CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2913_m1 (909)

Formula C₃₀H₄₄O₁₆S₂

MW 724.79

InChIKey FYQXODZRNSCOTR-UXEPTDRTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 94

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 16

HB_Donor 5

HB_Acceptor 11

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -1.77

logP 3.8286

PSA 266.48

MR 165.552

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -733.7428

PM7_Total_Energy_ev -9360.42911

PM7_Electronic_Energy_ev -105768.6893

PM7_Dipole_Debye 47.40021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.923

PM7_LUMO_Energy_ev 3.145

PM7_COSMO_Area_square_ang 594.04

PM7_COSMO_Volue_cubic_ang 802.76

PM7_Electron_Affinity_ev -3.145

PM7_Ionization_Energy_ev 3.923

PM7_Energy_Gap_ev 7.068

PM7_Global_Hardness_ev 3.534

PM7_Global_Softness_ev 0.2829654782116582

PM7_Chemical_Potential_ev -0.389

PM7_Electronigativity_ev 0.389

PM7_Back_Donation_Energy_ev -0.8835

PM7_Electrophilicity_ev 0.021409309564233165

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{R})-2-[[(1~{R},4~{R},5~{R},7~{R},9~{R},10~{S},13~{R},15~{S})-5-carboxy-15-hydroxy-9-methyl-14-methylene-7-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxy-tetrahydropyran-4-yl] sulfate

SMILES C1(=C)C2CCC3C(C2)(C1O)CCC4C3(CC(CC4C(=O)O)OC5C(C(C(C(O5)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC(=O)CC(C)C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2C[C@@H](C(=O)O)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C

InChI 1/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/p-2/fC30H44O16S2/h34H/q-2

InChI_3D 1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-/m1/s1

AuxInfo 1/1/N:26,27,2,25,5,6,7,8,28,10,9,11,29,30,1,12,17,14,15,21,16,4,19,18,20,13,3,22,24,23,42,34,41,33,40,32,37,38,31,35,36,44,39,43,46,45,48,47/E:(1,2)(34,35)(36,37,38)(39,40,41)/F:26,27,2,25,5,6,7,8,28,10,9,11,29,30,1,12,17,14,15,21,16,4,19,18,20,13,3,22,24,23,42,34,41,40,33,32,37,38,31,35,36,44,39,43,46,45,48,47/E:(1,2)(36,37,38)(39,40,41)/CRV:47.6,48.6/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;s7;;;;s1s5s9;s1;s3s10;s7s14;s6;s10s11;;s18;s18;s19;s20;s8s9s13s16;s11s15s16;s24;;;s4;s21;s26s27s28;;;d3;d4;;;;;s21s22;s3;s13;s29;s4s20;s17s22;s18;s19;s31d35d36s45;s32d37d38s46;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s40;s41;s42;/rC:-2.4654,6.7847,0;-3.277,7.3689,0;3.8556,6.1154,0;3.2333,.0331,0;-2.1523,4.826,0;-1.1635,4.6472,0;.7922,6.9469,0;-.2021,7.1268,0;-1.4135,5.5191,0;2.477,4.8599,0;.8137,4.2636,0;-2.4893,5.7735,0;-1.5196,7.1265,0;2.1312,5.8173,0;1.1345,5.9984,0;-.5151,5.4086,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.854,6.3612,0;.4758,5.2215,0;1.4593,5.0404,0;5.3759,-.6065,0;6.1882,.5511,0;4.2182,.2057,0;-2.5903,1.1954,0;5.2032,.3784,0;1.9261,-2.3,0;-2.1433,-3.0288,0;4.2008,7.054,0;2.8903,-.9063,0;.5174,-2.1754,0;2.0508,-.8913,0;-2.7434,-1.7483,0;-.8627,-2.4287,0;0,2.0104,0;4.4958,5.3472,0;-1.9723,8.0182,0;-3.5748,1.0198,0;2.5912,.7997,0;1.2132,2.441,0;.642,-.7667,0;-1.4629,-1.1481,0;1.2841,-1.5333,0;-1.8031,-2.0885,0;-3.2269,7.8664,0;-3.7328,7.1635,0;-2.6452,4.7423,0;-2.1549,4.3261,0;-1.337,4.1782,0;-.7321,4.3944,0;1.2849,7.0321,0;.7941,7.4469,0;-.0285,7.5957,0;-.6335,7.3795,0;-1.5851,5.0494,0;-.9674,5.2934,0;2.7968,4.4755,0;2.9109,5.1085,0;.3206,4.1806,0;.8109,3.7636,0;-2.983,5.6943,0;-1.1049,7.4059,0;2.1333,6.3173,0;.6425,6.0871,0;-.19,5.7885,0;2.2501,3.8311,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.3688,4.5487,0;1.5499,5.5322,0;1.951,4.9499,0;4.8834,-.6929,0;5.8684,-.5202,0;5.4622,-1.099,0;6.2745,.0587,0;6.1018,1.0436,0;6.6807,.6375,0;4.3046,-.2867,0;4.1319,.6982,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.1169,.8709,0;4.9885,5.4324,0;-1.6994,8.4371,0;-3.7449,.5497,0;

Duplicates ChEBI2913_m1;ChEBI177574_m3_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2913_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2913_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2913_m1.sdf

Formula	C₃₀H₄₄O₁₆S₂
MW	724.79
InChIKey	FYQXODZRNSCOTR-UXEPTDRTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	94
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	16
HB_Donor	5
HB_Acceptor	11
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-1.77
logP	3.8286
PSA	266.48
MR	165.552
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-733.7428
PM7_Total_Energy_ev	-9360.42911
PM7_Electronic_Energy_ev	-105768.6893
PM7_Dipole_Debye	47.40021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.923
PM7_LUMO_Energy_ev	3.145
PM7_COSMO_Area_square_ang	594.04
PM7_COSMO_Volue_cubic_ang	802.76
PM7_Electron_Affinity_ev	-3.145
PM7_Ionization_Energy_ev	3.923
PM7_Energy_Gap_ev	7.068
PM7_Global_Hardness_ev	3.534
PM7_Global_Softness_ev	0.2829654782116582
PM7_Chemical_Potential_ev	-0.389
PM7_Electronigativity_ev	0.389
PM7_Back_Donation_Energy_ev	-0.8835
PM7_Electrophilicity_ev	0.021409309564233165
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-[[(1~{R},4~{R},5~{R},7~{R},9~{R},10~{S},13~{R},15~{S})-5-carboxy-15-hydroxy-9-methyl-14-methylene-7-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxy-tetrahydropyran-4-yl] sulfate
SMILES	C1(=C)C2CCC3C(C2)(C1O)CCC4C3(CC(CC4C(=O)O)OC5C(C(C(C(O5)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC(=O)CC(C)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2C[C@@H](C(=O)O)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C
InChI	1/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/p-2/fC30H44O16S2/h34H/q-2
InChI_3D	1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-/m1/s1
AuxInfo	1/1/N:26,27,2,25,5,6,7,8,28,10,9,11,29,30,1,12,17,14,15,21,16,4,19,18,20,13,3,22,24,23,42,34,41,33,40,32,37,38,31,35,36,44,39,43,46,45,48,47/E:(1,2)(34,35)(36,37,38)(39,40,41)/F:26,27,2,25,5,6,7,8,28,10,9,11,29,30,1,12,17,14,15,21,16,4,19,18,20,13,3,22,24,23,42,34,41,40,33,32,37,38,31,35,36,44,39,43,46,45,48,47/E:(1,2)(36,37,38)(39,40,41)/CRV:47.6,48.6/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;s7;;;;s1s5s9;s1;s3s10;s7s14;s6;s10s11;;s18;s18;s19;s20;s8s9s13s16;s11s15s16;s24;;;s4;s21;s26s27s28;;;d3;d4;;;;;s21s22;s3;s13;s29;s4s20;s17s22;s18;s19;s31d35d36s45;s32d37d38s46;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s40;s41;s42;/rC:-2.4654,6.7847,0;-3.277,7.3689,0;3.8556,6.1154,0;3.2333,.0331,0;-2.1523,4.826,0;-1.1635,4.6472,0;.7922,6.9469,0;-.2021,7.1268,0;-1.4135,5.5191,0;2.477,4.8599,0;.8137,4.2636,0;-2.4893,5.7735,0;-1.5196,7.1265,0;2.1312,5.8173,0;1.1345,5.9984,0;-.5151,5.4086,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.854,6.3612,0;.4758,5.2215,0;1.4593,5.0404,0;5.3759,-.6065,0;6.1882,.5511,0;4.2182,.2057,0;-2.5903,1.1954,0;5.2032,.3784,0;1.9261,-2.3,0;-2.1433,-3.0288,0;4.2008,7.054,0;2.8903,-.9063,0;.5174,-2.1754,0;2.0508,-.8913,0;-2.7434,-1.7483,0;-.8627,-2.4287,0;0,2.0104,0;4.4958,5.3472,0;-1.9723,8.0182,0;-3.5748,1.0198,0;2.5912,.7997,0;1.2132,2.441,0;.642,-.7667,0;-1.4629,-1.1481,0;1.2841,-1.5333,0;-1.8031,-2.0885,0;-3.2269,7.8664,0;-3.7328,7.1635,0;-2.6452,4.7423,0;-2.1549,4.3261,0;-1.337,4.1782,0;-.7321,4.3944,0;1.2849,7.0321,0;.7941,7.4469,0;-.0285,7.5957,0;-.6335,7.3795,0;-1.5851,5.0494,0;-.9674,5.2934,0;2.7968,4.4755,0;2.9109,5.1085,0;.3206,4.1806,0;.8109,3.7636,0;-2.983,5.6943,0;-1.1049,7.4059,0;2.1333,6.3173,0;.6425,6.0871,0;-.19,5.7885,0;2.2501,3.8311,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.3688,4.5487,0;1.5499,5.5322,0;1.951,4.9499,0;4.8834,-.6929,0;5.8684,-.5202,0;5.4622,-1.099,0;6.2745,.0587,0;6.1018,1.0436,0;6.6807,.6375,0;4.3046,-.2867,0;4.1319,.6982,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.1169,.8709,0;4.9885,5.4324,0;-1.6994,8.4371,0;-3.7449,.5497,0;
Duplicates	ChEBI2913_m1;ChEBI177574_m3_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2913_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2913_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2913_m1.sdf