CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181995_s0_p7_t0 (97310)

Formula C₁₂H₁₉NO₇S

MW 321.34

InChIKey OQAFURZDHYCZMF-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.79

logP -1.8947

PSA 160.11

MR 75.4151

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.09978

PM7_Total_Energy_ev -4158.46334

PM7_Electronic_Energy_ev -29622.5566

PM7_Dipole_Debye 11.84872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 301.04

PM7_COSMO_Volue_cubic_ang 358.97

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 2.6757848894348895

OPENEYE_Name (2~{S})-3-[(~{S})-[(~{E})-prop-1-enyl]sulfinyl]-2-[[(~{E})-[(3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-ylidene]methyl]ammonio]propanoate

SMILES C1(=C[NH2+]C(C(=O)[O-])CS(=O)C=CC)C(C(C(CO1)O)O)O

Canonical_SMILES C/C=C/[S@@](=O)C[C@@H]([NH2+]/C=C1/OC[C@@H]([C@@H]([C@@H]1O)O)O)C(=O)O

InChI 1/C12H19NO7S/c1-2-3-21(19)6-7(12(17)18)13-4-9-11(16)10(15)8(14)5-20-9/h2-4,7-8,10-11,13-16H,5-6H2,1H3,(H,17,18)/f/h13H

InChI_3D 1S/C12H19NO7S/c1-2-3-21(19)6-7(12(17)18)13-4-9-11(16)10(15)8(14)5-20-9/h2-4,7-8,10-11,13-16H,5-6H2,1H3,(H,17,18)/p+1/b3-2+,9-4+/t7-,8+,10+,11-,21-/m1/s1

AuxInfo 1/1/N:10,3,4,2,6,11,12,8,1,9,7,5,13,19,20,18,14,17,15,16,21/E:(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCCN+OOOO-OOOSHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s6;s7s8;s3;;s5s11;s2s12;d5;;s1s6;s5;s7;s8;s9;s4s11d15;s2;s3;s4;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s13;s18;s19;s20;s13;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-5.2434,4.8558,0;-4.2434,4.8588,0;-1.7438,5.0001,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-5.746,5.7204,0;-2.7409,3.9972,0;-1.7409,4.0001,0;-1.7379,3.0001,0;-2.6113,5.4976,0;-4.2383,3.1267,0;0,2.0104,0;-.8793,5.5027,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;-3.7409,3.9942,0;-2.1673,1.7489,0;-5.4922,4.4221,0;-3.9947,5.2925,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-5.3137,5.9717,0;-6.1783,5.4691,0;-5.9973,6.1526,0;-2.7424,4.4972,0;-2.7394,3.4972,0;-1.2409,4.0016,0;-1.2379,3.0016,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;-2.2379,2.9987,0;

Duplicates ChEBI181995_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181995_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181995_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181995_s0_p7_t0.sdf

Formula	C₁₂H₁₉NO₇S
MW	321.34
InChIKey	OQAFURZDHYCZMF-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.79
logP	-1.8947
PSA	160.11
MR	75.4151
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.09978
PM7_Total_Energy_ev	-4158.46334
PM7_Electronic_Energy_ev	-29622.5566
PM7_Dipole_Debye	11.84872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	301.04
PM7_COSMO_Volue_cubic_ang	358.97
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	2.6757848894348895
OPENEYE_Name	(2~{S})-3-[(~{S})-[(~{E})-prop-1-enyl]sulfinyl]-2-[[(~{E})-[(3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-ylidene]methyl]ammonio]propanoate
SMILES	C1(=C[NH2+]C(C(=O)[O-])CS(=O)C=CC)C(C(C(CO1)O)O)O
Canonical_SMILES	C/C=C/[S@@](=O)C[C@@H]([NH2+]/C=C1/OC[C@@H]([C@@H]([C@@H]1O)O)O)C(=O)O
InChI	1/C12H19NO7S/c1-2-3-21(19)6-7(12(17)18)13-4-9-11(16)10(15)8(14)5-20-9/h2-4,7-8,10-11,13-16H,5-6H2,1H3,(H,17,18)/f/h13H
InChI_3D	1S/C12H19NO7S/c1-2-3-21(19)6-7(12(17)18)13-4-9-11(16)10(15)8(14)5-20-9/h2-4,7-8,10-11,13-16H,5-6H2,1H3,(H,17,18)/p+1/b3-2+,9-4+/t7-,8+,10+,11-,21-/m1/s1
AuxInfo	1/1/N:10,3,4,2,6,11,12,8,1,9,7,5,13,19,20,18,14,17,15,16,21/E:(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCCN+OOOO-OOOSHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s6;s7s8;s3;;s5s11;s2s12;d5;;s1s6;s5;s7;s8;s9;s4s11d15;s2;s3;s4;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s13;s18;s19;s20;s13;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-5.2434,4.8558,0;-4.2434,4.8588,0;-1.7438,5.0001,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-5.746,5.7204,0;-2.7409,3.9972,0;-1.7409,4.0001,0;-1.7379,3.0001,0;-2.6113,5.4976,0;-4.2383,3.1267,0;0,2.0104,0;-.8793,5.5027,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;-3.7409,3.9942,0;-2.1673,1.7489,0;-5.4922,4.4221,0;-3.9947,5.2925,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-5.3137,5.9717,0;-6.1783,5.4691,0;-5.9973,6.1526,0;-2.7424,4.4972,0;-2.7394,3.4972,0;-1.2409,4.0016,0;-1.2379,3.0016,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;-2.2379,2.9987,0;
Duplicates	ChEBI181995_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181995_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181995_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181995_s0_p7_t0.sdf