CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182857_s0 (97794)

Formula C₂₉H₄₆O₁₇

MW 666.67

InChIKey NVTNFOILVVPXHM-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 93

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 17

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -1.71

logP -2.362

PSA 268.43

MR 153.231

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -734.19751

PM7_Total_Energy_ev -9203.18415

PM7_Electronic_Energy_ev -102049.48302

PM7_Dipole_Debye 5.84666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev 0.139

PM7_COSMO_Area_square_ang 587.64

PM7_COSMO_Volue_cubic_ang 786.07

PM7_Electron_Affinity_ev -0.139

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 9.934

PM7_Global_Hardness_ev 4.967

PM7_Global_Softness_ev 0.20132876988121604

PM7_Chemical_Potential_ev -4.828

PM7_Electronigativity_ev 4.828

PM7_Back_Donation_Energy_ev -1.24175

PM7_Electrophilicity_ev 2.3464449365814373

OPENEYE_Name (3~{S})-5-[[(2~{S},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-[(~{E},1~{R})-6-methoxy-1,5-dimethyl-6-oxo-1-vinyl-hex-4-enoxy]-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid

SMILES C=CC(C)(CCC=C(C(=O)OC)C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2[C@H](COC(=O)C[C@](CC(=O)O)(O)C)O[C@H]([C@@H]([C@H]2O)O)O[C@](CC/C=C(/C(=O)OC)C)(C=C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C29H46O17/c1-6-29(4,9-7-8-14(2)25(39)41-5)46-27-23(38)21(36)24(45-26-22(37)20(35)19(34)15(12-30)43-26)16(44-27)13-42-18(33)11-28(3,40)10-17(31)32/h6,8,15-16,19-24,26-27,30,34-38,40H,1,7,9-13H2,2-5H3,(H,31,32)/f/h31H

InChI_3D 1S/C29H46O17/c1-6-29(4,9-7-8-14(2)25(39)41-5)46-27-23(38)21(36)24(45-26-22(37)20(35)19(34)15(12-30)43-26)16(44-27)13-42-18(33)11-28(3,40)10-17(31)32/h6,8,15-16,19-24,26-27,30,34-38,40H,1,7,9-13H2,2-5H3,(H,31,32)/b14-8+/t15-,16-,19-,20-,21+,22-,23+,24-,26+,27-,28-,29-/m0/s1

AuxInfo 1/1/N:1,18,20,19,21,2,22,3,27,23,24,25,26,4,14,15,6,7,10,8,9,12,13,11,5,16,17,29,28,41,31,35,32,38,36,37,39,40,30,42,43,44,33,34,45,46/E:(31,32)/F:1,18,20,19,21,2,22,3,27,23,24,25,26,4,14,15,6,7,10,8,9,12,13,11,5,16,17,29,28,41,35,31,32,38,36,37,39,40,30,42,43,44,33,34,45,46/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;;;s8;s9;s8;s9;s10;s11;s12;s13;s4;;;;s3;s6;s7;s14;s15;s22;s2s19s27;s20s23s24;d5;d6;d7;s14s16;s15s17;s6;s8;s9;s10;s12;s13;s25;s29;s5s21;s7s26;s11s16;s17s28;s1;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s35;s36;s37;s38;s39;s40;s41;s42;/rC:1.2561,8.8519,0;1.9003,8.0871,0;-1.2609,8.1673,0;-1.4365,9.1518,0;-2.3768,9.492,0;7.5104,-.8701,0;4.9514,2.2042,0;;.575,3.5579,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;.2321,4.4973,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;-.6717,9.7961,0;2.5005,6.8065,0;5.4623,.0273,0;-4.082,9.1879,0;-.3206,7.8271,0;6.8706,-.1015,0;5.5911,1.4357,0;-2.5903,1.1954,0;3.3261,2.8031,0;.6198,7.4869,0;1.5601,7.1467,0;6.2309,.6671,0;-2.5524,10.4765,0;8.4959,-.7004,0;5.2971,3.1426,0;0,2.0104,0;1.8703,5.0953,0;7.1646,-1.8084,0;1.1236,-1.3417,0;-.41,3.3852,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8914,5.839,0;-3.5748,1.0198,0;6.9995,1.3068,0;-3.1416,8.8477,0;3.9659,2.0345,0;1.2132,2.441,0;1.2199,6.2064,0;1.4262,9.322,0;.7638,8.7641,0;2.3926,8.1748,0;-1.6433,7.8452,0;-.321,-.3833,0;.5735,3.0579,0;-1.36,.5838,0;1.9912,3.1281,0;1.0376,.0273,0;-.201,4.2473,0;-1.0404,1.9719,0;2.6411,4.3955,0;1.3597,1.4149,0;.4467,5.516,0;-.9938,10.1785,0;-.3495,9.4137,0;-.2893,10.1182,0;2.6706,7.2767,0;2.3304,6.3363,0;2.9707,6.6364,0;5.1424,.4116,0;5.7822,-.357,0;5.078,-.2925,0;-4.2521,8.7177,0;-3.9119,9.6581,0;-4.5522,9.358,0;-.1505,8.2973,0;-.4907,7.3569,0;7.2549,.2184,0;6.4863,-.4214,0;5.2068,1.1158,0;5.9754,1.7555,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.7104,3.123,0;2.9419,2.4832,0;.7899,7.9571,0;.4497,7.0167,0;7.4845,-2.1927,0;.9521,-1.8113,0;-.5815,2.9156,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.3839,5.7527,0;-3.7449,.5497,0;7.4686,1.1339,0;

Duplicates ChEBI182857_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182857_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182857_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182857_s0.sdf

Formula	C₂₉H₄₆O₁₇
MW	666.67
InChIKey	NVTNFOILVVPXHM-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	93
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	17
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-1.71
logP	-2.362
PSA	268.43
MR	153.231
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-734.19751
PM7_Total_Energy_ev	-9203.18415
PM7_Electronic_Energy_ev	-102049.48302
PM7_Dipole_Debye	5.84666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	0.139
PM7_COSMO_Area_square_ang	587.64
PM7_COSMO_Volue_cubic_ang	786.07
PM7_Electron_Affinity_ev	-0.139
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	9.934
PM7_Global_Hardness_ev	4.967
PM7_Global_Softness_ev	0.20132876988121604
PM7_Chemical_Potential_ev	-4.828
PM7_Electronigativity_ev	4.828
PM7_Back_Donation_Energy_ev	-1.24175
PM7_Electrophilicity_ev	2.3464449365814373
OPENEYE_Name	(3~{S})-5-[[(2~{S},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-[(~{E},1~{R})-6-methoxy-1,5-dimethyl-6-oxo-1-vinyl-hex-4-enoxy]-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid
SMILES	C=CC(C)(CCC=C(C(=O)OC)C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2[C@H](COC(=O)C[C@](CC(=O)O)(O)C)O[C@H]([C@@H]([C@H]2O)O)O[C@](CC/C=C(/C(=O)OC)C)(C=C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C29H46O17/c1-6-29(4,9-7-8-14(2)25(39)41-5)46-27-23(38)21(36)24(45-26-22(37)20(35)19(34)15(12-30)43-26)16(44-27)13-42-18(33)11-28(3,40)10-17(31)32/h6,8,15-16,19-24,26-27,30,34-38,40H,1,7,9-13H2,2-5H3,(H,31,32)/f/h31H
InChI_3D	1S/C29H46O17/c1-6-29(4,9-7-8-14(2)25(39)41-5)46-27-23(38)21(36)24(45-26-22(37)20(35)19(34)15(12-30)43-26)16(44-27)13-42-18(33)11-28(3,40)10-17(31)32/h6,8,15-16,19-24,26-27,30,34-38,40H,1,7,9-13H2,2-5H3,(H,31,32)/b14-8+/t15-,16-,19-,20-,21+,22-,23+,24-,26+,27-,28-,29-/m0/s1
AuxInfo	1/1/N:1,18,20,19,21,2,22,3,27,23,24,25,26,4,14,15,6,7,10,8,9,12,13,11,5,16,17,29,28,41,31,35,32,38,36,37,39,40,30,42,43,44,33,34,45,46/E:(31,32)/F:1,18,20,19,21,2,22,3,27,23,24,25,26,4,14,15,6,7,10,8,9,12,13,11,5,16,17,29,28,41,35,31,32,38,36,37,39,40,30,42,43,44,33,34,45,46/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;;;s8;s9;s8;s9;s10;s11;s12;s13;s4;;;;s3;s6;s7;s14;s15;s22;s2s19s27;s20s23s24;d5;d6;d7;s14s16;s15s17;s6;s8;s9;s10;s12;s13;s25;s29;s5s21;s7s26;s11s16;s17s28;s1;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s35;s36;s37;s38;s39;s40;s41;s42;/rC:1.2561,8.8519,0;1.9003,8.0871,0;-1.2609,8.1673,0;-1.4365,9.1518,0;-2.3768,9.492,0;7.5104,-.8701,0;4.9514,2.2042,0;;.575,3.5579,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;.2321,4.4973,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;-.6717,9.7961,0;2.5005,6.8065,0;5.4623,.0273,0;-4.082,9.1879,0;-.3206,7.8271,0;6.8706,-.1015,0;5.5911,1.4357,0;-2.5903,1.1954,0;3.3261,2.8031,0;.6198,7.4869,0;1.5601,7.1467,0;6.2309,.6671,0;-2.5524,10.4765,0;8.4959,-.7004,0;5.2971,3.1426,0;0,2.0104,0;1.8703,5.0953,0;7.1646,-1.8084,0;1.1236,-1.3417,0;-.41,3.3852,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8914,5.839,0;-3.5748,1.0198,0;6.9995,1.3068,0;-3.1416,8.8477,0;3.9659,2.0345,0;1.2132,2.441,0;1.2199,6.2064,0;1.4262,9.322,0;.7638,8.7641,0;2.3926,8.1748,0;-1.6433,7.8452,0;-.321,-.3833,0;.5735,3.0579,0;-1.36,.5838,0;1.9912,3.1281,0;1.0376,.0273,0;-.201,4.2473,0;-1.0404,1.9719,0;2.6411,4.3955,0;1.3597,1.4149,0;.4467,5.516,0;-.9938,10.1785,0;-.3495,9.4137,0;-.2893,10.1182,0;2.6706,7.2767,0;2.3304,6.3363,0;2.9707,6.6364,0;5.1424,.4116,0;5.7822,-.357,0;5.078,-.2925,0;-4.2521,8.7177,0;-3.9119,9.6581,0;-4.5522,9.358,0;-.1505,8.2973,0;-.4907,7.3569,0;7.2549,.2184,0;6.4863,-.4214,0;5.2068,1.1158,0;5.9754,1.7555,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.7104,3.123,0;2.9419,2.4832,0;.7899,7.9571,0;.4497,7.0167,0;7.4845,-2.1927,0;.9521,-1.8113,0;-.5815,2.9156,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.3839,5.7527,0;-3.7449,.5497,0;7.4686,1.1339,0;
Duplicates	ChEBI182857_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182857_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182857_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182857_s0.sdf