CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102084_s0_p7 (2249)

Formula C₇H₁₂NO₄S

MW 206.24

InChIKey WNORPFGYLPQIGJ-GXMJPYEZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP -0.9077

PSA 141.04

MR 51.2007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.52981

PM7_Total_Energy_ev -2568.16069

PM7_Electronic_Energy_ev -14585.57141

PM7_Dipole_Debye 14.50683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.18

PM7_LUMO_Energy_ev 1.672

PM7_COSMO_Area_square_ang 207.68

PM7_COSMO_Volue_cubic_ang 230.19

PM7_Electron_Affinity_ev -1.672

PM7_Ionization_Energy_ev 5.18

PM7_Energy_Gap_ev 6.852

PM7_Global_Hardness_ev 3.426

PM7_Global_Softness_ev 0.29188558085230587

PM7_Chemical_Potential_ev -1.754

PM7_Electronigativity_ev 1.754

PM7_Back_Donation_Energy_ev -0.8565

PM7_Electrophilicity_ev 0.44899532983070634

OPENEYE_Name 2-[(3~{R})-3-azaniumyl-4-sulfanyl-butyl]propanedioate

SMILES C(=O)(C(C(=O)[O-])CCC(CS)[NH3+])[O-]

Canonical_SMILES SC[C@@H](CCC(C(=O)O)C(=O)O)[NH3+]

InChI 1/C7H13NO4S/c8-4(3-13)1-2-5(6(9)10)7(11)12/h4-5,13H,1-3,8H2,(H,9,10)(H,11,12)/p-1/fC7H12NO4S/h8H/q-1

InChI_3D 1S/C7H13NO4S/c8-4(3-13)1-2-5(6(9)10)7(11)12/h4-5,13H,1-3,8H2,(H,9,10)(H,11,12)/p+1/t4-/m1/s1

AuxInfo 1/1/N:4,3,5,7,6,1,2,8,9,11,10,12,13/E:(6,7)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:25cCCCCCCCN+OOO-O-SHHHHHHHHHHHH/rB:;;s3;;s1s2s3;s4s5;s7;d1;d2;s1;s2;s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s13;s8;/rC:;-1,-1.7321,0;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;1.5981,-3.2321,0;1,0,0;-.5,-2.5981,0;-.5,.866,0;-2,-1.7321,0;3.8301,-3.366,0;.616,-.933,0;.116,-1.799,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.933,-.616,0;2.3481,-1.933,0;1.1651,-2.9821,0;2.0311,-3.4821,0;3.8301,-3.866,0;1.3481,-3.6651,0;

Duplicates CHEMBL102084_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102084_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102084_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102084_s0_p7.sdf

Formula	C₇H₁₂NO₄S
MW	206.24
InChIKey	WNORPFGYLPQIGJ-GXMJPYEZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	-0.9077
PSA	141.04
MR	51.2007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.52981
PM7_Total_Energy_ev	-2568.16069
PM7_Electronic_Energy_ev	-14585.57141
PM7_Dipole_Debye	14.50683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.18
PM7_LUMO_Energy_ev	1.672
PM7_COSMO_Area_square_ang	207.68
PM7_COSMO_Volue_cubic_ang	230.19
PM7_Electron_Affinity_ev	-1.672
PM7_Ionization_Energy_ev	5.18
PM7_Energy_Gap_ev	6.852
PM7_Global_Hardness_ev	3.426
PM7_Global_Softness_ev	0.29188558085230587
PM7_Chemical_Potential_ev	-1.754
PM7_Electronigativity_ev	1.754
PM7_Back_Donation_Energy_ev	-0.8565
PM7_Electrophilicity_ev	0.44899532983070634
OPENEYE_Name	2-[(3~{R})-3-azaniumyl-4-sulfanyl-butyl]propanedioate
SMILES	C(=O)(C(C(=O)[O-])CCC(CS)[NH3+])[O-]
Canonical_SMILES	SC[C@@H](CCC(C(=O)O)C(=O)O)[NH3+]
InChI	1/C7H13NO4S/c8-4(3-13)1-2-5(6(9)10)7(11)12/h4-5,13H,1-3,8H2,(H,9,10)(H,11,12)/p-1/fC7H12NO4S/h8H/q-1
InChI_3D	1S/C7H13NO4S/c8-4(3-13)1-2-5(6(9)10)7(11)12/h4-5,13H,1-3,8H2,(H,9,10)(H,11,12)/p+1/t4-/m1/s1
AuxInfo	1/1/N:4,3,5,7,6,1,2,8,9,11,10,12,13/E:(6,7)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:25cCCCCCCCN+OOO-O-SHHHHHHHHHHHH/rB:;;s3;;s1s2s3;s4s5;s7;d1;d2;s1;s2;s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s13;s8;/rC:;-1,-1.7321,0;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;1.5981,-3.2321,0;1,0,0;-.5,-2.5981,0;-.5,.866,0;-2,-1.7321,0;3.8301,-3.366,0;.616,-.933,0;.116,-1.799,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.933,-.616,0;2.3481,-1.933,0;1.1651,-2.9821,0;2.0311,-3.4821,0;3.8301,-3.866,0;1.3481,-3.6651,0;
Duplicates	CHEMBL102084_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102084_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102084_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102084_s0_p7.sdf