CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177963_p7 (94169)

Formula C₁₁H₁₄N₂O₃S

MW 254.3

InChIKey ZOZXXYPCOKGXOE-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.73

logP 0.5052

PSA 119.34

MR 67.8266

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.63479

PM7_Total_Energy_ev -2974.89503

PM7_Electronic_Energy_ev -17880.96541

PM7_Dipole_Debye 5.59438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 272.18

PM7_COSMO_Volue_cubic_ang 292.28

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 2.9090443183227888

OPENEYE_Name (2~{R})-3-(4-acetamidophenyl)sulfanyl-2-azaniumyl-propanoate

SMILES c1cc(ccc1NC(=O)C)SCC(C(=O)[O-])[NH3+]

Canonical_SMILES CC(=O)Nc1ccc(cc1)SC[C@@H](C(=O)O)[NH3+]

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/h12-13H

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)/p+1/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:m/E:m/rA:31cCCCCCCCCCCCN+NOOO-SHHHHHHHHHHHHHH/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;s12;/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;-2.8481,4.0774,0;-2.3481,4.9434,0;.433,-2,0;-3.0311,4.7604,0;

Duplicates ChEBI177963_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177963_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177963_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177963_p7.sdf

Formula	C₁₁H₁₄N₂O₃S
MW	254.3
InChIKey	ZOZXXYPCOKGXOE-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.73
logP	0.5052
PSA	119.34
MR	67.8266
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.63479
PM7_Total_Energy_ev	-2974.89503
PM7_Electronic_Energy_ev	-17880.96541
PM7_Dipole_Debye	5.59438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	272.18
PM7_COSMO_Volue_cubic_ang	292.28
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	2.9090443183227888
OPENEYE_Name	(2~{R})-3-(4-acetamidophenyl)sulfanyl-2-azaniumyl-propanoate
SMILES	c1cc(ccc1NC(=O)C)SCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CC(=O)Nc1ccc(cc1)SC[C@@H](C(=O)O)[NH3+]
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/h12-13H
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)/p+1/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:m/E:m/rA:31cCCCCCCCCCCCN+NOOO-SHHHHHHHHHHHHHH/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;s12;/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;-2.8481,4.0774,0;-2.3481,4.9434,0;.433,-2,0;-3.0311,4.7604,0;
Duplicates	ChEBI177963_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177963_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177963_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177963_p7.sdf