CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183336 (98151)

Formula C₉H₁₇NO₄

MW 203.24

InChIKey QTEBFSANEDARCQ-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.6227

PSA 75.63

MR 51.4025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.08517

PM7_Total_Energy_ev -2703.67417

PM7_Electronic_Energy_ev -16654.42349

PM7_Dipole_Debye 2.27367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.837

PM7_LUMO_Energy_ev 0.554

PM7_COSMO_Area_square_ang 228.37

PM7_COSMO_Volue_cubic_ang 254.56

PM7_Electron_Affinity_ev -0.554

PM7_Ionization_Energy_ev 9.837

PM7_Energy_Gap_ev 10.391

PM7_Global_Hardness_ev 5.1955

PM7_Global_Softness_ev 0.192474256568184

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -1.298875

PM7_Electrophilicity_ev 2.0732867144644405

OPENEYE_Name 3-(methoxycarbonylamino)-2,2,3-trimethyl-butanoic acid

SMILES C(=O)(C(C)(C)C(C)(C)NC(=O)OC)O

Canonical_SMILES COC(=O)NC(C(C(=O)O)(C)C)(C)C

InChI 1/C9H17NO4/c1-8(2,6(11)12)9(3,4)10-7(13)14-5/h1-5H3,(H,10,13)(H,11,12)/f/h10-11H

InChI_3D 1S/C9H17NO4/c1-8(2,6(11)12)9(3,4)10-7(13)14-5/h1-5H3,(H,10,13)(H,11,12)

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,11,13,12,14/E:(1,2)(3,4)(11,12)/F:3,4,5,6,7,1,2,8,9,10,13,11,12,14/E:(1,2)(3,4)/rA:31nCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s3s4;s5s6s8;s2s9;d1;d2;s1;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s13;/rC:;-.134,-3.2321,0;-1.366,-.366,0;.366,-1.366,0;-1.866,-1.2321,0;-1.5,-2.5981,0;.7321,-4.7321,0;-.5,-.866,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-1,-3.7321,0;-.5,.866,0;.7321,-3.7321,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;1.2321,-4.7321,0;.2321,-4.7321,0;.7321,-5.2321,0;.299,-1.9821,0;-.25,1.299,0;

Duplicates ChEBI183336

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183336.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183336.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183336.sdf

Formula	C₉H₁₇NO₄
MW	203.24
InChIKey	QTEBFSANEDARCQ-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.6227
PSA	75.63
MR	51.4025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.08517
PM7_Total_Energy_ev	-2703.67417
PM7_Electronic_Energy_ev	-16654.42349
PM7_Dipole_Debye	2.27367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.837
PM7_LUMO_Energy_ev	0.554
PM7_COSMO_Area_square_ang	228.37
PM7_COSMO_Volue_cubic_ang	254.56
PM7_Electron_Affinity_ev	-0.554
PM7_Ionization_Energy_ev	9.837
PM7_Energy_Gap_ev	10.391
PM7_Global_Hardness_ev	5.1955
PM7_Global_Softness_ev	0.192474256568184
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-1.298875
PM7_Electrophilicity_ev	2.0732867144644405
OPENEYE_Name	3-(methoxycarbonylamino)-2,2,3-trimethyl-butanoic acid
SMILES	C(=O)(C(C)(C)C(C)(C)NC(=O)OC)O
Canonical_SMILES	COC(=O)NC(C(C(=O)O)(C)C)(C)C
InChI	1/C9H17NO4/c1-8(2,6(11)12)9(3,4)10-7(13)14-5/h1-5H3,(H,10,13)(H,11,12)/f/h10-11H
InChI_3D	1S/C9H17NO4/c1-8(2,6(11)12)9(3,4)10-7(13)14-5/h1-5H3,(H,10,13)(H,11,12)
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,11,13,12,14/E:(1,2)(3,4)(11,12)/F:3,4,5,6,7,1,2,8,9,10,13,11,12,14/E:(1,2)(3,4)/rA:31nCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s3s4;s5s6s8;s2s9;d1;d2;s1;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s13;/rC:;-.134,-3.2321,0;-1.366,-.366,0;.366,-1.366,0;-1.866,-1.2321,0;-1.5,-2.5981,0;.7321,-4.7321,0;-.5,-.866,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-1,-3.7321,0;-.5,.866,0;.7321,-3.7321,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;1.2321,-4.7321,0;.2321,-4.7321,0;.7321,-5.2321,0;.299,-1.9821,0;-.25,1.299,0;
Duplicates	ChEBI183336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183336.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183336.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183336.sdf