CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191782_s0 (105535)

Formula C₃₄H₄₈O₁₆

MW 712.74

InChIKey MUZNNCNJBAPYJF-YPPCEJMSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 16

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.36

logP 0.5546

PSA 263.25

MR 168.01

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -641.30703

PM7_Total_Energy_ev -9547.43446

PM7_Electronic_Energy_ev -115438.77192

PM7_Dipole_Debye 1.94501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev 0.512

PM7_COSMO_Area_square_ang 570.13

PM7_COSMO_Volue_cubic_ang 822.21

PM7_Electron_Affinity_ev -0.512

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 9.809

PM7_Global_Hardness_ev 4.9045

PM7_Global_Softness_ev 0.20389438270975635

PM7_Chemical_Potential_ev -4.3925

PM7_Electronigativity_ev 4.3925

PM7_Back_Donation_Energy_ev -1.226125

PM7_Electrophilicity_ev 1.9669748445305333

OPENEYE_Name (1~{R},2~{S},2'~{S},4~{a}~{S},5~{S},6~{R},8~{a}~{R})-5-[(1~{S})-1-acetoxy-2-carboxy-ethyl]-2-[(~{S})-3-furyl-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-methyl]-6-(1-hydroxy-1-methyl-ethyl)-2,5,8~{a}-trimethyl-8-oxo-spiro[decalin-1,3'-oxirane]-2'-carboxylic acid

SMILES c1cocc1C(C2(CCC3C(C24C(O4)C(=O)O)(C(=O)CC(C3(C)C(CC(=O)O)OC(=O)C)C(C)(C)O)C)C)OC5C(C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]([C@]2(C)CC[C@@H]3[C@@]([C@@]42O[C@@H]4C(=O)O)(C)C(=O)C[C@H]([C@@]3(C)[C@@H](OC(=O)C)CC(=O)O)C(O)(C)C)c2ccoc2)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)/f/h38,43H

InChI_3D 1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)/t17-,18-,19-,21-,23-,24-,25-,26-,27+,29+,31-,32-,33-,34+/m0/s1

AuxInfo 1/1/N:24,28,29,26,27,25,10,1,11,2,9,30,31,3,7,4,18,13,14,5,33,8,16,15,17,32,12,6,19,34,22,23,20,21,47,37,35,38,43,45,44,46,36,42,48,39,49,41,50,40/E:(2,3)(38,39)(43,44)/F:24,28,29,26,27,25,10,1,11,2,9,30,31,3,7,4,18,13,14,5,33,8,16,15,17,32,12,6,19,34,22,23,20,21,47,37,35,43,38,45,44,46,42,36,48,39,49,41,50,40/E:(2,3)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s5;;s10;s6;s10;s9;;s15;s15;s16;s17;s5s13;s12s20;s11s21;s13s14;s7;s20;s22;s23;;;s8;s18;s4s22;s23s30;s14s28s29;d5;d6;d7;d8;s2s3;s12s21;s18s19;s6;s8;s15;s16;s17;s31;s34;s7s33;s19s32;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s42;s43;s44;s45;s46;s47;s48;/rC:-.3543,4.9485,0;-1.3535,4.9859,0;-.915,3.4266,0;-.0832,3.9844,0;5.6691,1.8211,0;4.2989,.1876,0;7.0751,6.6158,0;8.9062,6.1885,0;6.6101,2.1594,0;4.3196,4.0968,0;3.3785,3.7585,0;4.3029,1.1876,0;5.0831,3.451,0;6.7876,3.1436,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9056,2.4669,0;3.9645,2.1286,0;3.201,2.7744,0;6.0241,3.7893,0;6.4353,7.3844,0;4.1421,3.1127,0;2.6976,1.9103,0;5.1551,5.3083,0;8.084,1.6002,0;9.3681,2.1928,0;8.1377,5.5487,0;-2.5903,1.1954,0;1.5589,3.3794,0;7.3691,4.9089,0;8.4297,2.5386,0;5.4916,.837,0;5.163,-.3158,0;8.0605,6.7856,0;9.8446,5.8428,0;-1.7037,4.0488,0;3.3187,1.3651,0;0,2.0104,0;3.4309,-.309,0;8.7365,7.174,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;8.7754,3.4769,0;6.7293,5.6775,0;1.2132,2.441,0;-.0449,5.3413,0;-1.6308,5.402,0;-.9343,2.9269,0;7.1101,2.1575,0;6.695,1.6667,0;4.0713,4.5308,0;4.7039,4.4167,0;2.8785,3.7605,0;3.2937,4.2512,0;4.7956,1.2724,0;5.4648,3.1281,0;7.0393,3.5756,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;6.8196,7.7043,0;6.051,7.0645,0;6.1154,7.7687,0;4.465,3.4945,0;3.8192,2.7309,0;3.7603,3.4356,0;3.1296,1.6586,0;2.2656,2.162,0;2.4459,1.4783,0;4.7211,5.06,0;5.5891,5.5566,0;4.9068,5.7423,0;7.6148,1.7731,0;8.5532,1.4274,0;7.9112,1.131,0;9.1952,1.7237,0;9.5409,2.662,0;9.8372,2.02,0;8.4576,5.1644,0;7.8178,5.933,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.7318,3.8486,0;7.689,4.5247,0;3.429,-.809,0;9.1208,7.4938,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;9.2682,3.5618,0;

Duplicates ChEBI191782_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191782_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191782_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191782_s0.sdf

Formula	C₃₄H₄₈O₁₆
MW	712.74
InChIKey	MUZNNCNJBAPYJF-YPPCEJMSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	16
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.36
logP	0.5546
PSA	263.25
MR	168.01
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-641.30703
PM7_Total_Energy_ev	-9547.43446
PM7_Electronic_Energy_ev	-115438.77192
PM7_Dipole_Debye	1.94501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	0.512
PM7_COSMO_Area_square_ang	570.13
PM7_COSMO_Volue_cubic_ang	822.21
PM7_Electron_Affinity_ev	-0.512
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	9.809
PM7_Global_Hardness_ev	4.9045
PM7_Global_Softness_ev	0.20389438270975635
PM7_Chemical_Potential_ev	-4.3925
PM7_Electronigativity_ev	4.3925
PM7_Back_Donation_Energy_ev	-1.226125
PM7_Electrophilicity_ev	1.9669748445305333
OPENEYE_Name	(1~{R},2~{S},2'~{S},4~{a}~{S},5~{S},6~{R},8~{a}~{R})-5-[(1~{S})-1-acetoxy-2-carboxy-ethyl]-2-[(~{S})-3-furyl-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-methyl]-6-(1-hydroxy-1-methyl-ethyl)-2,5,8~{a}-trimethyl-8-oxo-spiro[decalin-1,3'-oxirane]-2'-carboxylic acid
SMILES	c1cocc1C(C2(CCC3C(C24C(O4)C(=O)O)(C(=O)CC(C3(C)C(CC(=O)O)OC(=O)C)C(C)(C)O)C)C)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]([C@]2(C)CC[C@@H]3[C@@]([C@@]42O[C@@H]4C(=O)O)(C)C(=O)C[C@H]([C@@]3(C)[C@@H](OC(=O)C)CC(=O)O)C(O)(C)C)c2ccoc2)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)/f/h38,43H
InChI_3D	1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)/t17-,18-,19-,21-,23-,24-,25-,26-,27+,29+,31-,32-,33-,34+/m0/s1
AuxInfo	1/1/N:24,28,29,26,27,25,10,1,11,2,9,30,31,3,7,4,18,13,14,5,33,8,16,15,17,32,12,6,19,34,22,23,20,21,47,37,35,38,43,45,44,46,36,42,48,39,49,41,50,40/E:(2,3)(38,39)(43,44)/F:24,28,29,26,27,25,10,1,11,2,9,30,31,3,7,4,18,13,14,5,33,8,16,15,17,32,12,6,19,34,22,23,20,21,47,37,35,43,38,45,44,46,42,36,48,39,49,41,50,40/E:(2,3)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s5;;s10;s6;s10;s9;;s15;s15;s16;s17;s5s13;s12s20;s11s21;s13s14;s7;s20;s22;s23;;;s8;s18;s4s22;s23s30;s14s28s29;d5;d6;d7;d8;s2s3;s12s21;s18s19;s6;s8;s15;s16;s17;s31;s34;s7s33;s19s32;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s42;s43;s44;s45;s46;s47;s48;/rC:-.3543,4.9485,0;-1.3535,4.9859,0;-.915,3.4266,0;-.0832,3.9844,0;5.6691,1.8211,0;4.2989,.1876,0;7.0751,6.6158,0;8.9062,6.1885,0;6.6101,2.1594,0;4.3196,4.0968,0;3.3785,3.7585,0;4.3029,1.1876,0;5.0831,3.451,0;6.7876,3.1436,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9056,2.4669,0;3.9645,2.1286,0;3.201,2.7744,0;6.0241,3.7893,0;6.4353,7.3844,0;4.1421,3.1127,0;2.6976,1.9103,0;5.1551,5.3083,0;8.084,1.6002,0;9.3681,2.1928,0;8.1377,5.5487,0;-2.5903,1.1954,0;1.5589,3.3794,0;7.3691,4.9089,0;8.4297,2.5386,0;5.4916,.837,0;5.163,-.3158,0;8.0605,6.7856,0;9.8446,5.8428,0;-1.7037,4.0488,0;3.3187,1.3651,0;0,2.0104,0;3.4309,-.309,0;8.7365,7.174,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;8.7754,3.4769,0;6.7293,5.6775,0;1.2132,2.441,0;-.0449,5.3413,0;-1.6308,5.402,0;-.9343,2.9269,0;7.1101,2.1575,0;6.695,1.6667,0;4.0713,4.5308,0;4.7039,4.4167,0;2.8785,3.7605,0;3.2937,4.2512,0;4.7956,1.2724,0;5.4648,3.1281,0;7.0393,3.5756,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;6.8196,7.7043,0;6.051,7.0645,0;6.1154,7.7687,0;4.465,3.4945,0;3.8192,2.7309,0;3.7603,3.4356,0;3.1296,1.6586,0;2.2656,2.162,0;2.4459,1.4783,0;4.7211,5.06,0;5.5891,5.5566,0;4.9068,5.7423,0;7.6148,1.7731,0;8.5532,1.4274,0;7.9112,1.131,0;9.1952,1.7237,0;9.5409,2.662,0;9.8372,2.02,0;8.4576,5.1644,0;7.8178,5.933,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.7318,3.8486,0;7.689,4.5247,0;3.429,-.809,0;9.1208,7.4938,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;9.2682,3.5618,0;
Duplicates	ChEBI191782_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191782_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191782_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191782_s0.sdf