CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21565 (7341)

Formula C₇H₁₃NO₃

MW 159.18

InChIKey IHYJTAOFMMMOPX-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 0.6226

PSA 66.4

MR 40.5365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.29108

PM7_Total_Energy_ev -2108.65364

PM7_Electronic_Energy_ev -11095.50259

PM7_Dipole_Debye 3.97033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.992

PM7_LUMO_Energy_ev 0.378

PM7_COSMO_Area_square_ang 193.96

PM7_COSMO_Volue_cubic_ang 204.6

PM7_Electron_Affinity_ev -0.378

PM7_Ionization_Energy_ev 9.992

PM7_Energy_Gap_ev 10.37

PM7_Global_Hardness_ev 5.185

PM7_Global_Softness_ev 0.19286403085824494

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.29625

PM7_Electrophilicity_ev 2.228278592092575

OPENEYE_Name (2~{S})-2-acetamido-3-methyl-butanoic acid

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

Canonical_SMILES CC(=O)N[C@H](C(=O)O)C(C)C

InChI 1/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m0/s1

AuxInfo 1/1/N:4,5,3,7,1,6,2,8,9,10,11/E:(1,2)(10,11)/F:4,5,3,7,1,6,2,8,9,11,10/E:(1,2)/rA:24cCCCCCCCNOOOHHHHHHHHHHHHH/rB:;s1;;;s2;s4s5s6;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s11;/rC:;-.866,2.2321,0;-.5,-.866,0;1.366,2.0981,0;1.7321,.7321,0;0,1.7321,0;.866,1.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;.25,2.1651,0;.616,.799,0;-1,.866,0;-1.299,3.4821,0;

Duplicates ChEBI21565;ChEBI169985_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21565.sdf

Formula	C₇H₁₃NO₃
MW	159.18
InChIKey	IHYJTAOFMMMOPX-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	0.6226
PSA	66.4
MR	40.5365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.29108
PM7_Total_Energy_ev	-2108.65364
PM7_Electronic_Energy_ev	-11095.50259
PM7_Dipole_Debye	3.97033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.992
PM7_LUMO_Energy_ev	0.378
PM7_COSMO_Area_square_ang	193.96
PM7_COSMO_Volue_cubic_ang	204.6
PM7_Electron_Affinity_ev	-0.378
PM7_Ionization_Energy_ev	9.992
PM7_Energy_Gap_ev	10.37
PM7_Global_Hardness_ev	5.185
PM7_Global_Softness_ev	0.19286403085824494
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.29625
PM7_Electrophilicity_ev	2.228278592092575
OPENEYE_Name	(2~{S})-2-acetamido-3-methyl-butanoic acid
SMILES	C(=O)(C)NC(C(=O)O)C(C)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)C(C)C
InChI	1/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m0/s1
AuxInfo	1/1/N:4,5,3,7,1,6,2,8,9,10,11/E:(1,2)(10,11)/F:4,5,3,7,1,6,2,8,9,11,10/E:(1,2)/rA:24cCCCCCCCNOOOHHHHHHHHHHHHH/rB:;s1;;;s2;s4s5s6;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s11;/rC:;-.866,2.2321,0;-.5,-.866,0;1.366,2.0981,0;1.7321,.7321,0;0,1.7321,0;.866,1.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;.25,2.1651,0;.616,.799,0;-1,.866,0;-1.299,3.4821,0;
Duplicates	ChEBI21565;ChEBI169985_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21565.sdf