CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185346_s0 (99979)

Formula C₁₇H₂₀N₂O₈S

MW 412.41

InChIKey CYYKQHWQVGZJRJ-VXCDPLHZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 0.8671

PSA 191.02

MR 96.7526

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.30911

PM7_Total_Energy_ev -5268.28318

PM7_Electronic_Energy_ev -41985.17479

PM7_Dipole_Debye 4.2354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.401

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 379.74

PM7_COSMO_Volue_cubic_ang 452.02

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 8.401

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 2.6701386154643183

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(1~{S})-1-(benzothiophen-2-yl)ethyl]-carbamoyl-amino]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc2c(c1)cc(s2)C(C)N(C(=O)N)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](ON([C@H](c2cc3c(s2)cccc3)C)C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/f/h23H,18H2

InChI_3D 1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/t7-,11-,12-,13+,14-,16-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,17,6,7,8,13,12,14,11,9,15,10,18,19,25,24,26,20,23,21,22,27,28/E:(23,24)/F:16,1,2,3,4,5,17,6,7,8,13,12,14,11,9,15,10,18,19,25,24,26,23,20,21,22,27,28/rA:48cCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s9;s11;s12;s13;s14;;s8s16;s10;s10s17;d9;d10;s11s15;s9;s12;s13;s14;s15s19;s7s8;s1;s2;s3;s4;s5;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s23;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;7.3745,3.6454,0;5.7858,-.3636,0;8.1355,2.9966,0;9.0787,2.6492,0;9.2457,1.6632,0;8.479,1.0211,0;7.5357,1.3686,0;4.2857,1.5024,0;4.2858,.5024,0;5.2859,-1.2296,0;5.2858,.5024,0;6.4321,3.3107,0;6.7858,-.3635,0;7.3592,2.3581,0;7.5558,4.6288,0;10.8287,2.639,0;10.1163,.1451,0;7.9765,.1565,0;5.7857,1.3685,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;8.388,3.4282,0;9.1679,3.1411,0;9.7164,1.8319,0;8.8614,.699,0;7.448,.8763,0;3.7857,1.5023,0;4.7857,1.5024,0;4.2857,2.0024,0;4.2858,.0024,0;5.5359,-1.6626,0;4.7859,-1.2297,0;7.1753,4.9532,0;11.0812,3.0705,0;10.6163,.1436,0;8.2252,-.2772,0;

Duplicates ChEBI185346_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185346_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185346_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185346_s0.sdf

Formula	C₁₇H₂₀N₂O₈S
MW	412.41
InChIKey	CYYKQHWQVGZJRJ-VXCDPLHZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	0.8671
PSA	191.02
MR	96.7526
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.30911
PM7_Total_Energy_ev	-5268.28318
PM7_Electronic_Energy_ev	-41985.17479
PM7_Dipole_Debye	4.2354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.401
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	379.74
PM7_COSMO_Volue_cubic_ang	452.02
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	8.401
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	2.6701386154643183
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(1~{S})-1-(benzothiophen-2-yl)ethyl]-carbamoyl-amino]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc2c(c1)cc(s2)C(C)N(C(=O)N)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](ON([C@H](c2cc3c(s2)cccc3)C)C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/f/h23H,18H2
InChI_3D	1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/t7-,11-,12-,13+,14-,16-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,17,6,7,8,13,12,14,11,9,15,10,18,19,25,24,26,20,23,21,22,27,28/E:(23,24)/F:16,1,2,3,4,5,17,6,7,8,13,12,14,11,9,15,10,18,19,25,24,26,23,20,21,22,27,28/rA:48cCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s9;s11;s12;s13;s14;;s8s16;s10;s10s17;d9;d10;s11s15;s9;s12;s13;s14;s15s19;s7s8;s1;s2;s3;s4;s5;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s23;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;7.3745,3.6454,0;5.7858,-.3636,0;8.1355,2.9966,0;9.0787,2.6492,0;9.2457,1.6632,0;8.479,1.0211,0;7.5357,1.3686,0;4.2857,1.5024,0;4.2858,.5024,0;5.2859,-1.2296,0;5.2858,.5024,0;6.4321,3.3107,0;6.7858,-.3635,0;7.3592,2.3581,0;7.5558,4.6288,0;10.8287,2.639,0;10.1163,.1451,0;7.9765,.1565,0;5.7857,1.3685,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;8.388,3.4282,0;9.1679,3.1411,0;9.7164,1.8319,0;8.8614,.699,0;7.448,.8763,0;3.7857,1.5023,0;4.7857,1.5024,0;4.2857,2.0024,0;4.2858,.0024,0;5.5359,-1.6626,0;4.7859,-1.2297,0;7.1753,4.9532,0;11.0812,3.0705,0;10.6163,.1436,0;8.2252,-.2772,0;
Duplicates	ChEBI185346_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185346_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185346_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185346_s0.sdf