CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195426 (108511)

Formula C₁₄H₁₉NO₄S

MW 297.37

InChIKey HZKUEMFRUVOFKX-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 4

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 2.1

logP 3.3694

PSA 100.93

MR 78.9775

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.81765

PM7_Total_Energy_ev -3521.49252

PM7_Electronic_Energy_ev -23484.54286

PM7_Dipole_Debye 2.84306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 329.07

PM7_COSMO_Volue_cubic_ang 358.48

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 2.4169115887504624

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

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

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

InChI 1/C14H19NO4S/c1-9-7-11(8-10(2)13(9)20-3)19-14(18)15-6-4-5-12(16)17/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)/f/h15-16H

InChI_3D 1S/C14H19NO4S/c1-9-7-11(8-10(2)13(9)20-3)19-14(18)15-6-4-5-12(16)17/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)

AuxInfo 1/1/N:9,10,11,13,12,14,1,2,3,4,5,7,6,8,15,16,18,17,19,20/E:(1,2)(7,8)(9,10)(16,17)/F:9,10,11,13,12,14,1,2,3,4,5,7,6,8,15,18,16,17,19,20/E:(1,2)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s3;s4;;s7;s12;s13;s8s14;d7;d8;s7;s5s8;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.3301,-4.5,0;.866,-1.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,3.5104,0;3.4641,-4,0;2.5981,-3.5,0;1.7321,-3,0;.866,-2.5,0;4.3301,-5.5,0;1.7321,-1,0;5.1962,-4,0;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;3.2141,-4.433,0;3.7141,-3.567,0;2.3481,-3.933,0;2.8481,-3.067,0;1.4821,-3.433,0;1.9821,-2.567,0;.433,-2.75,0;5.6292,-4.25,0;

Duplicates ChEBI195426

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195426.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195426.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195426.sdf

Formula	C₁₄H₁₉NO₄S
MW	297.37
InChIKey	HZKUEMFRUVOFKX-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	4
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	2.1
logP	3.3694
PSA	100.93
MR	78.9775
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.81765
PM7_Total_Energy_ev	-3521.49252
PM7_Electronic_Energy_ev	-23484.54286
PM7_Dipole_Debye	2.84306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	329.07
PM7_COSMO_Volue_cubic_ang	358.48
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	2.4169115887504624
OPENEYE_Name	4-[(3,5-dimethyl-4-methylsulfanyl-phenoxy)carbonylamino]butanoic acid
SMILES	c1c(c(c(cc1OC(=O)NCCCC(=O)O)C)SC)C
Canonical_SMILES	CSc1c(C)cc(cc1C)OC(=O)NCCCC(=O)O
InChI	1/C14H19NO4S/c1-9-7-11(8-10(2)13(9)20-3)19-14(18)15-6-4-5-12(16)17/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)/f/h15-16H
InChI_3D	1S/C14H19NO4S/c1-9-7-11(8-10(2)13(9)20-3)19-14(18)15-6-4-5-12(16)17/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)
AuxInfo	1/1/N:9,10,11,13,12,14,1,2,3,4,5,7,6,8,15,16,18,17,19,20/E:(1,2)(7,8)(9,10)(16,17)/F:9,10,11,13,12,14,1,2,3,4,5,7,6,8,15,18,16,17,19,20/E:(1,2)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s3;s4;;s7;s12;s13;s8s14;d7;d8;s7;s5s8;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.3301,-4.5,0;.866,-1.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,3.5104,0;3.4641,-4,0;2.5981,-3.5,0;1.7321,-3,0;.866,-2.5,0;4.3301,-5.5,0;1.7321,-1,0;5.1962,-4,0;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;3.2141,-4.433,0;3.7141,-3.567,0;2.3481,-3.933,0;2.8481,-3.067,0;1.4821,-3.433,0;1.9821,-2.567,0;.433,-2.75,0;5.6292,-4.25,0;
Duplicates	ChEBI195426
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195426.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195426.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195426.sdf