CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04182_p0_t0 (4486)

Formula C₉H₁₇NO₆S

MW 267.3

InChIKey QFXXRJSDEMCBPH-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.19

logP -1.4949

PSA 166.38

MR 61.1326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.07696

PM7_Total_Energy_ev -3470.05074

PM7_Electronic_Energy_ev -20907.13059

PM7_Dipole_Debye 3.41472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 283.51

PM7_COSMO_Volue_cubic_ang 304.3

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 2.957659185441941

OPENEYE_Name (2~{S})-2-amino-4-[(2~{S},3~{R})-2,3,5-trihydroxy-4-oxo-pentyl]sulfanyl-butanoic acid

SMILES C(=O)(CO)C(C(CSCCC(C(=O)O)N)O)O

Canonical_SMILES OCC(=O)[C@@H]([C@@H](CSCC[C@@H](C(=O)O)N)O)O

InChI 1/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/f/h15H

InChI_3D 1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7+,8-/m0/s1

AuxInfo 1/1/N:4,5,3,6,8,1,9,7,2,10,14,11,16,15,12,13,17/E:(15,16)/F:4,5,3,6,8,1,9,7,2,10,14,11,16,15,13,12,17/rA:34cCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s1;s2s4;s6s7;s8;d1;d2;s2;s3;s7;s9;s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s13;s14;s15;s16;/rC:;-4,6.9282,0;-.5,-.866,0;-3,5.1962,0;-2.5,4.3301,0;-1.5,2.5981,0;-.5,.866,0;-3.5,6.0622,0;-1,1.7321,0;-2.634,6.5622,0;1,0,0;-3.5,7.7942,0;-5,6.9282,0;-1,-1.7321,0;.366,1.366,0;-1.866,1.2321,0;-2,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-3.933,5.8122,0;-.567,1.9821,0;-2.634,7.0622,0;-2.201,6.3122,0;-5.25,7.3612,0;-.75,-2.1651,0;.799,1.116,0;-2.299,1.4821,0;

Duplicates DB04182_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04182_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04182_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04182_p0_t0.sdf

Formula	C₉H₁₇NO₆S
MW	267.3
InChIKey	QFXXRJSDEMCBPH-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.19
logP	-1.4949
PSA	166.38
MR	61.1326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.07696
PM7_Total_Energy_ev	-3470.05074
PM7_Electronic_Energy_ev	-20907.13059
PM7_Dipole_Debye	3.41472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	283.51
PM7_COSMO_Volue_cubic_ang	304.3
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	2.957659185441941
OPENEYE_Name	(2~{S})-2-amino-4-[(2~{S},3~{R})-2,3,5-trihydroxy-4-oxo-pentyl]sulfanyl-butanoic acid
SMILES	C(=O)(CO)C(C(CSCCC(C(=O)O)N)O)O
Canonical_SMILES	OCC(=O)[C@@H]([C@@H](CSCC[C@@H](C(=O)O)N)O)O
InChI	1/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/f/h15H
InChI_3D	1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7+,8-/m0/s1
AuxInfo	1/1/N:4,5,3,6,8,1,9,7,2,10,14,11,16,15,12,13,17/E:(15,16)/F:4,5,3,6,8,1,9,7,2,10,14,11,16,15,13,12,17/rA:34cCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s1;s2s4;s6s7;s8;d1;d2;s2;s3;s7;s9;s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s13;s14;s15;s16;/rC:;-4,6.9282,0;-.5,-.866,0;-3,5.1962,0;-2.5,4.3301,0;-1.5,2.5981,0;-.5,.866,0;-3.5,6.0622,0;-1,1.7321,0;-2.634,6.5622,0;1,0,0;-3.5,7.7942,0;-5,6.9282,0;-1,-1.7321,0;.366,1.366,0;-1.866,1.2321,0;-2,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-3.933,5.8122,0;-.567,1.9821,0;-2.634,7.0622,0;-2.201,6.3122,0;-5.25,7.3612,0;-.75,-2.1651,0;.799,1.116,0;-2.299,1.4821,0;
Duplicates	DB04182_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04182_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04182_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04182_p0_t0.sdf