CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182824_s0_p7 (97777)

Formula C₁₄H₂₆N₂O₈S₂

MW 414.49

InChIKey PFYVANXTRYLUEB-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.74

logP -2.897

PSA 223.76

MR 97.0831

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.54333

PM7_Total_Energy_ev -5159.1769

PM7_Electronic_Energy_ev -42882.34801

PM7_Dipole_Debye 12.40241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -1.659

PM7_COSMO_Area_square_ang 375.69

PM7_COSMO_Volue_cubic_ang 454.16

PM7_Electron_Affinity_ev 1.659

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 7.389

PM7_Global_Hardness_ev 3.6945

PM7_Global_Softness_ev 0.2706726214643389

PM7_Chemical_Potential_ev -5.3535

PM7_Electronigativity_ev 5.3535

PM7_Back_Donation_Energy_ev -0.923625

PM7_Electrophilicity_ev 3.878733556638246

OPENEYE_Name 3-[[(2~{S})-3-(ethyldisulfanyl)-2-[[(2~{S},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylammonio]propanoyl]amino]propanoate

SMILES C(=O)(C(CSSCC)[NH2+]CC1(C(C(C(CO1)O)O)O)O)NCCC(=O)[O-]

Canonical_SMILES CCSSC[C@H](C(=O)NCCC(=O)O)[NH2+]C[C@]1(O)OC[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C14H26N2O8S2/c1-2-25-26-6-8(13(22)15-4-3-10(18)19)16-7-14(23)12(21)11(20)9(17)5-24-14/h8-9,11-12,16-17,20-21,23H,2-7H2,1H3,(H,15,22)(H,18,19)/f/h15-16H

InChI_3D 1S/C14H26N2O8S2/c1-2-25-26-6-8(13(22)15-4-3-10(18)19)16-7-14(23)12(21)11(20)9(17)5-24-14/h8-9,11-12,16-17,20-21,23H,2-7H2,1H3,(H,15,22)(H,18,19)/p+1/t8-,9+,11+,12+,14+/m1/s1

AuxInfo 1/1/N:8,12,9,11,3,13,10,14,4,2,5,6,1,7,15,16,21,18,20,22,23,17,24,19,25,26/E:(18,19)/F:m/E:m/rA:52cCCCCCCCCCCCCCCNN+OOOO-OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;;s2;s7;s9;s8;;s1s13;s1s11;s10s14;d1;d2;s3s7;s2;s4;s5;s6;s7;s12;s13s25;s3;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s22;s23;s24;s16;/rC:2.843,3.972,0;5.8278,1.9494,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.8656,6.9568,0;4.8894,2.2951,0;1.2132,2.441,0;3.9511,2.6408,0;3.9273,7.3025,0;2.2504,5.2561,0;1.9046,4.3177,0;3.0128,2.9865,0;1.5589,3.3794,0;3.6115,4.6118,0;6.5963,2.5892,0;0,2.0104,0;5.9975,.9639,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;3.5816,6.3642,0;2.5961,6.1944,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;4.6927,6.4876,0;5.0385,7.426,0;5.3348,6.7839,0;5.0623,2.7643,0;4.7166,1.8259,0;1.6824,2.2682,0;.744,2.6139,0;4.124,3.11,0;3.7782,2.1716,0;3.4581,7.4754,0;4.1001,7.7717,0;2.7195,5.0832,0;1.7812,5.4289,0;1.4355,4.4906,0;2.6285,2.6666,0;2.0281,3.2065,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;1.0898,3.5522,0;

Duplicates ChEBI182824_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182824_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182824_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182824_s0_p7.sdf

Formula	C₁₄H₂₆N₂O₈S₂
MW	414.49
InChIKey	PFYVANXTRYLUEB-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.74
logP	-2.897
PSA	223.76
MR	97.0831
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.54333
PM7_Total_Energy_ev	-5159.1769
PM7_Electronic_Energy_ev	-42882.34801
PM7_Dipole_Debye	12.40241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-1.659
PM7_COSMO_Area_square_ang	375.69
PM7_COSMO_Volue_cubic_ang	454.16
PM7_Electron_Affinity_ev	1.659
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	7.389
PM7_Global_Hardness_ev	3.6945
PM7_Global_Softness_ev	0.2706726214643389
PM7_Chemical_Potential_ev	-5.3535
PM7_Electronigativity_ev	5.3535
PM7_Back_Donation_Energy_ev	-0.923625
PM7_Electrophilicity_ev	3.878733556638246
OPENEYE_Name	3-[[(2~{S})-3-(ethyldisulfanyl)-2-[[(2~{S},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylammonio]propanoyl]amino]propanoate
SMILES	C(=O)(C(CSSCC)[NH2+]CC1(C(C(C(CO1)O)O)O)O)NCCC(=O)[O-]
Canonical_SMILES	CCSSC[C@H](C(=O)NCCC(=O)O)[NH2+]C[C@]1(O)OC[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C14H26N2O8S2/c1-2-25-26-6-8(13(22)15-4-3-10(18)19)16-7-14(23)12(21)11(20)9(17)5-24-14/h8-9,11-12,16-17,20-21,23H,2-7H2,1H3,(H,15,22)(H,18,19)/f/h15-16H
InChI_3D	1S/C14H26N2O8S2/c1-2-25-26-6-8(13(22)15-4-3-10(18)19)16-7-14(23)12(21)11(20)9(17)5-24-14/h8-9,11-12,16-17,20-21,23H,2-7H2,1H3,(H,15,22)(H,18,19)/p+1/t8-,9+,11+,12+,14+/m1/s1
AuxInfo	1/1/N:8,12,9,11,3,13,10,14,4,2,5,6,1,7,15,16,21,18,20,22,23,17,24,19,25,26/E:(18,19)/F:m/E:m/rA:52cCCCCCCCCCCCCCCNN+OOOO-OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;;s2;s7;s9;s8;;s1s13;s1s11;s10s14;d1;d2;s3s7;s2;s4;s5;s6;s7;s12;s13s25;s3;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s22;s23;s24;s16;/rC:2.843,3.972,0;5.8278,1.9494,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.8656,6.9568,0;4.8894,2.2951,0;1.2132,2.441,0;3.9511,2.6408,0;3.9273,7.3025,0;2.2504,5.2561,0;1.9046,4.3177,0;3.0128,2.9865,0;1.5589,3.3794,0;3.6115,4.6118,0;6.5963,2.5892,0;0,2.0104,0;5.9975,.9639,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;3.5816,6.3642,0;2.5961,6.1944,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;4.6927,6.4876,0;5.0385,7.426,0;5.3348,6.7839,0;5.0623,2.7643,0;4.7166,1.8259,0;1.6824,2.2682,0;.744,2.6139,0;4.124,3.11,0;3.7782,2.1716,0;3.4581,7.4754,0;4.1001,7.7717,0;2.7195,5.0832,0;1.7812,5.4289,0;1.4355,4.4906,0;2.6285,2.6666,0;2.0281,3.2065,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;1.0898,3.5522,0;
Duplicates	ChEBI182824_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182824_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182824_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182824_s0_p7.sdf