CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189890_s0 (104001)

Formula C₃₂H₄₆O₁₆

MW 686.71

InChIKey MCCMYXSRCBDORE-WFWSDZKONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 16

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.78

logP -1.0438

PSA 277.41

MR 159.434

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -640.07108

PM7_Total_Energy_ev -9274.584

PM7_Electronic_Energy_ev -109496.69595

PM7_Dipole_Debye 7.94221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev 0.42

PM7_COSMO_Area_square_ang 546.38

PM7_COSMO_Volue_cubic_ang 773.54

PM7_Electron_Affinity_ev -0.42

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 9.712

PM7_Global_Hardness_ev 4.856

PM7_Global_Softness_ev 0.20593080724876442

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -1.214

PM7_Electrophilicity_ev 2.026163097199341

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

SMILES c1cocc1C(C2(CCC3C(C24C(O4)C(=O)O)(C(=O)CC(C3(CO)C(CC(=O)O)O)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(CO)[C@H](CC(=O)O)O)C(O)(C)C)c2cocc2)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C32H46O16/c1-28(2,44)17-9-18(35)30(4)16(31(17,13-34)19(36)10-20(37)38)5-7-29(3,32(30)25(48-32)26(42)43)24(14-6-8-45-12-14)47-27-23(41)22(40)21(39)15(11-33)46-27/h6,8,12,15-17,19,21-25,27,33-34,36,39-41,44H,5,7,9-11,13H2,1-4H3,(H,37,38)(H,42,43)/f/h37,42H

InChI_3D 1S/C32H46O16/c1-28(2,44)17-9-18(35)30(4)16(31(17,13-34)19(36)10-20(37)38)5-7-29(3,32(30)25(48-32)26(42)43)24(14-6-8-45-12-14)47-27-23(41)22(40)21(39)15(11-33)46-27/h6,8,12,15-17,19,21-25,27,33-34,36,39-41,44H,5,7,9-11,13H2,1-4H3,(H,37,38)(H,42,43)/t15-,16+,17-,19-,21-,22-,23-,24-,25+,27+,29-,30-,31-,32+/m0/s1

AuxInfo 1/1/N:25,26,24,23,9,1,10,2,8,27,28,3,29,4,17,12,13,5,31,7,15,14,16,30,11,6,18,32,21,19,22,20,44,45,33,46,35,40,42,41,43,34,39,47,36,38,48,37/E:(1,2)(37,38)(42,43)/F:25,26,24,23,9,1,10,2,8,27,28,3,29,4,17,12,13,5,31,7,15,14,16,30,11,6,18,32,21,19,22,20,44,45,33,46,40,35,42,41,43,39,34,47,36,38,48,37/E:(1,2)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;;s9;s6;s9;s8;;s14;s14;s15;s16;s5s12;s11s19;s10s20;s12s13;s19;s21;;;s7;s17;s22;s4s21;s22s27;s13s25s26;d5;d6;d7;s2s3;s11s20;s17s18;s6;s7;s14;s15;s16;s28;s29;s31;s32;s18s30;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s39;s40;s41;s42;s43;s44;s45;s46;s47;/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;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;4.1421,3.1127,0;2.6976,1.9103,0;8.084,1.6002,0;9.3681,2.1928,0;8.1377,5.5487,0;-2.5903,1.1954,0;5.1551,5.3083,0;1.5589,3.3794,0;7.3691,4.9089,0;8.4297,2.5386,0;5.4916,.837,0;5.163,-.3158,0;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;4.6585,6.1763,0;6.7293,5.6775,0;8.7754,3.4769,0;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;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;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;4.7211,5.06,0;5.5891,5.5566,0;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;4.1585,6.1783,0;6.9022,6.1467,0;9.2682,3.5618,0;

Duplicates ChEBI189890_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189890_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189890_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189890_s0.sdf

Formula	C₃₂H₄₆O₁₆
MW	686.71
InChIKey	MCCMYXSRCBDORE-WFWSDZKONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	16
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.78
logP	-1.0438
PSA	277.41
MR	159.434
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-640.07108
PM7_Total_Energy_ev	-9274.584
PM7_Electronic_Energy_ev	-109496.69595
PM7_Dipole_Debye	7.94221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	0.42
PM7_COSMO_Area_square_ang	546.38
PM7_COSMO_Volue_cubic_ang	773.54
PM7_Electron_Affinity_ev	-0.42
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	9.712
PM7_Global_Hardness_ev	4.856
PM7_Global_Softness_ev	0.20593080724876442
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-1.214
PM7_Electrophilicity_ev	2.026163097199341
OPENEYE_Name	(1~{R},2~{S},2'~{S},4~{a}~{S},5~{S},6~{R},8~{a}~{R})-5-[(1~{S})-2-carboxy-1-hydroxy-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]-5-(hydroxymethyl)-6-(1-hydroxy-1-methyl-ethyl)-2,8~{a}-dimethyl-8-oxo-spiro[decalin-1,3'-oxirane]-2'-carboxylic acid
SMILES	c1cocc1C(C2(CCC3C(C24C(O4)C(=O)O)(C(=O)CC(C3(CO)C(CC(=O)O)O)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(CO)[C@H](CC(=O)O)O)C(O)(C)C)c2cocc2)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C32H46O16/c1-28(2,44)17-9-18(35)30(4)16(31(17,13-34)19(36)10-20(37)38)5-7-29(3,32(30)25(48-32)26(42)43)24(14-6-8-45-12-14)47-27-23(41)22(40)21(39)15(11-33)46-27/h6,8,12,15-17,19,21-25,27,33-34,36,39-41,44H,5,7,9-11,13H2,1-4H3,(H,37,38)(H,42,43)/f/h37,42H
InChI_3D	1S/C32H46O16/c1-28(2,44)17-9-18(35)30(4)16(31(17,13-34)19(36)10-20(37)38)5-7-29(3,32(30)25(48-32)26(42)43)24(14-6-8-45-12-14)47-27-23(41)22(40)21(39)15(11-33)46-27/h6,8,12,15-17,19,21-25,27,33-34,36,39-41,44H,5,7,9-11,13H2,1-4H3,(H,37,38)(H,42,43)/t15-,16+,17-,19-,21-,22-,23-,24-,25+,27+,29-,30-,31-,32+/m0/s1
AuxInfo	1/1/N:25,26,24,23,9,1,10,2,8,27,28,3,29,4,17,12,13,5,31,7,15,14,16,30,11,6,18,32,21,19,22,20,44,45,33,46,35,40,42,41,43,34,39,47,36,38,48,37/E:(1,2)(37,38)(42,43)/F:25,26,24,23,9,1,10,2,8,27,28,3,29,4,17,12,13,5,31,7,15,14,16,30,11,6,18,32,21,19,22,20,44,45,33,46,40,35,42,41,43,39,34,47,36,38,48,37/E:(1,2)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;;s9;s6;s9;s8;;s14;s14;s15;s16;s5s12;s11s19;s10s20;s12s13;s19;s21;;;s7;s17;s22;s4s21;s22s27;s13s25s26;d5;d6;d7;s2s3;s11s20;s17s18;s6;s7;s14;s15;s16;s28;s29;s31;s32;s18s30;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s39;s40;s41;s42;s43;s44;s45;s46;s47;/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;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;4.1421,3.1127,0;2.6976,1.9103,0;8.084,1.6002,0;9.3681,2.1928,0;8.1377,5.5487,0;-2.5903,1.1954,0;5.1551,5.3083,0;1.5589,3.3794,0;7.3691,4.9089,0;8.4297,2.5386,0;5.4916,.837,0;5.163,-.3158,0;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;4.6585,6.1763,0;6.7293,5.6775,0;8.7754,3.4769,0;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;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;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;4.7211,5.06,0;5.5891,5.5566,0;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;4.1585,6.1783,0;6.9022,6.1467,0;9.2682,3.5618,0;
Duplicates	ChEBI189890_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189890_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189890_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189890_s0.sdf