CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37566_p0 (12121)

Formula C₉H₁₇NO₇S

MW 283.3

InChIKey WWUVPKJYNTWYIZ-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -5.79

logP -2.3683

PSA 178.77

MR 61.0654

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.07993

PM7_Total_Energy_ev -3765.04793

PM7_Electronic_Energy_ev -23823.99257

PM7_Dipole_Debye 4.77819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 280.58

PM7_COSMO_Volue_cubic_ang 311.59

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.6233347767173325

OPENEYE_Name (2~{R})-2-amino-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-propanoic acid

SMILES C(=O)(C(CSC1C(C(C(C(O1)CO)O)O)O)N)O

Canonical_SMILES OC[C@H]1O[C@@H](SC[C@@H](C(=O)O)N)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C9H17NO7S/c10-3(8(15)16)2-18-9-7(14)6(13)5(12)4(1-11)17-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/f/h15H

InChI_3D 1S/C9H17NO7S/c10-3(8(15)16)2-18-9-7(14)6(13)5(12)4(1-11)17-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7+,9-/m0/s1

AuxInfo 1/1/N:7,8,9,5,3,2,4,1,6,10,17,15,14,16,11,13,12,18/E:(15,16)/F:7,8,9,5,3,2,4,1,6,10,17,15,14,16,13,11,12,18/rA:35cCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1s8;s9;d1;s5s6;s1;s2;s3;s4;s7;s6s8;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s13;s14;s15;s16;s17;/rC:2.843,3.972,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.9046,4.3177,0;2.2504,5.2561,0;3.6115,4.6118,0;0,2.0104,0;3.0128,2.9865,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.0898,3.5522,0;2.0281,3.2065,0;1.4355,4.4906,0;2.7431,5.3409,0;1.9305,5.6403,0;3.4819,2.8137,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI37566_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37566_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37566_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37566_p0.sdf

Formula	C₉H₁₇NO₇S
MW	283.3
InChIKey	WWUVPKJYNTWYIZ-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-5.79
logP	-2.3683
PSA	178.77
MR	61.0654
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.07993
PM7_Total_Energy_ev	-3765.04793
PM7_Electronic_Energy_ev	-23823.99257
PM7_Dipole_Debye	4.77819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	280.58
PM7_COSMO_Volue_cubic_ang	311.59
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.6233347767173325
OPENEYE_Name	(2~{R})-2-amino-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-propanoic acid
SMILES	C(=O)(C(CSC1C(C(C(C(O1)CO)O)O)O)N)O
Canonical_SMILES	OC[C@H]1O[C@@H](SC[C@@H](C(=O)O)N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C9H17NO7S/c10-3(8(15)16)2-18-9-7(14)6(13)5(12)4(1-11)17-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/f/h15H
InChI_3D	1S/C9H17NO7S/c10-3(8(15)16)2-18-9-7(14)6(13)5(12)4(1-11)17-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7+,9-/m0/s1
AuxInfo	1/1/N:7,8,9,5,3,2,4,1,6,10,17,15,14,16,11,13,12,18/E:(15,16)/F:7,8,9,5,3,2,4,1,6,10,17,15,14,16,13,11,12,18/rA:35cCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1s8;s9;d1;s5s6;s1;s2;s3;s4;s7;s6s8;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s13;s14;s15;s16;s17;/rC:2.843,3.972,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.9046,4.3177,0;2.2504,5.2561,0;3.6115,4.6118,0;0,2.0104,0;3.0128,2.9865,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.0898,3.5522,0;2.0281,3.2065,0;1.4355,4.4906,0;2.7431,5.3409,0;1.9305,5.6403,0;3.4819,2.8137,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI37566_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37566_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37566_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37566_p0.sdf