CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37167 (12021)

Formula C₂₄H₃₆O₃₉S₆

MW 1140.89

InChIKey CFLYIPGVTFOQCI-XAMGBTMRNA-H

Entry_Date 2023-11-01

Net_Charge -6

Number_Atoms 111

Number_Heavy_Atoms 69

Number_Rings 4

Number_Bonds 114

Rotat_Bonds 36

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 39

HB_Donor 14

HB_Acceptor 26

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 33

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 39

Lipinski_Violations 3

XLogP3 0

XLogP -18.32

logP -4.3014

PSA 658.33

MR 195.64

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1426.91795

PM7_Total_Energy_ev -16002.78435

PM7_Electronic_Energy_ev -198173.38776

PM7_Dipole_Debye 18.16433

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.676

PM7_LUMO_Energy_ev 11.033

PM7_COSMO_Area_square_ang 778.26

PM7_COSMO_Volue_cubic_ang 1049.45

PM7_Electron_Affinity_ev -11.033

PM7_Ionization_Energy_ev -1.676

PM7_Energy_Gap_ev 9.357

PM7_Global_Hardness_ev 4.6785

PM7_Global_Softness_ev 0.21374372127818744

PM7_Chemical_Potential_ev 6.3545

PM7_Electronigativity_ev -6.3545

PM7_Back_Donation_Energy_ev -1.169625

PM7_Electrophilicity_ev 4.315450491610559

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxy-tetrahydropyran-2-yl]oxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-4,6-dihydroxy-5-sulfonatooxy-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfonatooxy-tetrahydropyran-4-yl]oxy-4-hydroxy-6-(sulfonatooxymethyl)tetrahydropyran-3-yl] sulfate

SMILES C1(C(C(OC(C1OS(=O)(=O)[O-])OC2C(C(C(OC2COS(=O)(=O)[O-])OC3C(C(OC(C3OS(=O)(=O)[O-])OC4C(C(C(OC4COS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)CO)O)OS(=O)(=O)[O-])O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2O)OS(=O)(=O)O)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O)OS(=O)(=O)O

InChI 1/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/p-6/fC24H36O39S6/q-6

InChI_3D 1S/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,23-,24+/m1/s1

AuxInfo 1/1/N:21,22,23,24,13,14,15,16,5,6,1,2,3,7,8,4,10,9,11,12,17,18,19,20,53,54,50,51,47,48,49,52,29,39,40,30,41,42,26,33,34,25,31,32,27,35,36,28,37,38,62,63,45,43,44,46,56,57,55,59,58,60,61,68,69,65,64,66,67/E:(33,34,35)(36,37,38)(39,40,41)(42,43,44)(45,46,47)(48,49,50)/F:m/E:m/CRV:64.6,65.6,66.6,67.6,68.6,69.6/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCO-O-O-O-O-O-OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOSSSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s2;s3;s1;s2;s3;s4;s5;s6;s7;s8;s10;s9;s11;s12;s13;s14;s15;s16;;;;;;;;;;;;;;;;;;;s13s18;s14s20;s15s17;s16s19;s1;s2;s3;s5;s6;s17;s21;s22;s4s19;s8s18;s7s20;s9;s10;s11;s12;s23;s24;s25d31d32s58;s26d33d34s59;s27d35d36s60;s28d37d38s61;s29d39d40s62;s30d41d42s63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s47;s48;s49;s50;s51;s52;s53;s54;/rC:;2.3236,11.3962,0;2.6828,3.5806,0;4.5249,7.6529,0;-.8675,.4975,0;5.1781,8.4102,0;1.4547,10.9012,0;1.8182,4.0831,0;.8675,.4975,0;2.3353,12.3961,0;3.5532,4.073,0;3.5415,7.8343,0;-.8675,1.5027,0;4.8445,9.3584,0;.5886,11.4114,0;1.8241,5.0883,0;1.4692,12.9063,0;.8675,1.5027,0;3.5591,5.0781,0;3.2079,8.7826,0;-2.5903,1.1954,0;6.5717,9.6403,0;-1.1334,11.7237,0;.0995,4.7912,0;3.8224,1.0156,0;3.6521,15.9073,0;7.2506,4.6989,0;-.1578,7.2194,0;-4.0852,12.2589,0;-2.8569,4.2818,0;3.0101,-.1421,0;2.6648,1.8279,0;4.2373,14.6198,0;2.3647,15.3221,0;6.4315,3.546,0;6.0977,5.5179,0;.9927,6.3969,0;.6647,8.3698,0;-2.9229,13.0644,0;-3.2797,11.0965,0;-2.0412,5.437,0;-1.7016,3.4661,0;0,2.0104,0;3.8577,9.5494,0;.5915,12.4166,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.3101,11.5602,0;3.7985,2.2323,0;-1.4629,-1.1481,0;6.2859,7.0554,0;.8362,13.6805,0;-3.5748,1.0198,0;7.5586,9.8014,0;3.9103,6.0144,0;1.2132,2.441,0;2.5703,9.553,0;1.8525,.6702,0;2.9498,14.0347,0;5.2786,4.365,0;1.8152,7.5474,0;-2.1173,11.9021,0;-.886,4.6214,0;2.8375,.8429,0;3.301,14.971,0;6.2646,4.532,0;.8287,7.3834,0;-3.1013,12.0805,0;-1.8714,4.4516,0;-.321,-.3833,0;2.491,10.925,0;2.3595,3.1991,0;4.955,7.3979,0;-1.36,.5838,0;5.6141,8.6551,0;1.1303,10.5207,0;1.3262,4.1724,0;1.0376,.0273,0;2.8267,12.304,0;3.7205,3.6018,0;3.5371,7.3344,0;-1.0404,1.9719,0;4.8519,9.8583,0;.4144,10.9428,0;1.654,5.5585,0;1.7947,13.2859,0;1.3597,1.4149,0;4.0508,4.9875,0;2.7727,8.5364,0;-2.5025,.7032,0;-2.6781,1.6877,0;6.6522,9.1468,0;6.4911,10.1338,0;-1.2226,11.2317,0;-1.0442,12.2156,0;.1844,4.2984,0;.0146,5.2839,0;.9521,-1.8113,0;3.6277,11.1741,0;4.2915,2.3158,0;-1.9551,-1.2359,0;6.7794,7.136,0;.3427,13.5999,0;-3.7449,.5497,0;7.8751,9.4143,0;

Duplicates ChEBI37167

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37167.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37167.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37167.sdf

Formula	C₂₄H₃₆O₃₉S₆
MW	1140.89
InChIKey	CFLYIPGVTFOQCI-XAMGBTMRNA-H
Entry_Date	2023-11-01
Net_Charge	-6
Number_Atoms	111
Number_Heavy_Atoms	69
Number_Rings	4
Number_Bonds	114
Rotat_Bonds	36
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	39
HB_Donor	14
HB_Acceptor	26
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	33
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	39
Lipinski_Violations	3
XLogP3	0
XLogP	-18.32
logP	-4.3014
PSA	658.33
MR	195.64
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1426.91795
PM7_Total_Energy_ev	-16002.78435
PM7_Electronic_Energy_ev	-198173.38776
PM7_Dipole_Debye	18.16433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.676
PM7_LUMO_Energy_ev	11.033
PM7_COSMO_Area_square_ang	778.26
PM7_COSMO_Volue_cubic_ang	1049.45
PM7_Electron_Affinity_ev	-11.033
PM7_Ionization_Energy_ev	-1.676
PM7_Energy_Gap_ev	9.357
PM7_Global_Hardness_ev	4.6785
PM7_Global_Softness_ev	0.21374372127818744
PM7_Chemical_Potential_ev	6.3545
PM7_Electronigativity_ev	-6.3545
PM7_Back_Donation_Energy_ev	-1.169625
PM7_Electrophilicity_ev	4.315450491610559
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxy-tetrahydropyran-2-yl]oxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-4,6-dihydroxy-5-sulfonatooxy-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfonatooxy-tetrahydropyran-4-yl]oxy-4-hydroxy-6-(sulfonatooxymethyl)tetrahydropyran-3-yl] sulfate
SMILES	C1(C(C(OC(C1OS(=O)(=O)[O-])OC2C(C(C(OC2COS(=O)(=O)[O-])OC3C(C(OC(C3OS(=O)(=O)[O-])OC4C(C(C(OC4COS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)CO)O)OS(=O)(=O)[O-])O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2O)OS(=O)(=O)O)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O)OS(=O)(=O)O
InChI	1/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/p-6/fC24H36O39S6/q-6
InChI_3D	1S/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,23-,24+/m1/s1
AuxInfo	1/1/N:21,22,23,24,13,14,15,16,5,6,1,2,3,7,8,4,10,9,11,12,17,18,19,20,53,54,50,51,47,48,49,52,29,39,40,30,41,42,26,33,34,25,31,32,27,35,36,28,37,38,62,63,45,43,44,46,56,57,55,59,58,60,61,68,69,65,64,66,67/E:(33,34,35)(36,37,38)(39,40,41)(42,43,44)(45,46,47)(48,49,50)/F:m/E:m/CRV:64.6,65.6,66.6,67.6,68.6,69.6/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCO-O-O-O-O-O-OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOSSSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s2;s3;s1;s2;s3;s4;s5;s6;s7;s8;s10;s9;s11;s12;s13;s14;s15;s16;;;;;;;;;;;;;;;;;;;s13s18;s14s20;s15s17;s16s19;s1;s2;s3;s5;s6;s17;s21;s22;s4s19;s8s18;s7s20;s9;s10;s11;s12;s23;s24;s25d31d32s58;s26d33d34s59;s27d35d36s60;s28d37d38s61;s29d39d40s62;s30d41d42s63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s47;s48;s49;s50;s51;s52;s53;s54;/rC:;2.3236,11.3962,0;2.6828,3.5806,0;4.5249,7.6529,0;-.8675,.4975,0;5.1781,8.4102,0;1.4547,10.9012,0;1.8182,4.0831,0;.8675,.4975,0;2.3353,12.3961,0;3.5532,4.073,0;3.5415,7.8343,0;-.8675,1.5027,0;4.8445,9.3584,0;.5886,11.4114,0;1.8241,5.0883,0;1.4692,12.9063,0;.8675,1.5027,0;3.5591,5.0781,0;3.2079,8.7826,0;-2.5903,1.1954,0;6.5717,9.6403,0;-1.1334,11.7237,0;.0995,4.7912,0;3.8224,1.0156,0;3.6521,15.9073,0;7.2506,4.6989,0;-.1578,7.2194,0;-4.0852,12.2589,0;-2.8569,4.2818,0;3.0101,-.1421,0;2.6648,1.8279,0;4.2373,14.6198,0;2.3647,15.3221,0;6.4315,3.546,0;6.0977,5.5179,0;.9927,6.3969,0;.6647,8.3698,0;-2.9229,13.0644,0;-3.2797,11.0965,0;-2.0412,5.437,0;-1.7016,3.4661,0;0,2.0104,0;3.8577,9.5494,0;.5915,12.4166,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.3101,11.5602,0;3.7985,2.2323,0;-1.4629,-1.1481,0;6.2859,7.0554,0;.8362,13.6805,0;-3.5748,1.0198,0;7.5586,9.8014,0;3.9103,6.0144,0;1.2132,2.441,0;2.5703,9.553,0;1.8525,.6702,0;2.9498,14.0347,0;5.2786,4.365,0;1.8152,7.5474,0;-2.1173,11.9021,0;-.886,4.6214,0;2.8375,.8429,0;3.301,14.971,0;6.2646,4.532,0;.8287,7.3834,0;-3.1013,12.0805,0;-1.8714,4.4516,0;-.321,-.3833,0;2.491,10.925,0;2.3595,3.1991,0;4.955,7.3979,0;-1.36,.5838,0;5.6141,8.6551,0;1.1303,10.5207,0;1.3262,4.1724,0;1.0376,.0273,0;2.8267,12.304,0;3.7205,3.6018,0;3.5371,7.3344,0;-1.0404,1.9719,0;4.8519,9.8583,0;.4144,10.9428,0;1.654,5.5585,0;1.7947,13.2859,0;1.3597,1.4149,0;4.0508,4.9875,0;2.7727,8.5364,0;-2.5025,.7032,0;-2.6781,1.6877,0;6.6522,9.1468,0;6.4911,10.1338,0;-1.2226,11.2317,0;-1.0442,12.2156,0;.1844,4.2984,0;.0146,5.2839,0;.9521,-1.8113,0;3.6277,11.1741,0;4.2915,2.3158,0;-1.9551,-1.2359,0;6.7794,7.136,0;.3427,13.5999,0;-3.7449,.5497,0;7.8751,9.4143,0;
Duplicates	ChEBI37167
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37167.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37167.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37167.sdf