CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15911_s0_t0 (5261)

Formula C₁₄H₁₉NO₆S

MW 329.37

InChIKey QXWFHEDNDCNERW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP -0.4501

PSA 148.04

MR 80.6807

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.17833

PM7_Total_Energy_ev -4109.31272

PM7_Electronic_Energy_ev -30516.35849

PM7_Dipole_Debye 2.8208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 300.85

PM7_COSMO_Volue_cubic_ang 375.16

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -5.222

PM7_Electronigativity_ev 5.222

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 3.291006999758629

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{E})-~{N}-hydroxy-2-phenyl-ethanimidothioate

SMILES c1ccc(cc1)CC(=NO)SC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](S/C(=N/O)/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2

InChI_3D 1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10+/t9-,11-,12+,13-,14+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,13,14,6,11,7,9,8,10,12,15,20,18,17,19,21,16,22/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6s7;s11;w7;s11s12;s8;s9;s10;s14;s15;s7s12;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;/rC:1.9599,6.9727,0;2.6019,6.206,0;.9739,6.8058,0;2.2544,5.2628,0;.6264,5.8626,0;1.2649,5.0863,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-1.0518,3.8084,0;1.2132,2.441,0;2.1328,7.4419,0;3.0945,6.2916,0;.6546,7.1906,0;2.5754,4.8794,0;.1334,5.7792,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-1.5445,3.7235,0;

Duplicates ChEBI15911_s0_t0;ChEBI136422_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15911_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15911_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15911_s0_t0.sdf

Formula	C₁₄H₁₉NO₆S
MW	329.37
InChIKey	QXWFHEDNDCNERW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	-0.4501
PSA	148.04
MR	80.6807
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.17833
PM7_Total_Energy_ev	-4109.31272
PM7_Electronic_Energy_ev	-30516.35849
PM7_Dipole_Debye	2.8208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	300.85
PM7_COSMO_Volue_cubic_ang	375.16
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-5.222
PM7_Electronigativity_ev	5.222
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	3.291006999758629
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{E})-~{N}-hydroxy-2-phenyl-ethanimidothioate
SMILES	c1ccc(cc1)CC(=NO)SC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=N/O)/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2
InChI_3D	1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10+/t9-,11-,12+,13-,14+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,13,14,6,11,7,9,8,10,12,15,20,18,17,19,21,16,22/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6s7;s11;w7;s11s12;s8;s9;s10;s14;s15;s7s12;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;/rC:1.9599,6.9727,0;2.6019,6.206,0;.9739,6.8058,0;2.2544,5.2628,0;.6264,5.8626,0;1.2649,5.0863,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-1.0518,3.8084,0;1.2132,2.441,0;2.1328,7.4419,0;3.0945,6.2916,0;.6546,7.1906,0;2.5754,4.8794,0;.1334,5.7792,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-1.5445,3.7235,0;
Duplicates	ChEBI15911_s0_t0;ChEBI136422_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15911_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15911_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15911_s0_t0.sdf