CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195428 (108512)

Formula C₁₆H₂₃NO₄S

MW 325.42

InChIKey PSMYXMORWQMSRL-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 6

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 3.09

logP 4.1496

PSA 100.93

MR 88.5915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.42544

PM7_Total_Energy_ev -3821.43869

PM7_Electronic_Energy_ev -26742.18772

PM7_Dipole_Debye 3.15989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 369.88

PM7_COSMO_Volue_cubic_ang 403.2

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 2.3792282795963575

OPENEYE_Name 6-[(3,5-dimethyl-4-methylsulfanyl-phenoxy)carbonylamino]hexanoic acid

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

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

InChI 1/C16H23NO4S/c1-11-9-13(10-12(2)15(11)22-3)21-16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)/f/h17-18H

InChI_3D 1S/C16H23NO4S/c1-11-9-13(10-12(2)15(11)22-3)21-16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)

AuxInfo 1/1/N:9,10,11,14,13,15,12,16,1,2,3,4,5,7,6,8,17,18,20,19,21,22/E:(1,2)(9,10)(11,12)(18,19)/F:9,10,11,14,13,15,12,16,1,2,3,4,5,7,6,8,17,20,18,19,21,22/E:(1,2)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s3;s4;;s7;s12;s13;s14;s15;s8s16;d7;d8;s7;s5s8;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.0622,-5.5,0;.866,-1.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,3.5104,0;5.1962,-5,0;4.3301,-4.5,0;3.4641,-4,0;2.5981,-3.5,0;1.7321,-3,0;.866,-2.5,0;6.0622,-6.5,0;1.7321,-1,0;6.9282,-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;4.9462,-5.433,0;5.4462,-4.567,0;4.0801,-4.933,0;4.5801,-4.067,0;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;7.3612,-5.25,0;

Duplicates ChEBI195428

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195428.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195428.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195428.sdf

Formula	C₁₆H₂₃NO₄S
MW	325.42
InChIKey	PSMYXMORWQMSRL-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	6
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	3.09
logP	4.1496
PSA	100.93
MR	88.5915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.42544
PM7_Total_Energy_ev	-3821.43869
PM7_Electronic_Energy_ev	-26742.18772
PM7_Dipole_Debye	3.15989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	369.88
PM7_COSMO_Volue_cubic_ang	403.2
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	2.3792282795963575
OPENEYE_Name	6-[(3,5-dimethyl-4-methylsulfanyl-phenoxy)carbonylamino]hexanoic acid
SMILES	c1c(c(c(cc1OC(=O)NCCCCCC(=O)O)C)SC)C
Canonical_SMILES	CSc1c(C)cc(cc1C)OC(=O)NCCCCCC(=O)O
InChI	1/C16H23NO4S/c1-11-9-13(10-12(2)15(11)22-3)21-16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)/f/h17-18H
InChI_3D	1S/C16H23NO4S/c1-11-9-13(10-12(2)15(11)22-3)21-16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)
AuxInfo	1/1/N:9,10,11,14,13,15,12,16,1,2,3,4,5,7,6,8,17,18,20,19,21,22/E:(1,2)(9,10)(11,12)(18,19)/F:9,10,11,14,13,15,12,16,1,2,3,4,5,7,6,8,17,20,18,19,21,22/E:(1,2)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s3;s4;;s7;s12;s13;s14;s15;s8s16;d7;d8;s7;s5s8;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.0622,-5.5,0;.866,-1.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,3.5104,0;5.1962,-5,0;4.3301,-4.5,0;3.4641,-4,0;2.5981,-3.5,0;1.7321,-3,0;.866,-2.5,0;6.0622,-6.5,0;1.7321,-1,0;6.9282,-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;4.9462,-5.433,0;5.4462,-4.567,0;4.0801,-4.933,0;4.5801,-4.067,0;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;7.3612,-5.25,0;
Duplicates	ChEBI195428
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195428.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195428.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195428.sdf