CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182824_s0_p0 (97776)

Formula C₁₄H₂₆N₂O₈S₂

MW 414.49

InChIKey PFYVANXTRYLUEB-NMHRWYTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 52

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 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.11

logP -1.4799

PSA 219.18

MR 95.8254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.10374

PM7_Total_Energy_ev -5160.29757

PM7_Electronic_Energy_ev -42436.03299

PM7_Dipole_Debye 4.02601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 379.31

PM7_COSMO_Volue_cubic_ang 465.47

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -5.1205

PM7_Electronigativity_ev 5.1205

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 3.253445867973694

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

SMILES C(=O)(C(CSSCC)NCC1(C(C(C(CO1)O)O)O)O)NCCC(=O)O

Canonical_SMILES CCSSC[C@H](C(=O)NCCC(=O)O)NC[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/h15,18H

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)/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:8,12,9,11,3,13,10,14,4,2,5,6,1,7,15,16,21,20,18,22,23,17,24,19,25,26/rA:52cCCCCCCCCCCCCCCNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;s22;s23;s24;/rC:.5387,5.6203,0;-2.3661,7.7562,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.9935,3.8146,0;-1.7263,6.9876,0;1.4725,3.1448,0;-1.0866,6.2191,0;3.8237,4.8,0;1.947,5.4915,0;1.1784,4.8517,0;-.4468,5.4505,0;1.8182,4.0831,0;.8844,6.5586,0;-2.0204,8.6945,0;0,2.0104,0;-3.3516,7.5864,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;3.6539,5.7855,0;2.7156,6.1312,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;4.4862,3.8994,0;3.5007,3.7297,0;4.0784,3.3218,0;-1.3421,7.3075,0;-2.1106,6.6677,0;1.0033,3.3177,0;1.9417,2.9719,0;-.7023,6.5389,0;-1.4709,5.8992,0;3.3309,4.7152,0;4.3164,4.8849,0;2.2669,5.1072,0;1.6271,5.8758,0;.7942,4.5318,0;-.6197,4.9813,0;2.311,4.168,0;-3.6715,7.9707,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;

Duplicates ChEBI182824_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182824_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182824_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182824_s0_p0.sdf

Formula	C₁₄H₂₆N₂O₈S₂
MW	414.49
InChIKey	PFYVANXTRYLUEB-NMHRWYTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	52
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	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.11
logP	-1.4799
PSA	219.18
MR	95.8254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.10374
PM7_Total_Energy_ev	-5160.29757
PM7_Electronic_Energy_ev	-42436.03299
PM7_Dipole_Debye	4.02601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	379.31
PM7_COSMO_Volue_cubic_ang	465.47
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-5.1205
PM7_Electronigativity_ev	5.1205
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	3.253445867973694
OPENEYE_Name	3-[[(2~{S})-3-(ethyldisulfanyl)-2-[[(2~{S},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylamino]propanoyl]amino]propanoic acid
SMILES	C(=O)(C(CSSCC)NCC1(C(C(C(CO1)O)O)O)O)NCCC(=O)O
Canonical_SMILES	CCSSC[C@H](C(=O)NCCC(=O)O)NC[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/h15,18H
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)/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:8,12,9,11,3,13,10,14,4,2,5,6,1,7,15,16,21,20,18,22,23,17,24,19,25,26/rA:52cCCCCCCCCCCCCCCNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;s22;s23;s24;/rC:.5387,5.6203,0;-2.3661,7.7562,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.9935,3.8146,0;-1.7263,6.9876,0;1.4725,3.1448,0;-1.0866,6.2191,0;3.8237,4.8,0;1.947,5.4915,0;1.1784,4.8517,0;-.4468,5.4505,0;1.8182,4.0831,0;.8844,6.5586,0;-2.0204,8.6945,0;0,2.0104,0;-3.3516,7.5864,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;3.6539,5.7855,0;2.7156,6.1312,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;4.4862,3.8994,0;3.5007,3.7297,0;4.0784,3.3218,0;-1.3421,7.3075,0;-2.1106,6.6677,0;1.0033,3.3177,0;1.9417,2.9719,0;-.7023,6.5389,0;-1.4709,5.8992,0;3.3309,4.7152,0;4.3164,4.8849,0;2.2669,5.1072,0;1.6271,5.8758,0;.7942,4.5318,0;-.6197,4.9813,0;2.311,4.168,0;-3.6715,7.9707,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;
Duplicates	ChEBI182824_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182824_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182824_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182824_s0_p0.sdf