CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178214_s0 (94351)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey IJKKTQLUXOILBQ-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP -0.0165

PSA 86.63

MR 46.5053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.66725

PM7_Total_Energy_ev -2553.7866

PM7_Electronic_Energy_ev -14480.65676

PM7_Dipole_Debye 3.56434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.261

PM7_LUMO_Energy_ev 0.226

PM7_COSMO_Area_square_ang 219.07

PM7_COSMO_Volue_cubic_ang 236.44

PM7_Electron_Affinity_ev -0.226

PM7_Ionization_Energy_ev 10.261

PM7_Energy_Gap_ev 10.487

PM7_Global_Hardness_ev 5.2435

PM7_Global_Softness_ev 0.19071231047964146

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -1.310875

PM7_Electrophilicity_ev 2.400620410985029

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-hydroxypropanoyl]amino]-3-methyl-butanoic acid

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

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

InChI 1/C8H15NO4/c1-4(2)6(8(12)13)9-7(11)5(3)10/h4-6,10H,1-3H3,(H,9,11)(H,12,13)/f/h9,12H

InChI_3D 1S/C8H15NO4/c1-4(2)6(8(12)13)9-7(11)5(3)10/h4-6,10H,1-3H3,(H,9,11)(H,12,13)/t5-,6-/m0/s1

AuxInfo 1/1/N:4,5,3,8,6,7,1,2,9,13,10,11,12/E:(1,2)(12,13)/F:4,5,3,8,6,7,1,2,9,13,10,12,11/E:(1,2)/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;;s1s3;s2;s4s5s7;s1s7;d1;d2;s2;s6;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s12;s13;/rC:;-.866,2.2321,0;.366,-1.366,0;1.366,2.0981,0;1.7321,.7321,0;-.5,-.866,0;0,1.7321,0;.866,1.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-1.366,-.366,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.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;-.75,-1.299,0;.25,2.1651,0;.616,.799,0;-1,.866,0;-1.299,3.4821,0;-1.799,-.616,0;

Duplicates ChEBI178214_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178214_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178214_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178214_s0.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	IJKKTQLUXOILBQ-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	-0.0165
PSA	86.63
MR	46.5053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.66725
PM7_Total_Energy_ev	-2553.7866
PM7_Electronic_Energy_ev	-14480.65676
PM7_Dipole_Debye	3.56434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.261
PM7_LUMO_Energy_ev	0.226
PM7_COSMO_Area_square_ang	219.07
PM7_COSMO_Volue_cubic_ang	236.44
PM7_Electron_Affinity_ev	-0.226
PM7_Ionization_Energy_ev	10.261
PM7_Energy_Gap_ev	10.487
PM7_Global_Hardness_ev	5.2435
PM7_Global_Softness_ev	0.19071231047964146
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-1.310875
PM7_Electrophilicity_ev	2.400620410985029
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-hydroxypropanoyl]amino]-3-methyl-butanoic acid
SMILES	C(=O)(C(C)O)NC(C(=O)O)C(C)C
Canonical_SMILES	C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)O
InChI	1/C8H15NO4/c1-4(2)6(8(12)13)9-7(11)5(3)10/h4-6,10H,1-3H3,(H,9,11)(H,12,13)/f/h9,12H
InChI_3D	1S/C8H15NO4/c1-4(2)6(8(12)13)9-7(11)5(3)10/h4-6,10H,1-3H3,(H,9,11)(H,12,13)/t5-,6-/m0/s1
AuxInfo	1/1/N:4,5,3,8,6,7,1,2,9,13,10,11,12/E:(1,2)(12,13)/F:4,5,3,8,6,7,1,2,9,13,10,12,11/E:(1,2)/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;;s1s3;s2;s4s5s7;s1s7;d1;d2;s2;s6;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s12;s13;/rC:;-.866,2.2321,0;.366,-1.366,0;1.366,2.0981,0;1.7321,.7321,0;-.5,-.866,0;0,1.7321,0;.866,1.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-1.366,-.366,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.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;-.75,-1.299,0;.25,2.1651,0;.616,.799,0;-1,.866,0;-1.299,3.4821,0;-1.799,-.616,0;
Duplicates	ChEBI178214_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178214_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178214_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178214_s0.sdf