CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00686 (755)

Formula C₁₀H₁₈O₂₁S₄

MW 602.48

InChIKey FCCNSUIJIOOXEZ-SNIYMXMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 21

HB_Donor 6

HB_Acceptor 14

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -8.01

logP -0.4874

PSA 356.07

MR 98.0178

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -855.28139

PM7_Total_Energy_ev -8378.90722

PM7_Electronic_Energy_ev -76246.38718

PM7_Dipole_Debye 4.52745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.618

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 403.34

PM7_COSMO_Volue_cubic_ang 537.34

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 10.618

PM7_Energy_Gap_ev 9.566

PM7_Global_Hardness_ev 4.783

PM7_Global_Softness_ev 0.20907380305247752

PM7_Chemical_Potential_ev -5.835

PM7_Electronigativity_ev 5.835

PM7_Back_Donation_Energy_ev -1.19575

PM7_Electrophilicity_ev 3.5591914070666943

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R})-2-hydroxy-5-[(2~{S},3~{R},4~{S},5~{R})-5-hydroxy-3,4-disulfooxy-tetrahydropyran-2-yl]oxy-3-sulfooxy-tetrahydropyran-4-yl] hydrogen sulfate

SMILES C1C(C(C(C(O1)OC2COC(C(C2OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O

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

InChI 1/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/f/h13,16,19,22H

InChI_3D 1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,21,22,11,12,23,13,14,24,17,18,26,15,16,25,19,20,27,28,29,31,30,32,33,35,34/E:(13,14,15)(16,17,18)(19,20,21)(22,23,24)/F:1,2,3,4,5,6,8,7,9,10,21,22,23,11,12,24,13,14,26,17,18,25,15,16,19,20,27,28,29,31,30,32,33,35,34/E:(14,15)(17,18)(20,21)(23,24)/CRV:32.6,33.6,34.6,35.6/rA:53cCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOSSSSHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s8;s7;;;;;;;;;s2s9;s1s10;s3;s9;;;;;s4s10;s5;s6;s7;s8;d11d12s23s28;d13d14s24s29;d15d16s25s30;d17d18s26s31;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s24;s25;s26;/rC:-.8675,1.5027,0;.8292,4.2625,0;-.8675,.4975,0;1.8182,4.0831,0;;2.4626,4.8479,0;.8675,.4975,0;2.1279,5.7903,0;1.1388,5.9697,0;.8675,1.5027,0;2.5323,-1.4663,0;.999,-2.7504,0;4.3572,7.0779,0;5.3471,5.34,0;3.4035,1.9574,0;3.7489,-.0126,0;1.144,8.5461,0;3.144,8.5344,0;.4844,5.2067,0;0,2.0104,0;-1.4629,-1.1481,0;.2772,6.4773,0;2.4077,-2.875,0;5.7211,6.7038,0;4.5612,1.1451,0;2.1499,9.5402,0;1.2132,2.441,0;1.1236,-1.3417,0;3.9832,5.714,0;2.5912,.7997,0;2.1381,7.5402,0;1.7656,-2.1083,0;4.8521,6.2089,0;3.5762,.9724,0;2.144,8.5402,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.8277,3.7625,0;.3367,4.1762,0;-1.36,.5838,0;2.2505,3.8319,0;-.321,-.3833,0;2.7824,4.4636,0;1.0376,.0273,0;2.6208,5.8737,0;1.313,6.4383,0;1.3597,1.4149,0;-1.9551,-1.2359,0;-.158,6.2311,0;2.9002,-2.7887,0;5.724,7.2038,0;4.7326,1.6148,0;1.7183,9.7928,0;

Duplicates DB00686

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00686.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00686.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00686.sdf

Formula	C₁₀H₁₈O₂₁S₄
MW	602.48
InChIKey	FCCNSUIJIOOXEZ-SNIYMXMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	21
HB_Donor	6
HB_Acceptor	14
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-8.01
logP	-0.4874
PSA	356.07
MR	98.0178
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-855.28139
PM7_Total_Energy_ev	-8378.90722
PM7_Electronic_Energy_ev	-76246.38718
PM7_Dipole_Debye	4.52745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.618
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	403.34
PM7_COSMO_Volue_cubic_ang	537.34
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	10.618
PM7_Energy_Gap_ev	9.566
PM7_Global_Hardness_ev	4.783
PM7_Global_Softness_ev	0.20907380305247752
PM7_Chemical_Potential_ev	-5.835
PM7_Electronigativity_ev	5.835
PM7_Back_Donation_Energy_ev	-1.19575
PM7_Electrophilicity_ev	3.5591914070666943
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R})-2-hydroxy-5-[(2~{S},3~{R},4~{S},5~{R})-5-hydroxy-3,4-disulfooxy-tetrahydropyran-2-yl]oxy-3-sulfooxy-tetrahydropyran-4-yl] hydrogen sulfate
SMILES	C1C(C(C(C(O1)OC2COC(C(C2OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
Canonical_SMILES	O[C@@H]1CO[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)O
InChI	1/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/f/h13,16,19,22H
InChI_3D	1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,21,22,11,12,23,13,14,24,17,18,26,15,16,25,19,20,27,28,29,31,30,32,33,35,34/E:(13,14,15)(16,17,18)(19,20,21)(22,23,24)/F:1,2,3,4,5,6,8,7,9,10,21,22,23,11,12,24,13,14,26,17,18,25,15,16,19,20,27,28,29,31,30,32,33,35,34/E:(14,15)(17,18)(20,21)(23,24)/CRV:32.6,33.6,34.6,35.6/rA:53cCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOSSSSHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s8;s7;;;;;;;;;s2s9;s1s10;s3;s9;;;;;s4s10;s5;s6;s7;s8;d11d12s23s28;d13d14s24s29;d15d16s25s30;d17d18s26s31;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s24;s25;s26;/rC:-.8675,1.5027,0;.8292,4.2625,0;-.8675,.4975,0;1.8182,4.0831,0;;2.4626,4.8479,0;.8675,.4975,0;2.1279,5.7903,0;1.1388,5.9697,0;.8675,1.5027,0;2.5323,-1.4663,0;.999,-2.7504,0;4.3572,7.0779,0;5.3471,5.34,0;3.4035,1.9574,0;3.7489,-.0126,0;1.144,8.5461,0;3.144,8.5344,0;.4844,5.2067,0;0,2.0104,0;-1.4629,-1.1481,0;.2772,6.4773,0;2.4077,-2.875,0;5.7211,6.7038,0;4.5612,1.1451,0;2.1499,9.5402,0;1.2132,2.441,0;1.1236,-1.3417,0;3.9832,5.714,0;2.5912,.7997,0;2.1381,7.5402,0;1.7656,-2.1083,0;4.8521,6.2089,0;3.5762,.9724,0;2.144,8.5402,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.8277,3.7625,0;.3367,4.1762,0;-1.36,.5838,0;2.2505,3.8319,0;-.321,-.3833,0;2.7824,4.4636,0;1.0376,.0273,0;2.6208,5.8737,0;1.313,6.4383,0;1.3597,1.4149,0;-1.9551,-1.2359,0;-.158,6.2311,0;2.9002,-2.7887,0;5.724,7.2038,0;4.7326,1.6148,0;1.7183,9.7928,0;
Duplicates	DB00686
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00686.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00686.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00686.sdf