CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188438_s0_p0 (102766)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey MBBNCIKYWHIZGN-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 9

Unbranched_Chain 4

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 -5.12

logP 0.6949

PSA 86.63

MR 46.9153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.70839

PM7_Total_Energy_ev -2553.45171

PM7_Electronic_Energy_ev -13750.29955

PM7_Dipole_Debye 3.20159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev 0.416

PM7_COSMO_Area_square_ang 233

PM7_COSMO_Volue_cubic_ang 236.84

PM7_Electron_Affinity_ev -0.416

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 10.376

PM7_Global_Hardness_ev 5.188

PM7_Global_Softness_ev 0.19275250578257516

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.297

PM7_Electrophilicity_ev 2.1946784888203545

OPENEYE_Name (2~{S})-2-(carboxymethylamino)hexanoic acid

SMILES C(=O)(CNC(C(=O)O)CCCC)O

Canonical_SMILES CCCC[C@@H](C(=O)O)NCC(=O)O

InChI 1/C8H15NO4/c1-2-3-4-6(8(12)13)9-5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C8H15NO4/c1-2-3-4-6(8(12)13)9-5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1

AuxInfo 1/1/N:3,5,6,7,4,8,1,2,9,10,12,11,13/E:(10,11)(12,13)/F:3,5,6,7,4,8,1,2,9,12,10,13,11/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s6;s2s7;s4s8;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;/rC:;-3,-1.7321,0;-2,-5.7321,0;-.5,-.866,0;-2,-4.7321,0;-2,-3.7321,0;-2,-2.7321,0;-2,-1.7321,0;-1,-1.7321,0;1,0,0;-3.5,-2.5981,0;-.5,.866,0;-3.5,-.866,0;-2.5,-5.7321,0;-1.5,-5.7321,0;-2,-6.2321,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-4.7321,0;-2.5,-4.7321,0;-1.5,-3.7321,0;-2.5,-3.7321,0;-1.5,-2.7321,0;-2.5,-2.7321,0;-2,-1.2321,0;-.75,-2.1651,0;-.25,1.299,0;-4,-.866,0;

Duplicates ChEBI188438_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188438_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188438_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188438_s0_p0.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	MBBNCIKYWHIZGN-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	9
Unbranched_Chain	4
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	-5.12
logP	0.6949
PSA	86.63
MR	46.9153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.70839
PM7_Total_Energy_ev	-2553.45171
PM7_Electronic_Energy_ev	-13750.29955
PM7_Dipole_Debye	3.20159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	0.416
PM7_COSMO_Area_square_ang	233
PM7_COSMO_Volue_cubic_ang	236.84
PM7_Electron_Affinity_ev	-0.416
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	10.376
PM7_Global_Hardness_ev	5.188
PM7_Global_Softness_ev	0.19275250578257516
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.297
PM7_Electrophilicity_ev	2.1946784888203545
OPENEYE_Name	(2~{S})-2-(carboxymethylamino)hexanoic acid
SMILES	C(=O)(CNC(C(=O)O)CCCC)O
Canonical_SMILES	CCCC[C@@H](C(=O)O)NCC(=O)O
InChI	1/C8H15NO4/c1-2-3-4-6(8(12)13)9-5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C8H15NO4/c1-2-3-4-6(8(12)13)9-5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1
AuxInfo	1/1/N:3,5,6,7,4,8,1,2,9,10,12,11,13/E:(10,11)(12,13)/F:3,5,6,7,4,8,1,2,9,12,10,13,11/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s6;s2s7;s4s8;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;/rC:;-3,-1.7321,0;-2,-5.7321,0;-.5,-.866,0;-2,-4.7321,0;-2,-3.7321,0;-2,-2.7321,0;-2,-1.7321,0;-1,-1.7321,0;1,0,0;-3.5,-2.5981,0;-.5,.866,0;-3.5,-.866,0;-2.5,-5.7321,0;-1.5,-5.7321,0;-2,-6.2321,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-4.7321,0;-2.5,-4.7321,0;-1.5,-3.7321,0;-2.5,-3.7321,0;-1.5,-2.7321,0;-2.5,-2.7321,0;-2,-1.2321,0;-.75,-2.1651,0;-.25,1.299,0;-4,-.866,0;
Duplicates	ChEBI188438_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188438_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188438_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188438_s0_p0.sdf