CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106143_s0_t0 (6447)

Formula C₁₆H₂₉NO₁₀S₂

MW 459.53

InChIKey SUROQTLZYWIKEL-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.18

logP -3.3081

PSA 245.76

MR 105.391

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.65401

PM7_Total_Energy_ev -5848.63265

PM7_Electronic_Energy_ev -51525.67536

PM7_Dipole_Debye 1.03207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 401.4

PM7_COSMO_Volue_cubic_ang 509.74

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 2.9778731775700935

OPENEYE_Name (1~{E})-1-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2~{S},3~{R},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]methoxy]tetrahydropyran-2-yl]sulfanyl-~{N}-ethyl-methanimidothioic acid

SMILES C(=NCC)(S)SC1C(C(C(C(O1)CO)OCC2C(C(C(C(O2)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](S/C(=N/CC)/S)[C@@H]([C@H]([C@H]1OC[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O)O

InChI 1/C16H29NO10S2/c1-2-17-16(28)29-15-13(24)12(23)14(7(4-19)27-15)25-5-8-10(21)11(22)9(20)6(3-18)26-8/h6-15,18-24H,2-5H2,1H3,(H,17,28)/f/h28H

InChI_3D 1S/C16H29NO10S2/c1-2-17-16(28)29-15-13(24)12(23)14(7(4-19)27-15)25-5-8-10(21)11(22)9(20)6(3-18)26-8/h6-15,18-24H,2-5H2,1H3,(H,17,28)/t6-,7+,8-,9+,10-,11+,12+,13+,14-,15-/m0/s1

AuxInfo 1/1/N:12,16,13,15,14,8,10,9,4,5,2,3,7,6,11,1,17,25,26,22,23,20,21,24,27,18,19,28,29/F:m/rA:58cCCCCCCCCCCCCCCCCNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s4;s5;s6;s7;;s8;s9;s10;s12;w1s16;s8s9;s10s11;s2;s3;s4;s5;s7;s13;s15;s6s14;s1;s1s11;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s22;s23;s24;s25;s26;s28;/rC:3.8801,8.4288,0;;3.2878,5.2226,0;-.8675,.4975,0;.8675,.4975,0;2.4232,5.7252,0;4.1582,5.715,0;-.8675,1.5027,0;.8675,1.5027,0;2.4291,6.7304,0;4.1641,6.7202,0;1.6231,9.8095,0;-1.4725,3.1448,0;1.4725,3.1448,0;.7045,6.4333,0;2.2583,9.0372,0;2.8936,8.2648,0;0,2.0104,0;3.2996,7.233,0;1.1236,-1.3417,0;4.4035,3.8744,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.8836,6.0071,0;-1.8182,4.0831,0;-.281,6.2635,0;1.8182,4.0831,0;4.2313,9.3651,0;4.5153,7.6565,0;-.321,-.3833,0;2.9645,4.8412,0;-1.36,.5838,0;1.0376,.0273,0;1.9312,5.8145,0;4.3255,5.2439,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.259,7.2006,0;4.6558,6.6296,0;2.0092,10.1271,0;1.2369,9.4918,0;1.3055,10.1956,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.0033,3.3177,0;1.9417,2.9719,0;.7894,5.9405,0;.6196,6.926,0;1.8722,8.7195,0;2.6445,9.3548,0;.9521,-1.8113,0;4.2292,3.4057,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.2024,5.6219,0;-2.311,4.168,0;-.4538,5.7943,0;3.9136,9.7513,0;

Duplicates CHEMBL106143_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106143_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106143_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106143_s0_t0.sdf

Formula	C₁₆H₂₉NO₁₀S₂
MW	459.53
InChIKey	SUROQTLZYWIKEL-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.18
logP	-3.3081
PSA	245.76
MR	105.391
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.65401
PM7_Total_Energy_ev	-5848.63265
PM7_Electronic_Energy_ev	-51525.67536
PM7_Dipole_Debye	1.03207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	401.4
PM7_COSMO_Volue_cubic_ang	509.74
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	2.9778731775700935
OPENEYE_Name	(1~{E})-1-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2~{S},3~{R},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]methoxy]tetrahydropyran-2-yl]sulfanyl-~{N}-ethyl-methanimidothioic acid
SMILES	C(=NCC)(S)SC1C(C(C(C(O1)CO)OCC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=N/CC)/S)[C@@H]([C@H]([C@H]1OC[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O)O
InChI	1/C16H29NO10S2/c1-2-17-16(28)29-15-13(24)12(23)14(7(4-19)27-15)25-5-8-10(21)11(22)9(20)6(3-18)26-8/h6-15,18-24H,2-5H2,1H3,(H,17,28)/f/h28H
InChI_3D	1S/C16H29NO10S2/c1-2-17-16(28)29-15-13(24)12(23)14(7(4-19)27-15)25-5-8-10(21)11(22)9(20)6(3-18)26-8/h6-15,18-24H,2-5H2,1H3,(H,17,28)/t6-,7+,8-,9+,10-,11+,12+,13+,14-,15-/m0/s1
AuxInfo	1/1/N:12,16,13,15,14,8,10,9,4,5,2,3,7,6,11,1,17,25,26,22,23,20,21,24,27,18,19,28,29/F:m/rA:58cCCCCCCCCCCCCCCCCNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s4;s5;s6;s7;;s8;s9;s10;s12;w1s16;s8s9;s10s11;s2;s3;s4;s5;s7;s13;s15;s6s14;s1;s1s11;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s22;s23;s24;s25;s26;s28;/rC:3.8801,8.4288,0;;3.2878,5.2226,0;-.8675,.4975,0;.8675,.4975,0;2.4232,5.7252,0;4.1582,5.715,0;-.8675,1.5027,0;.8675,1.5027,0;2.4291,6.7304,0;4.1641,6.7202,0;1.6231,9.8095,0;-1.4725,3.1448,0;1.4725,3.1448,0;.7045,6.4333,0;2.2583,9.0372,0;2.8936,8.2648,0;0,2.0104,0;3.2996,7.233,0;1.1236,-1.3417,0;4.4035,3.8744,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.8836,6.0071,0;-1.8182,4.0831,0;-.281,6.2635,0;1.8182,4.0831,0;4.2313,9.3651,0;4.5153,7.6565,0;-.321,-.3833,0;2.9645,4.8412,0;-1.36,.5838,0;1.0376,.0273,0;1.9312,5.8145,0;4.3255,5.2439,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.259,7.2006,0;4.6558,6.6296,0;2.0092,10.1271,0;1.2369,9.4918,0;1.3055,10.1956,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.0033,3.3177,0;1.9417,2.9719,0;.7894,5.9405,0;.6196,6.926,0;1.8722,8.7195,0;2.6445,9.3548,0;.9521,-1.8113,0;4.2292,3.4057,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.2024,5.6219,0;-2.311,4.168,0;-.4538,5.7943,0;3.9136,9.7513,0;
Duplicates	CHEMBL106143_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106143_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106143_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106143_s0_t0.sdf