CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192724_p0 (106279)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey JQNOJPRGXMMBQO-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

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 -5.43

logP 0.5508

PSA 86.63

MR 46.9153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.27217

PM7_Total_Energy_ev -2553.46887

PM7_Electronic_Energy_ev -13978.65872

PM7_Dipole_Debye 3.11826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev 0.646

PM7_COSMO_Area_square_ang 227.1

PM7_COSMO_Volue_cubic_ang 238.34

PM7_Electron_Affinity_ev -0.646

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 10.246

PM7_Global_Hardness_ev 5.123

PM7_Global_Softness_ev 0.19519812609798945

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -1.28075

PM7_Electrophilicity_ev 1.9562296505953543

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

SMILES C(=O)(CCNC(C(=O)O)C(C)C)O

Canonical_SMILES OC(=O)CCN[C@H](C(=O)O)C(C)C

InChI 1/C8H15NO4/c1-5(2)7(8(12)13)9-4-3-6(10)11/h5,7,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C8H15NO4/c1-5(2)7(8(12)13)9-4-3-6(10)11/h5,7,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1

AuxInfo 1/1/N:3,4,5,6,8,1,7,2,9,10,12,11,13/E:(1,2)(10,11)(12,13)/F:3,4,5,6,8,1,7,2,9,12,10,13,11/E:(1,2)/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s3s4s7;s6s7;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s13;/rC:;-1.866,-3.9641,0;.366,-3.8301,0;.7321,-2.4641,0;-.5,-.866,0;-1,-1.7321,0;-1,-3.4641,0;-.134,-2.9641,0;-1.5,-2.5981,0;1,0,0;-2.7321,-3.4641,0;-.5,.866,0;-1.866,-4.9641,0;.799,-3.5801,0;-.067,-4.0801,0;.616,-4.2631,0;.9821,-2.8971,0;.4821,-2.0311,0;1.1651,-2.2141,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.75,-3.8971,0;-.384,-2.5311,0;-2,-2.5981,0;-.25,1.299,0;-2.299,-5.2141,0;

Duplicates ChEBI192724_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192724_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192724_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192724_p0.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	JQNOJPRGXMMBQO-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
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	-5.43
logP	0.5508
PSA	86.63
MR	46.9153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.27217
PM7_Total_Energy_ev	-2553.46887
PM7_Electronic_Energy_ev	-13978.65872
PM7_Dipole_Debye	3.11826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	0.646
PM7_COSMO_Area_square_ang	227.1
PM7_COSMO_Volue_cubic_ang	238.34
PM7_Electron_Affinity_ev	-0.646
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	10.246
PM7_Global_Hardness_ev	5.123
PM7_Global_Softness_ev	0.19519812609798945
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-1.28075
PM7_Electrophilicity_ev	1.9562296505953543
OPENEYE_Name	(2~{S})-2-(2-carboxyethylamino)-3-methyl-butanoic acid
SMILES	C(=O)(CCNC(C(=O)O)C(C)C)O
Canonical_SMILES	OC(=O)CCN[C@H](C(=O)O)C(C)C
InChI	1/C8H15NO4/c1-5(2)7(8(12)13)9-4-3-6(10)11/h5,7,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C8H15NO4/c1-5(2)7(8(12)13)9-4-3-6(10)11/h5,7,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1
AuxInfo	1/1/N:3,4,5,6,8,1,7,2,9,10,12,11,13/E:(1,2)(10,11)(12,13)/F:3,4,5,6,8,1,7,2,9,12,10,13,11/E:(1,2)/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s3s4s7;s6s7;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s13;/rC:;-1.866,-3.9641,0;.366,-3.8301,0;.7321,-2.4641,0;-.5,-.866,0;-1,-1.7321,0;-1,-3.4641,0;-.134,-2.9641,0;-1.5,-2.5981,0;1,0,0;-2.7321,-3.4641,0;-.5,.866,0;-1.866,-4.9641,0;.799,-3.5801,0;-.067,-4.0801,0;.616,-4.2631,0;.9821,-2.8971,0;.4821,-2.0311,0;1.1651,-2.2141,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.75,-3.8971,0;-.384,-2.5311,0;-2,-2.5981,0;-.25,1.299,0;-2.299,-5.2141,0;
Duplicates	ChEBI192724_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192724_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192724_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192724_p0.sdf