CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103200_s0 (3308)

Formula C₁₀H₁₉NO₄

MW 217.26

InChIKey NZVNWWNLDSMXQI-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.4982

PSA 75.63

MR 54.9402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.77892

PM7_Total_Energy_ev -2851.90903

PM7_Electronic_Energy_ev -18498.88567

PM7_Dipole_Debye 1.6759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev 0.524

PM7_COSMO_Area_square_ang 245.86

PM7_COSMO_Volue_cubic_ang 283.83

PM7_Electron_Affinity_ev -0.524

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 10.033

PM7_Global_Hardness_ev 5.0165

PM7_Global_Softness_ev 0.1993421708362404

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -1.254125

PM7_Electrophilicity_ev 2.0116172879497656

OPENEYE_Name ethyl (2~{R})-2-(hydroxycarbamoyl)-2,4-dimethyl-pentanoate

SMILES C(=O)(C(C(=O)OCC)(C)CC(C)C)NO

Canonical_SMILES CCOC(=O)[C@@](C(=O)NO)(CC(C)C)C

InChI 1/C10H19NO4/c1-5-15-9(13)10(4,6-7(2)3)8(12)11-14/h7,14H,5-6H2,1-4H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H19NO4/c1-5-15-9(13)10(4,6-7(2)3)8(12)11-14/h7,14H,5-6H2,1-4H3,(H,11,12)/t10-/m1/s1

AuxInfo 1/1/N:3,4,5,6,8,7,9,1,2,10,11,12,13,14,15/E:(2,3)/F:m/E:m/rA:34cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s5s7;s1s2s6s7;s1;d1;d2;s11;s2s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s11;s14;/rC:;-1,-1.7321,0;-3,-3.4641,0;-2.7321,-.7321,0;-3.0981,.634,0;.366,-1.366,0;-1.366,-.366,0;-2.5,-2.5981,0;-2.2321,.134,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,-2.5981,0;0,1.7321,0;-2,-1.7321,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-2.299,-.9821,0;-3.1651,-.4821,0;-2.9821,-1.1651,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-1.9821,.567,0;-1,.866,0;-.25,2.1651,0;

Duplicates CHEMBL103200_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103200_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103200_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103200_s0.sdf

Formula	C₁₀H₁₉NO₄
MW	217.26
InChIKey	NZVNWWNLDSMXQI-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.4982
PSA	75.63
MR	54.9402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.77892
PM7_Total_Energy_ev	-2851.90903
PM7_Electronic_Energy_ev	-18498.88567
PM7_Dipole_Debye	1.6759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	0.524
PM7_COSMO_Area_square_ang	245.86
PM7_COSMO_Volue_cubic_ang	283.83
PM7_Electron_Affinity_ev	-0.524
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	10.033
PM7_Global_Hardness_ev	5.0165
PM7_Global_Softness_ev	0.1993421708362404
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-1.254125
PM7_Electrophilicity_ev	2.0116172879497656
OPENEYE_Name	ethyl (2~{R})-2-(hydroxycarbamoyl)-2,4-dimethyl-pentanoate
SMILES	C(=O)(C(C(=O)OCC)(C)CC(C)C)NO
Canonical_SMILES	CCOC(=O)[C@@](C(=O)NO)(CC(C)C)C
InChI	1/C10H19NO4/c1-5-15-9(13)10(4,6-7(2)3)8(12)11-14/h7,14H,5-6H2,1-4H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H19NO4/c1-5-15-9(13)10(4,6-7(2)3)8(12)11-14/h7,14H,5-6H2,1-4H3,(H,11,12)/t10-/m1/s1
AuxInfo	1/1/N:3,4,5,6,8,7,9,1,2,10,11,12,13,14,15/E:(2,3)/F:m/E:m/rA:34cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s5s7;s1s2s6s7;s1;d1;d2;s11;s2s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s11;s14;/rC:;-1,-1.7321,0;-3,-3.4641,0;-2.7321,-.7321,0;-3.0981,.634,0;.366,-1.366,0;-1.366,-.366,0;-2.5,-2.5981,0;-2.2321,.134,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,-2.5981,0;0,1.7321,0;-2,-1.7321,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-2.299,-.9821,0;-3.1651,-.4821,0;-2.9821,-1.1651,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-1.9821,.567,0;-1,.866,0;-.25,2.1651,0;
Duplicates	CHEMBL103200_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103200_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103200_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103200_s0.sdf