CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181995_s0_p0_t0 (97309)

Formula C₁₂H₁₉NO₇S

MW 321.34

InChIKey OQAFURZDHYCZMF-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.16

logP -0.4776

PSA 155.53

MR 74.1574

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.44798

PM7_Total_Energy_ev -4159.1227

PM7_Electronic_Energy_ev -28281.92403

PM7_Dipole_Debye 6.6303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.152

PM7_LUMO_Energy_ev 0.25

PM7_COSMO_Area_square_ang 321.39

PM7_COSMO_Volue_cubic_ang 361.6

PM7_Electron_Affinity_ev -0.25

PM7_Ionization_Energy_ev 8.152

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -3.951

PM7_Electronigativity_ev 3.951

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 1.8579387050702214

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]amino]propanoic acid

SMILES C1(=CNC(C(=O)O)CS(=O)C=CC)C(C(C(CO1)O)O)O

Canonical_SMILES C/C=C/[S@@](=O)C[C@H](C(=O)O)N/C=C1/OC[C@@H]([C@@H]([C@@H]1O)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/h17H

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)/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:10,3,4,2,6,11,12,8,1,9,7,5,13,19,20,18,17,14,15,16,21/rA:40cCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHH/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;s17;s18;s19;s20;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-3.9747,4.5916,0;-2.9747,4.5946,0;-3.9645,1.1275,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-4.4773,5.4562,0;-2.9696,2.8625,0;-3.467,1.995,0;-2.5995,1.4976,0;-3.4619,.263,0;-1.4722,3.733,0;0,2.0104,0;-4.9645,1.1246,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;-2.4722,3.73,0;-1.7365,2.5001,0;-4.2234,4.1579,0;-2.726,5.0283,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-4.045,5.7074,0;-4.9095,5.2049,0;-4.7285,5.8884,0;-2.5358,2.6138,0;-3.4033,3.1113,0;-3.9008,2.2438,0;-2.5981,.9976,0;-5.2132,.6908,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;

Duplicates ChEBI181995_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181995_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181995_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181995_s0_p0_t0.sdf

Formula	C₁₂H₁₉NO₇S
MW	321.34
InChIKey	OQAFURZDHYCZMF-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.16
logP	-0.4776
PSA	155.53
MR	74.1574
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.44798
PM7_Total_Energy_ev	-4159.1227
PM7_Electronic_Energy_ev	-28281.92403
PM7_Dipole_Debye	6.6303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.152
PM7_LUMO_Energy_ev	0.25
PM7_COSMO_Area_square_ang	321.39
PM7_COSMO_Volue_cubic_ang	361.6
PM7_Electron_Affinity_ev	-0.25
PM7_Ionization_Energy_ev	8.152
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-3.951
PM7_Electronigativity_ev	3.951
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	1.8579387050702214
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]amino]propanoic acid
SMILES	C1(=CNC(C(=O)O)CS(=O)C=CC)C(C(C(CO1)O)O)O
Canonical_SMILES	C/C=C/[S@@](=O)C[C@H](C(=O)O)N/C=C1/OC[C@@H]([C@@H]([C@@H]1O)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/h17H
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)/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:10,3,4,2,6,11,12,8,1,9,7,5,13,19,20,18,17,14,15,16,21/rA:40cCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHH/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;s17;s18;s19;s20;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-3.9747,4.5916,0;-2.9747,4.5946,0;-3.9645,1.1275,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-4.4773,5.4562,0;-2.9696,2.8625,0;-3.467,1.995,0;-2.5995,1.4976,0;-3.4619,.263,0;-1.4722,3.733,0;0,2.0104,0;-4.9645,1.1246,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;-2.4722,3.73,0;-1.7365,2.5001,0;-4.2234,4.1579,0;-2.726,5.0283,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-4.045,5.7074,0;-4.9095,5.2049,0;-4.7285,5.8884,0;-2.5358,2.6138,0;-3.4033,3.1113,0;-3.9008,2.2438,0;-2.5981,.9976,0;-5.2132,.6908,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;
Duplicates	ChEBI181995_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181995_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181995_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181995_s0_p0_t0.sdf