CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18103_p0 (6826)

Formula C₁₀H₁₃NO₆S

MW 275.28

InChIKey VBDFIILFQPTRLI-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 1.6921

PSA 124.3

MR 62.0422

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.33813

PM7_Total_Energy_ev -3538.28387

PM7_Electronic_Energy_ev -21263.69431

PM7_Dipole_Debye 4.1986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 274.87

PM7_COSMO_Volue_cubic_ang 298.39

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 9.079

PM7_Global_Hardness_ev 4.5395

PM7_Global_Softness_ev 0.22028857803722876

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -1.134875

PM7_Electrophilicity_ev 2.8553114054411277

OPENEYE_Name methyl (2~{S})-2-amino-3-(4-sulfooxyphenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)OC)N)OS(=O)(=O)O

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)N

InChI 1/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/f/h13H

InChI_3D 1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,10,7,11,12,13,14,15,17,16,18/E:(2,3)(4,5)(13,14,15)/F:8,1,2,3,4,9,5,6,10,7,11,12,15,13,14,17,16,18/E:(2,3)(4,5)(14,15)/CRV:18.6/rA:31cCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;d7;;;;s6;s7s8;d13d14s15s16;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-2.5,-2.866,0;0,-1,0;0,-2,0;0,-3,0;-1.5,-1.134,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-1.5,-2.866,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-2.1651,4.5104,0;

Duplicates ChEBI18103_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18103_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18103_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18103_p0.sdf

Formula	C₁₀H₁₃NO₆S
MW	275.28
InChIKey	VBDFIILFQPTRLI-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	1.6921
PSA	124.3
MR	62.0422
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.33813
PM7_Total_Energy_ev	-3538.28387
PM7_Electronic_Energy_ev	-21263.69431
PM7_Dipole_Debye	4.1986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	274.87
PM7_COSMO_Volue_cubic_ang	298.39
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	9.079
PM7_Global_Hardness_ev	4.5395
PM7_Global_Softness_ev	0.22028857803722876
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-1.134875
PM7_Electrophilicity_ev	2.8553114054411277
OPENEYE_Name	methyl (2~{S})-2-amino-3-(4-sulfooxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OC)N)OS(=O)(=O)O
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)N
InChI	1/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/f/h13H
InChI_3D	1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,10,7,11,12,13,14,15,17,16,18/E:(2,3)(4,5)(13,14,15)/F:8,1,2,3,4,9,5,6,10,7,11,12,15,13,14,17,16,18/E:(2,3)(4,5)(14,15)/CRV:18.6/rA:31cCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;d7;;;;s6;s7s8;d13d14s15s16;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-2.5,-2.866,0;0,-1,0;0,-2,0;0,-3,0;-1.5,-1.134,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-1.5,-2.866,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-2.1651,4.5104,0;
Duplicates	ChEBI18103_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18103_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18103_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18103_p0.sdf