CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31885 (9869)

Formula C₈H₁₃NO₅

MW 203.19

InChIKey FTTGAAZKBNZDCZ-KPFGWCCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.43

logP 0.2215

PSA 103.7

MR 47.1153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.96321

PM7_Total_Energy_ev -2822.46714

PM7_Electronic_Energy_ev -15257.81135

PM7_Dipole_Debye 2.13962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.216

PM7_LUMO_Energy_ev 0.201

PM7_COSMO_Area_square_ang 233.45

PM7_COSMO_Volue_cubic_ang 241.34

PM7_Electron_Affinity_ev -0.201

PM7_Ionization_Energy_ev 10.216

PM7_Energy_Gap_ev 10.417

PM7_Global_Hardness_ev 5.2085

PM7_Global_Softness_ev 0.1919938561966017

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -1.302125

PM7_Electrophilicity_ev 2.4071283718920995

OPENEYE_Name (2~{S})-2-acetamidohexanedioic acid

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

Canonical_SMILES OC(=O)CCC[C@@H](C(=O)O)NC(=O)C

InChI 1/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H

InChI_3D 1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1

AuxInfo 1/1/N:4,6,7,5,1,8,2,3,9,10,11,13,12,14/E:(11,12)(13,14)/F:4,6,7,5,1,8,2,3,9,10,13,11,14,12/rA:27cCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s3s7;s1s8;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s14;/rC:;2,5.1962,0;-.866,2.2321,0;-.5,-.866,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;1.5,6.0622,0;-1.7321,1.7321,0;3,5.1962,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.067,4.5801,0;1.933,4.0801,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;3.25,5.6292,0;-1.299,3.4821,0;

Duplicates ChEBI31885

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31885.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31885.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31885.sdf

Formula	C₈H₁₃NO₅
MW	203.19
InChIKey	FTTGAAZKBNZDCZ-KPFGWCCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.43
logP	0.2215
PSA	103.7
MR	47.1153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.96321
PM7_Total_Energy_ev	-2822.46714
PM7_Electronic_Energy_ev	-15257.81135
PM7_Dipole_Debye	2.13962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.216
PM7_LUMO_Energy_ev	0.201
PM7_COSMO_Area_square_ang	233.45
PM7_COSMO_Volue_cubic_ang	241.34
PM7_Electron_Affinity_ev	-0.201
PM7_Ionization_Energy_ev	10.216
PM7_Energy_Gap_ev	10.417
PM7_Global_Hardness_ev	5.2085
PM7_Global_Softness_ev	0.1919938561966017
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-1.302125
PM7_Electrophilicity_ev	2.4071283718920995
OPENEYE_Name	(2~{S})-2-acetamidohexanedioic acid
SMILES	C(=O)(C)NC(C(=O)O)CCCC(=O)O
Canonical_SMILES	OC(=O)CCC[C@@H](C(=O)O)NC(=O)C
InChI	1/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H
InChI_3D	1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1
AuxInfo	1/1/N:4,6,7,5,1,8,2,3,9,10,11,13,12,14/E:(11,12)(13,14)/F:4,6,7,5,1,8,2,3,9,10,13,11,14,12/rA:27cCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s3s7;s1s8;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s14;/rC:;2,5.1962,0;-.866,2.2321,0;-.5,-.866,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;1.5,6.0622,0;-1.7321,1.7321,0;3,5.1962,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.067,4.5801,0;1.933,4.0801,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;3.25,5.6292,0;-1.299,3.4821,0;
Duplicates	ChEBI31885
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31885.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31885.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31885.sdf