CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32350 (10256)

Formula C₁₀H₂₁NO₂

MW 187.28

InChIKey QZXOLBPUAUOQFB-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.0234

PSA 49.33

MR 53.9152

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.65977

PM7_Total_Energy_ev -2288.60197

PM7_Electronic_Energy_ev -12940.75721

PM7_Dipole_Debye 3.77442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev 0.6

PM7_COSMO_Area_square_ang 265

PM7_COSMO_Volue_cubic_ang 264.26

PM7_Electron_Affinity_ev -0.6

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 10.145

PM7_Global_Hardness_ev 5.0725

PM7_Global_Softness_ev 0.19714144898965008

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -1.268125

PM7_Electrophilicity_ev 1.971735460818137

OPENEYE_Name decanehydroxamic acid

SMILES C(=O)(CCCCCCCCC)NO

Canonical_SMILES CCCCCCCCCC(=O)NO

InChI 1/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)

AuxInfo 1/1/N:2,4,6,8,10,9,7,5,3,1,11,12,13/F:m/rA:34nCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1;d1;s11;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;0,1.7321,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1,.866,0;-.25,2.1651,0;

Duplicates ChEBI32350

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32350.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32350.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32350.sdf

Formula	C₁₀H₂₁NO₂
MW	187.28
InChIKey	QZXOLBPUAUOQFB-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.0234
PSA	49.33
MR	53.9152
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.65977
PM7_Total_Energy_ev	-2288.60197
PM7_Electronic_Energy_ev	-12940.75721
PM7_Dipole_Debye	3.77442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	0.6
PM7_COSMO_Area_square_ang	265
PM7_COSMO_Volue_cubic_ang	264.26
PM7_Electron_Affinity_ev	-0.6
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	10.145
PM7_Global_Hardness_ev	5.0725
PM7_Global_Softness_ev	0.19714144898965008
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-1.268125
PM7_Electrophilicity_ev	1.971735460818137
OPENEYE_Name	decanehydroxamic acid
SMILES	C(=O)(CCCCCCCCC)NO
Canonical_SMILES	CCCCCCCCCC(=O)NO
InChI	1/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)
AuxInfo	1/1/N:2,4,6,8,10,9,7,5,3,1,11,12,13/F:m/rA:34nCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1;d1;s11;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;0,1.7321,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1,.866,0;-.25,2.1651,0;
Duplicates	ChEBI32350
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32350.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32350.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32350.sdf