CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177963_p0 (94168)

Formula C₁₁H₁₄N₂O₃S

MW 254.3

InChIKey ZOZXXYPCOKGXOE-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.44

logP 1.9223

PSA 117.72

MR 66.5689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.64422

PM7_Total_Energy_ev -2975.86511

PM7_Electronic_Energy_ev -17587.31628

PM7_Dipole_Debye 5.15131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 278.27

PM7_COSMO_Volue_cubic_ang 295.26

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 2.7138013105835808

OPENEYE_Name (2~{R})-3-(4-acetamidophenyl)sulfanyl-2-amino-propanoic acid

SMILES c1cc(ccc1NC(=O)C)SCC(C(=O)O)N

Canonical_SMILES CC(=O)Nc1ccc(cc1)SC[C@@H](C(=O)O)N

InChI 1/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)17-6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)17-6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,10,7,5,6,11,8,12,13,14,15,16,17/E:(2,3)(4,5)(15,16)/F:9,1,2,3,4,10,7,5,6,11,8,12,13,14,16,15,17/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;s8s10;s11;s5s7;d7;d8;s8;s6s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s12;s13;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;1.2321,4.8764,0;-1.7321,-1.75,0;.866,3.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;0,-1.75,0;-.866,-3.25,0;.2321,4.8764,0;1.7321,5.7425,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;3.0311,4.2604,0;2.5981,5.0104,0;.433,-2,0;1.4821,6.1755,0;

Duplicates ChEBI177963_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177963_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177963_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177963_p0.sdf

Formula	C₁₁H₁₄N₂O₃S
MW	254.3
InChIKey	ZOZXXYPCOKGXOE-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.44
logP	1.9223
PSA	117.72
MR	66.5689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.64422
PM7_Total_Energy_ev	-2975.86511
PM7_Electronic_Energy_ev	-17587.31628
PM7_Dipole_Debye	5.15131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	278.27
PM7_COSMO_Volue_cubic_ang	295.26
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	2.7138013105835808
OPENEYE_Name	(2~{R})-3-(4-acetamidophenyl)sulfanyl-2-amino-propanoic acid
SMILES	c1cc(ccc1NC(=O)C)SCC(C(=O)O)N
Canonical_SMILES	CC(=O)Nc1ccc(cc1)SC[C@@H](C(=O)O)N
InChI	1/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)17-6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)17-6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,10,7,5,6,11,8,12,13,14,15,16,17/E:(2,3)(4,5)(15,16)/F:9,1,2,3,4,10,7,5,6,11,8,12,13,14,16,15,17/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;s8s10;s11;s5s7;d7;d8;s8;s6s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s12;s13;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;1.2321,4.8764,0;-1.7321,-1.75,0;.866,3.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;0,-1.75,0;-.866,-3.25,0;.2321,4.8764,0;1.7321,5.7425,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;3.0311,4.2604,0;2.5981,5.0104,0;.433,-2,0;1.4821,6.1755,0;
Duplicates	ChEBI177963_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177963_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177963_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177963_p0.sdf