CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195430 (108513)

Formula C₁₃H₁₇NO₄S

MW 283.34

InChIKey IVVMUAIYUQYOFR-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.9793

PSA 100.93

MR 74.1705

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.82857

PM7_Total_Energy_ev -3371.57898

PM7_Electronic_Energy_ev -21821.12819

PM7_Dipole_Debye 2.36858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 309.22

PM7_COSMO_Volue_cubic_ang 335.67

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 2.406499722530522

OPENEYE_Name 3-[(3,5-dimethyl-4-methylsulfanyl-phenoxy)carbonylamino]propanoic acid

SMILES c1c(c(c(cc1OC(=O)NCCC(=O)O)C)SC)C

Canonical_SMILES CSc1c(C)cc(cc1C)OC(=O)NCCC(=O)O

InChI 1/C13H17NO4S/c1-8-6-10(7-9(2)12(8)19-3)18-13(17)14-5-4-11(15)16/h6-7H,4-5H2,1-3H3,(H,14,17)(H,15,16)/f/h14-15H

InChI_3D 1S/C13H17NO4S/c1-8-6-10(7-9(2)12(8)19-3)18-13(17)14-5-4-11(15)16/h6-7H,4-5H2,1-3H3,(H,14,17)(H,15,16)

AuxInfo 1/1/N:9,10,11,12,13,1,2,3,4,5,7,6,8,14,15,17,16,18,19/E:(1,2)(6,7)(8,9)(15,16)/F:9,10,11,12,13,1,2,3,4,5,7,6,8,14,17,15,16,18,19/E:(1,2)(6,7)(8,9)/rA:36nCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s3;s4;;s7;s12;s8s13;d7;d8;s7;s5s8;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.4641,-4,0;.866,-1.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,3.5104,0;2.5981,-3.5,0;1.7321,-3,0;.866,-2.5,0;3.4641,-5,0;1.7321,-1,0;4.3301,-3.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.3481,-3.933,0;2.8481,-3.067,0;1.4821,-3.433,0;1.9821,-2.567,0;.433,-2.75,0;4.7631,-3.75,0;

Duplicates ChEBI195430

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195430.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195430.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195430.sdf

Formula	C₁₃H₁₇NO₄S
MW	283.34
InChIKey	IVVMUAIYUQYOFR-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.9793
PSA	100.93
MR	74.1705
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.82857
PM7_Total_Energy_ev	-3371.57898
PM7_Electronic_Energy_ev	-21821.12819
PM7_Dipole_Debye	2.36858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	309.22
PM7_COSMO_Volue_cubic_ang	335.67
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	2.406499722530522
OPENEYE_Name	3-[(3,5-dimethyl-4-methylsulfanyl-phenoxy)carbonylamino]propanoic acid
SMILES	c1c(c(c(cc1OC(=O)NCCC(=O)O)C)SC)C
Canonical_SMILES	CSc1c(C)cc(cc1C)OC(=O)NCCC(=O)O
InChI	1/C13H17NO4S/c1-8-6-10(7-9(2)12(8)19-3)18-13(17)14-5-4-11(15)16/h6-7H,4-5H2,1-3H3,(H,14,17)(H,15,16)/f/h14-15H
InChI_3D	1S/C13H17NO4S/c1-8-6-10(7-9(2)12(8)19-3)18-13(17)14-5-4-11(15)16/h6-7H,4-5H2,1-3H3,(H,14,17)(H,15,16)
AuxInfo	1/1/N:9,10,11,12,13,1,2,3,4,5,7,6,8,14,15,17,16,18,19/E:(1,2)(6,7)(8,9)(15,16)/F:9,10,11,12,13,1,2,3,4,5,7,6,8,14,17,15,16,18,19/E:(1,2)(6,7)(8,9)/rA:36nCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s3;s4;;s7;s12;s8s13;d7;d8;s7;s5s8;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.4641,-4,0;.866,-1.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,3.5104,0;2.5981,-3.5,0;1.7321,-3,0;.866,-2.5,0;3.4641,-5,0;1.7321,-1,0;4.3301,-3.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.3481,-3.933,0;2.8481,-3.067,0;1.4821,-3.433,0;1.9821,-2.567,0;.433,-2.75,0;4.7631,-3.75,0;
Duplicates	ChEBI195430
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195430.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195430.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195430.sdf