CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194360 (107608)

Formula C₁₂H₁₅NO₃S

MW 253.32

InChIKey BJUXDERNWYKSIQ-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.9

PSA 91.7

MR 67.8075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.45045

PM7_Total_Energy_ev -2925.95916

PM7_Electronic_Energy_ev -17842.1299

PM7_Dipole_Debye 2.3646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.19

PM7_COSMO_Area_square_ang 284.87

PM7_COSMO_Volue_cubic_ang 305.27

PM7_Electron_Affinity_ev 0.19

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 2.3252351008916

OPENEYE_Name (2~{R})-2-acetamido-3-benzylsulfanyl-propanoic acid

SMILES c1ccc(cc1)CSCC(C(=O)O)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)O)CSCc1ccccc1

InChI 1/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,5,10,11,7,6,12,8,13,14,15,16,17/E:(3,4)(5,6)(15,16)/F:9,1,2,3,4,5,10,11,7,6,12,8,13,14,16,15,17/E:(3,4)(5,6)/rA:32cCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6;;s8s11;s7s12;d7;d8;s8;s10s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,5.1444,0;0,7.0104,0;2.5,5.1444,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;1,6.0104,0;1,4.2783,0;.866,7.5104,0;-.866,7.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,4.6444,0;2.5,5.6444,0;3,5.1444,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;1.25,6.4434,0;-.866,8.0104,0;

Duplicates ChEBI194360

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194360.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194360.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194360.sdf

Formula	C₁₂H₁₅NO₃S
MW	253.32
InChIKey	BJUXDERNWYKSIQ-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.9
PSA	91.7
MR	67.8075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.45045
PM7_Total_Energy_ev	-2925.95916
PM7_Electronic_Energy_ev	-17842.1299
PM7_Dipole_Debye	2.3646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.19
PM7_COSMO_Area_square_ang	284.87
PM7_COSMO_Volue_cubic_ang	305.27
PM7_Electron_Affinity_ev	0.19
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	2.3252351008916
OPENEYE_Name	(2~{R})-2-acetamido-3-benzylsulfanyl-propanoic acid
SMILES	c1ccc(cc1)CSCC(C(=O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
InChI	1/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,5,10,11,7,6,12,8,13,14,15,16,17/E:(3,4)(5,6)(15,16)/F:9,1,2,3,4,5,10,11,7,6,12,8,13,14,16,15,17/E:(3,4)(5,6)/rA:32cCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6;;s8s11;s7s12;d7;d8;s8;s10s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,5.1444,0;0,7.0104,0;2.5,5.1444,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;1,6.0104,0;1,4.2783,0;.866,7.5104,0;-.866,7.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,4.6444,0;2.5,5.6444,0;3,5.1444,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;1.25,6.4434,0;-.866,8.0104,0;
Duplicates	ChEBI194360
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194360.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194360.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194360.sdf