CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191134_s0 (104995)

Formula C₉H₁₇NO₆S

MW 267.3

InChIKey QGRUOXFPDCTBCA-ZNJUECTONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.8

logP -1.5861

PSA 152.39

MR 61.2269

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.9892

PM7_Total_Energy_ev -3470.59432

PM7_Electronic_Energy_ev -20900.42941

PM7_Dipole_Debye 3.4844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 282.48

PM7_COSMO_Volue_cubic_ang 308.64

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 2.6388188658090406

OPENEYE_Name (2~{R})-2-acetamido-3-[(2~{S},3~{S})-2,3,4-trihydroxybutyl]sulfanyl-propanoic acid

SMILES C(=O)(C)NC(C(=O)O)CSCC(C(CO)O)O

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

InChI 1/C9H17NO6S/c1-5(12)10-6(9(15)16)3-17-4-8(14)7(13)2-11/h6-8,11,13-14H,2-4H2,1H3,(H,10,12)(H,15,16)/f/h10,15H

InChI_3D 1S/C9H17NO6S/c1-5(12)10-6(9(15)16)3-17-4-8(14)7(13)2-11/h6-8,11,13-14H,2-4H2,1H3,(H,10,12)(H,15,16)/t6-,7-,8+/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,8,9,2,10,14,11,15,16,12,13,17/E:(15,16)/F:3,4,5,6,1,7,8,9,2,10,14,11,15,16,13,12,17/rA:34cCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHH/rB:;s1;;;;s2s5;s4;s6s8;s1s7;d1;d2;s2;s4;s8;s9;s5s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;-.866,2.2321,0;-.5,-.866,0;3,6.9282,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2.5,6.0622,0;2,5.1962,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;3.5,7.7942,0;1.634,6.5622,0;2.866,4.6962,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.433,6.6782,0;2.567,7.1782,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;2.933,5.8122,0;1.567,5.4462,0;-1,.866,0;-1.299,3.4821,0;4,7.7942,0;1.634,7.0622,0;2.866,4.1962,0;

Duplicates ChEBI191134_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191134_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191134_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191134_s0.sdf

Formula	C₉H₁₇NO₆S
MW	267.3
InChIKey	QGRUOXFPDCTBCA-ZNJUECTONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.8
logP	-1.5861
PSA	152.39
MR	61.2269
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.9892
PM7_Total_Energy_ev	-3470.59432
PM7_Electronic_Energy_ev	-20900.42941
PM7_Dipole_Debye	3.4844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	282.48
PM7_COSMO_Volue_cubic_ang	308.64
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	2.6388188658090406
OPENEYE_Name	(2~{R})-2-acetamido-3-[(2~{S},3~{S})-2,3,4-trihydroxybutyl]sulfanyl-propanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CSCC(C(CO)O)O
Canonical_SMILES	OC[C@@H]([C@@H](CSC[C@@H](C(=O)O)NC(=O)C)O)O
InChI	1/C9H17NO6S/c1-5(12)10-6(9(15)16)3-17-4-8(14)7(13)2-11/h6-8,11,13-14H,2-4H2,1H3,(H,10,12)(H,15,16)/f/h10,15H
InChI_3D	1S/C9H17NO6S/c1-5(12)10-6(9(15)16)3-17-4-8(14)7(13)2-11/h6-8,11,13-14H,2-4H2,1H3,(H,10,12)(H,15,16)/t6-,7-,8+/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,8,9,2,10,14,11,15,16,12,13,17/E:(15,16)/F:3,4,5,6,1,7,8,9,2,10,14,11,15,16,13,12,17/rA:34cCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHH/rB:;s1;;;;s2s5;s4;s6s8;s1s7;d1;d2;s2;s4;s8;s9;s5s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;-.866,2.2321,0;-.5,-.866,0;3,6.9282,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2.5,6.0622,0;2,5.1962,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;3.5,7.7942,0;1.634,6.5622,0;2.866,4.6962,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.433,6.6782,0;2.567,7.1782,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;2.933,5.8122,0;1.567,5.4462,0;-1,.866,0;-1.299,3.4821,0;4,7.7942,0;1.634,7.0622,0;2.866,4.1962,0;
Duplicates	ChEBI191134_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191134_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191134_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191134_s0.sdf