CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17446_s0 (6387)

Formula C₁₂H₂₁NO₁₇S₂

MW 515.41

InChIKey CRPMVGCTWVCEFA-KHLYSYSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 18

HB_Donor 9

HB_Acceptor 13

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -7.09

logP -3.5252

PSA 312.9

MR 91.3641

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -699.5275

PM7_Total_Energy_ev -7316.92013

PM7_Electronic_Energy_ev -60952.71946

PM7_Dipole_Debye 2.51855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.899

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 410.23

PM7_COSMO_Volue_cubic_ang 489.29

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 10.899

PM7_Energy_Gap_ev 10.448

PM7_Global_Hardness_ev 5.224

PM7_Global_Softness_ev 0.19142419601837674

PM7_Chemical_Potential_ev -5.675

PM7_Electronigativity_ev 5.675

PM7_Back_Donation_Energy_ev -1.306

PM7_Electrophilicity_ev 3.0824679364471668

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)COS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O)O

Canonical_SMILES O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(=O)(=O)O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/f/h18,21,24H

InChI_3D 1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12+/m1/s1

AuxInfo 1/1/N:12,9,3,7,6,4,8,5,2,1,10,11,13,24,23,22,25,14,21,26,15,16,27,17,18,28,30,20,29,19,31,32/E:(18,19)(21,22,23)(24,25,26)/F:12,9,3,7,6,4,8,5,2,1,10,11,13,24,23,22,25,21,14,26,27,15,16,28,17,18,30,20,29,19,31,32/E:(22,23)(25,26)/CRV:31.6,32.6/rA:53cCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s4;s5;s6;s7;s3;s8;s9;s3;d1;;;;;s2s11;s9s10;s1;s4;s6;s7;s8;s10;;;s5s11;s12;s13d15d16s27;d17d18s28s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s21;s22;s23;s24;s25;s26;s27;s28;/rC:-1.2132,2.441,0;-.8675,1.5027,0;1.8183,5.0832,0;-.8675,.4975,0;1.8182,4.0831,0;;2.6813,3.578,0;.8675,.4975,0;3.5533,4.0781,0;2.6903,5.5832,0;.8675,1.5027,0;5.2788,4.37,0;.0946,4.7811,0;-.5734,3.2096,0;.2193,6.1898,0;-1.3142,4.9058,0;7.0839,5.6897,0;7.4176,3.7178,0;0,2.0104,0;3.5622,5.0832,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.8009,2.2331,0;2.5912,.7997,0;1.5668,6.9249,0;-1.1894,6.3145,0;8.2367,4.8706,0;1.2132,2.441,0;6.2648,4.5369,0;-.5474,5.5478,0;7.2508,4.7037,0;-1.3597,1.4149,0;1.6482,5.5534,0;-1.36,.5838,0;1.326,4.1709,0;-.321,-.3833,0;2.358,3.1966,0;1.0376,.0273,0;3.722,3.6074,0;3.0113,5.9665,0;1.3597,1.4149,0;5.1954,4.863,0;5.3622,3.8771,0;-.0769,4.3114,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.6281,1.7639,0;2.9122,.4164,0;1.7382,7.3946,0;-1.0179,6.7841,0;8.411,5.3392,0;

Duplicates ChEBI17446_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17446_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17446_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17446_s0.sdf

Formula	C₁₂H₂₁NO₁₇S₂
MW	515.41
InChIKey	CRPMVGCTWVCEFA-KHLYSYSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	18
HB_Donor	9
HB_Acceptor	13
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-7.09
logP	-3.5252
PSA	312.9
MR	91.3641
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-699.5275
PM7_Total_Energy_ev	-7316.92013
PM7_Electronic_Energy_ev	-60952.71946
PM7_Dipole_Debye	2.51855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.899
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	410.23
PM7_COSMO_Volue_cubic_ang	489.29
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	10.899
PM7_Energy_Gap_ev	10.448
PM7_Global_Hardness_ev	5.224
PM7_Global_Softness_ev	0.19142419601837674
PM7_Chemical_Potential_ev	-5.675
PM7_Electronigativity_ev	5.675
PM7_Back_Donation_Energy_ev	-1.306
PM7_Electrophilicity_ev	3.0824679364471668
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)COS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(=O)(=O)O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/f/h18,21,24H
InChI_3D	1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12+/m1/s1
AuxInfo	1/1/N:12,9,3,7,6,4,8,5,2,1,10,11,13,24,23,22,25,14,21,26,15,16,27,17,18,28,30,20,29,19,31,32/E:(18,19)(21,22,23)(24,25,26)/F:12,9,3,7,6,4,8,5,2,1,10,11,13,24,23,22,25,21,14,26,27,15,16,28,17,18,30,20,29,19,31,32/E:(22,23)(25,26)/CRV:31.6,32.6/rA:53cCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s4;s5;s6;s7;s3;s8;s9;s3;d1;;;;;s2s11;s9s10;s1;s4;s6;s7;s8;s10;;;s5s11;s12;s13d15d16s27;d17d18s28s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s21;s22;s23;s24;s25;s26;s27;s28;/rC:-1.2132,2.441,0;-.8675,1.5027,0;1.8183,5.0832,0;-.8675,.4975,0;1.8182,4.0831,0;;2.6813,3.578,0;.8675,.4975,0;3.5533,4.0781,0;2.6903,5.5832,0;.8675,1.5027,0;5.2788,4.37,0;.0946,4.7811,0;-.5734,3.2096,0;.2193,6.1898,0;-1.3142,4.9058,0;7.0839,5.6897,0;7.4176,3.7178,0;0,2.0104,0;3.5622,5.0832,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.8009,2.2331,0;2.5912,.7997,0;1.5668,6.9249,0;-1.1894,6.3145,0;8.2367,4.8706,0;1.2132,2.441,0;6.2648,4.5369,0;-.5474,5.5478,0;7.2508,4.7037,0;-1.3597,1.4149,0;1.6482,5.5534,0;-1.36,.5838,0;1.326,4.1709,0;-.321,-.3833,0;2.358,3.1966,0;1.0376,.0273,0;3.722,3.6074,0;3.0113,5.9665,0;1.3597,1.4149,0;5.1954,4.863,0;5.3622,3.8771,0;-.0769,4.3114,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.6281,1.7639,0;2.9122,.4164,0;1.7382,7.3946,0;-1.0179,6.7841,0;8.411,5.3392,0;
Duplicates	ChEBI17446_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17446_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17446_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17446_s0.sdf