;s1s2s3;s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;s6;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;-.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.433,2.25,0;-.866,3,0;

Duplicates DB16957

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16957.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16957.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16957.sdf

Formula	C₄H₁₁NO
MW	89.14
InChIKey	XWESXZZECGOXDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.1546
PSA	32.26
MR	24.9112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.85712
PM7_Total_Energy_ev	-1120.80557
PM7_Electronic_Energy_ev	-4850.6457
PM7_Dipole_Debye	1.14988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.801
PM7_LUMO_Energy_ev	1.873
PM7_COSMO_Area_square_ang	135.62
PM7_COSMO_Volue_cubic_ang	131.6
PM7_Electron_Affinity_ev	-1.873
PM7_Ionization_Energy_ev	9.801
PM7_Energy_Gap_ev	11.674
PM7_Global_Hardness_ev	5.837
PM7_Global_Softness_ev	0.1713208840157615
PM7_Chemical_Potential_ev	-3.964
PM7_Electronigativity_ev	3.964
PM7_Back_Donation_Energy_ev	-1.45925
PM7_Electrophilicity_ev	1.3460078807606648
OPENEYE_Name	~{N}-~{tert}-butylhydroxylamine
SMILES	CC(C)(C)NO
Canonical_SMILES	ONC(C)(C)C
InChI	1/C4H11NO/c1-4(2,3)5-6/h5-6H,1-3H3
InChI_3D	1S/C4H11NO/c1-4(2,3)5-6/h5-6H,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2,3)/rA:17nCCCCNOHHHHHHHHHHH/rB:;;s1s2s3;s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;s6;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;-.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.433,2.25,0;-.866,3,0;
Duplicates	DB16957
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16957.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16957.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16957.sdf