CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15911_s0_t1 (5262)

Formula C₁₄H₁₉NO₆S

MW 329.37

InChIKey WTOOIKTVUYJJNK-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 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP -0.1453

PSA 144.88

MR 81.0042

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.05151

PM7_Total_Energy_ev -4108.1282

PM7_Electronic_Energy_ev -29906.11864

PM7_Dipole_Debye 2.5038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 313.9

PM7_COSMO_Volue_cubic_ang 381.11

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 3.3501977704632964

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{S})-1-nitroso-2-phenyl-ethyl]sulfanyl-tetrahydropyran-3,4,5-triol

SMILES c1ccc(cc1)CC(N=O)SC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES O=N[C@H](Cc1ccccc1)S[C@@H]1O[C@H](CO)[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/h1-5,9-14,16-19H,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/h1-5,9-14,16-19H,6-7H2/t9-,10+,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;s7;s11s12;s8;s9;s10;s14;d15;s7s12;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:5.322,1.9929,0;5.1551,2.9789,0;4.5553,1.3509,0;4.2119,3.3264,0;3.6121,1.6984,0;3.4356,2.688,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4973,3.0337,0;-1.4725,3.1448,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;2.8901,4.4875,0;1.2132,2.441,0;5.7912,1.8201,0;5.5399,3.2983,0;4.6409,.8583,0;4.1285,3.8194,0;3.2288,1.3774,0;1.0898,3.5522,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.6701,3.5028,0;2.3244,2.5645,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI15911_s0_t1;ChEBI136422_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15911_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15911_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15911_s0_t1.sdf

Formula	C₁₄H₁₉NO₆S
MW	329.37
InChIKey	WTOOIKTVUYJJNK-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	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	-0.1453
PSA	144.88
MR	81.0042
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.05151
PM7_Total_Energy_ev	-4108.1282
PM7_Electronic_Energy_ev	-29906.11864
PM7_Dipole_Debye	2.5038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	313.9
PM7_COSMO_Volue_cubic_ang	381.11
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	3.3501977704632964
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{S})-1-nitroso-2-phenyl-ethyl]sulfanyl-tetrahydropyran-3,4,5-triol
SMILES	c1ccc(cc1)CC(N=O)SC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	O=N[C@H](Cc1ccccc1)S[C@@H]1O[C@H](CO)[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/h1-5,9-14,16-19H,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/h1-5,9-14,16-19H,6-7H2/t9-,10+,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;s7;s11s12;s8;s9;s10;s14;d15;s7s12;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:5.322,1.9929,0;5.1551,2.9789,0;4.5553,1.3509,0;4.2119,3.3264,0;3.6121,1.6984,0;3.4356,2.688,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4973,3.0337,0;-1.4725,3.1448,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;2.8901,4.4875,0;1.2132,2.441,0;5.7912,1.8201,0;5.5399,3.2983,0;4.6409,.8583,0;4.1285,3.8194,0;3.2288,1.3774,0;1.0898,3.5522,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.6701,3.5028,0;2.3244,2.5645,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI15911_s0_t1;ChEBI136422_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15911_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15911_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15911_s0_t1.sdf