CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01666 (1903)

Formula C₆H₁₂O₂₄S₆

MW 660.51

InChIKey NBTMNFYXJYCQHQ-BHKRPHDANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 24

HB_Donor 6

HB_Acceptor 18

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -10.72

logP 1.6128

PSA 431.88

MR 98.5668

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -985.18744

PM7_Total_Energy_ev -9046.51852

PM7_Electronic_Energy_ev -82777.75917

PM7_Dipole_Debye 4.62823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.779

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 395.89

PM7_COSMO_Volue_cubic_ang 530.16

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 11.779

PM7_Energy_Gap_ev 10.305

PM7_Global_Hardness_ev 5.1525

PM7_Global_Softness_ev 0.19408054342552158

PM7_Chemical_Potential_ev -6.6265

PM7_Electronigativity_ev 6.6265

PM7_Back_Donation_Energy_ev -1.288125

PM7_Electrophilicity_ev 4.261087069383795

OPENEYE_Name (2,3,4,5,6-pentasulfooxycyclohexyl) hydrogen sulfate

SMILES C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)O[C@@H]1[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI 1/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/f/h7,10,13,16,19,22H

InChI_3D 1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t1-,2-,3-,4+,5-,6-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,9,10,20,11,12,21,13,14,22,15,16,23,17,18,24,25,26,27,28,29,30,31,32,33,34,35,36/E:(1,2,3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24)(25,26,27,28,29,30)(31,32,33,34,35,36)/gE:(1,2,3,4,5,6)/F:1,2,3,4,5,6,19,7,8,20,9,10,21,11,12,22,13,14,23,15,16,24,17,18,25,26,27,28,29,30,31,32,33,34,35,36/E:(1,2,3,4,5,6)(7,10,13,16,19,22)(8,9,11,12,14,15,17,18,20,21,23,24)(25,26,27,28,29,30)(31,32,33,34,35,36)/CRV:31.6,32.6,33.6,34.6,35.6,36.6/rA:48nCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOSSSSSSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;;;;;;;;;;;;;;;s1;s2;s3;s4;s5;s6;d7d8s19s25;d9d10s20s26;d11d12s21s27;d13d14s22s28;d15d16s23s29;d17d18s24s30;s1;s2;s3;s4;s5;s6;s19;s20;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5323,-1.4663,0;.999,-2.7504,0;-.8627,-2.4287,0;-2.7434,-1.7483,0;3.4035,1.9574,0;3.7489,-.0126,0;-3.3992,.0354,0;-3.7504,2.0043,0;.8799,4.4288,0;2.7566,3.7374,0;-2.5366,3.4692,0;-1.007,4.7578,0;2.4077,-2.875,0;-2.1433,-3.0288,0;4.5612,1.1451,0;-4.5592,.8443,0;2.1639,5.0215,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-1.8031,-2.0885,0;3.5762,.9724,0;-3.5748,1.0198,0;1.8182,4.0831,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.9002,-2.7887,0;-1.8211,-3.4112,0;4.7326,1.6148,0;-4.7293,.3741,0;1.844,5.4058,0;-2.9083,4.7905,0;

Duplicates DB01666

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01666.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01666.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01666.sdf

Formula	C₆H₁₂O₂₄S₆
MW	660.51
InChIKey	NBTMNFYXJYCQHQ-BHKRPHDANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	24
HB_Donor	6
HB_Acceptor	18
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-10.72
logP	1.6128
PSA	431.88
MR	98.5668
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-985.18744
PM7_Total_Energy_ev	-9046.51852
PM7_Electronic_Energy_ev	-82777.75917
PM7_Dipole_Debye	4.62823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.779
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	395.89
PM7_COSMO_Volue_cubic_ang	530.16
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	11.779
PM7_Energy_Gap_ev	10.305
PM7_Global_Hardness_ev	5.1525
PM7_Global_Softness_ev	0.19408054342552158
PM7_Chemical_Potential_ev	-6.6265
PM7_Electronigativity_ev	6.6265
PM7_Back_Donation_Energy_ev	-1.288125
PM7_Electrophilicity_ev	4.261087069383795
OPENEYE_Name	(2,3,4,5,6-pentasulfooxycyclohexyl) hydrogen sulfate
SMILES	C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)O[C@@H]1[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI	1/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/f/h7,10,13,16,19,22H
InChI_3D	1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t1-,2-,3-,4+,5-,6-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,9,10,20,11,12,21,13,14,22,15,16,23,17,18,24,25,26,27,28,29,30,31,32,33,34,35,36/E:(1,2,3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24)(25,26,27,28,29,30)(31,32,33,34,35,36)/gE:(1,2,3,4,5,6)/F:1,2,3,4,5,6,19,7,8,20,9,10,21,11,12,22,13,14,23,15,16,24,17,18,25,26,27,28,29,30,31,32,33,34,35,36/E:(1,2,3,4,5,6)(7,10,13,16,19,22)(8,9,11,12,14,15,17,18,20,21,23,24)(25,26,27,28,29,30)(31,32,33,34,35,36)/CRV:31.6,32.6,33.6,34.6,35.6,36.6/rA:48nCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOSSSSSSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;;;;;;;;;;;;;;;s1;s2;s3;s4;s5;s6;d7d8s19s25;d9d10s20s26;d11d12s21s27;d13d14s22s28;d15d16s23s29;d17d18s24s30;s1;s2;s3;s4;s5;s6;s19;s20;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5323,-1.4663,0;.999,-2.7504,0;-.8627,-2.4287,0;-2.7434,-1.7483,0;3.4035,1.9574,0;3.7489,-.0126,0;-3.3992,.0354,0;-3.7504,2.0043,0;.8799,4.4288,0;2.7566,3.7374,0;-2.5366,3.4692,0;-1.007,4.7578,0;2.4077,-2.875,0;-2.1433,-3.0288,0;4.5612,1.1451,0;-4.5592,.8443,0;2.1639,5.0215,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-1.8031,-2.0885,0;3.5762,.9724,0;-3.5748,1.0198,0;1.8182,4.0831,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.9002,-2.7887,0;-1.8211,-3.4112,0;4.7326,1.6148,0;-4.7293,.3741,0;1.844,5.4058,0;-2.9083,4.7905,0;
Duplicates	DB01666
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01666.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01666.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01666.sdf