CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29490_p0 (8683)

Formula C₇H₁₁NO₄

MW 173.17

InChIKey GSAKPGCLECHWSP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.78

logP -0.8495

PSA 103.78

MR 39.9778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.46365

PM7_Total_Energy_ev -2375.8143

PM7_Electronic_Energy_ev -12465.57495

PM7_Dipole_Debye 1.27101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.143

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 187.81

PM7_COSMO_Volue_cubic_ang 196.89

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 10.143

PM7_Energy_Gap_ev 9.412

PM7_Global_Hardness_ev 4.706

PM7_Global_Softness_ev 0.21249468763280918

PM7_Chemical_Potential_ev -5.437

PM7_Electronigativity_ev 5.437

PM7_Back_Donation_Energy_ev -1.1765

PM7_Electrophilicity_ev 3.1407744368890778

OPENEYE_Name (3~{R},4~{S},5~{R})-5-amino-3,4-dihydroxy-cyclohexene-1-carboxylic acid

SMILES C1=C(CC(C(C1O)O)N)C(=O)O

Canonical_SMILES O[C@H]1[C@H](N)CC(=C[C@H]1O)C(=O)O

InChI 1/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4-6,9-10H,1,8H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4-6,9-10H,1,8H2,(H,11,12)/t4-,5-,6+/m1/s1

AuxInfo 1/1/N:4,1,2,6,5,7,3,8,11,12,9,10/E:(11,12)/F:4,1,2,6,5,7,3,8,11,12,10,9/rA:23cCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s2;s2;s1;s4;s5s6;s6;d3;s3;s5;s7;s1;s4;s4;s5;s6;s7;s8;s8;s10;s11;s12;/rC:-.8675,.4975,0;;0,-1,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-.866,-1.5,0;.866,-1.5,0;-1.852,1.3271,0;-1.1275,3.3488,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.1526,3.5291,0;1.9652,3.2297,0;.866,-2,0;-2.1741,1.7095,0;-.9574,3.8189,0;

Duplicates ChEBI29490_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29490_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29490_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29490_p0.sdf

Formula	C₇H₁₁NO₄
MW	173.17
InChIKey	GSAKPGCLECHWSP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.78
logP	-0.8495
PSA	103.78
MR	39.9778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.46365
PM7_Total_Energy_ev	-2375.8143
PM7_Electronic_Energy_ev	-12465.57495
PM7_Dipole_Debye	1.27101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.143
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	187.81
PM7_COSMO_Volue_cubic_ang	196.89
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	10.143
PM7_Energy_Gap_ev	9.412
PM7_Global_Hardness_ev	4.706
PM7_Global_Softness_ev	0.21249468763280918
PM7_Chemical_Potential_ev	-5.437
PM7_Electronigativity_ev	5.437
PM7_Back_Donation_Energy_ev	-1.1765
PM7_Electrophilicity_ev	3.1407744368890778
OPENEYE_Name	(3~{R},4~{S},5~{R})-5-amino-3,4-dihydroxy-cyclohexene-1-carboxylic acid
SMILES	C1=C(CC(C(C1O)O)N)C(=O)O
Canonical_SMILES	O[C@H]1[C@H](N)CC(=C[C@H]1O)C(=O)O
InChI	1/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4-6,9-10H,1,8H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4-6,9-10H,1,8H2,(H,11,12)/t4-,5-,6+/m1/s1
AuxInfo	1/1/N:4,1,2,6,5,7,3,8,11,12,9,10/E:(11,12)/F:4,1,2,6,5,7,3,8,11,12,10,9/rA:23cCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s2;s2;s1;s4;s5s6;s6;d3;s3;s5;s7;s1;s4;s4;s5;s6;s7;s8;s8;s10;s11;s12;/rC:-.8675,.4975,0;;0,-1,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-.866,-1.5,0;.866,-1.5,0;-1.852,1.3271,0;-1.1275,3.3488,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.1526,3.5291,0;1.9652,3.2297,0;.866,-2,0;-2.1741,1.7095,0;-.9574,3.8189,0;
Duplicates	ChEBI29490_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29490_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29490_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29490_p0.sdf