CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181510_s0 (97036)

Formula C₂₉H₄₆O₁₁

MW 570.68

InChIKey APZDDWSEXQOLKA-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.21

logP 1.2954

PSA 183.21

MR 144.743

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -492.58512

PM7_Total_Energy_ev -7431.80548

PM7_Electronic_Energy_ev -83566.84253

PM7_Dipole_Debye 5.41922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev 0.659

PM7_COSMO_Area_square_ang 493.22

PM7_COSMO_Volue_cubic_ang 704.74

PM7_Electron_Affinity_ev -0.659

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 10.049

PM7_Global_Hardness_ev 5.0245

PM7_Global_Softness_ev 0.19902477858493384

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -1.256125

PM7_Electrophilicity_ev 1.8964663399343218

OPENEYE_Name 3-[(~{Z})-5-[(1~{S},3~{S},4~{a}~{R},6~{R},8~{a}~{S})-6-hydroxy-5,5,8~{a}-trimethyl-2-methylene-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-decalin-1-yl]-3-methyl-pent-2-enoxy]-3-oxo-propanoic acid

SMILES C1(=C)C(C2(CCC(C(C2CC1OC3C(C(C(C(O3)CO)O)O)O)(C)C)O)C)CCC(=CCOC(=O)CC(=O)O)C

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2C[C@@H]3[C@]([C@@H](C2=C)CC/C(=CCOC(=O)CC(=O)O)/C)(C)CC[C@H](C3(C)C)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C29H46O11/c1-15(9-11-38-23(34)13-22(32)33)6-7-17-16(2)18(12-20-28(3,4)21(31)8-10-29(17,20)5)39-27-26(37)25(36)24(35)19(14-30)40-27/h9,17-21,24-27,30-31,35-37H,2,6-8,10-14H2,1,3-5H3,(H,32,33)/f/h32H

InChI_3D 1S/C29H46O11/c1-15(9-11-38-23(34)13-22(32)33)6-7-17-16(2)18(12-20-28(3,4)21(31)8-10-29(17,20)5)39-27-26(37)25(36)24(35)19(14-30)40-27/h9,17-21,24-27,30-31,35-37H,2,6-8,10-14H2,1,3-5H3,(H,32,33)/b15-9-/t17-,18+,19+,20+,21-,24+,25+,26+,27+,29-/m1/s1

AuxInfo 1/1/N:21,2,23,24,22,26,28,7,3,8,25,9,27,29,4,1,10,11,17,12,13,5,6,15,14,16,18,20,19,38,34,30,33,31,36,35,37,39,40,32/E:(3,4)(32,33)/F:21,2,23,24,22,26,28,7,3,8,25,9,27,29,4,1,10,11,17,12,13,5,6,15,14,16,18,20,19,38,34,33,30,31,36,35,37,39,40,32/E:(3,4)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;;s7;;s1;s1s9;s9;s7;;s14;s14;s15;s16;s8s10s12;s12s13;s4;s19;s20;s20;s3;s4;s5s6;s10s26;s17;d5;d6;s17s18;s5;s13;s14;s15;s16;s29;s6s25;s11s18;s2;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;/rC:2.9455,4.2789,0;2.9377,2.529,0;4.4313,.4835,0;5.078,1.2462,0;6.7639,-3.461,0;6.0895,-1.5781,0;4.6986,7.2791,0;4.6912,6.2743,0;2.0776,5.7924,0;3.8135,4.7766,0;2.0775,4.7869,0;2.9542,6.285,0;3.83,7.7859,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8229,5.7782,0;2.954,7.2879,0;6.0619,1.0675,0;2.9534,5.2842,0;1.2299,6.9875,0;2.3626,8.9349,0;4.7685,-.458,0;4.7408,2.1876,0;6.4267,-2.5195,0;4.4036,3.1291,0;-1.4725,3.1448,0;6.1172,-4.2237,0;6.7363,-.8154,0;0,2.0104,0;7.7478,-3.6397,0;4.9619,9.1206,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.1056,-1.3994,0;1.4725,3.1448,0;3.3696,2.277,0;2.5036,2.2809,0;3.9393,.5728,0;4.8722,7.748,0;5.1904,7.1891,0;5.1841,6.3579,0;4.8596,5.8035,0;1.5848,5.7075,0;1.9102,6.2636,0;4.3065,4.8598,0;1.5853,4.8747,0;3.3877,6.5341,0;3.5108,8.1708,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.9725,.5756,0;6.1512,1.5595,0;6.5538,.9782,0;3.2003,4.8495,0;2.5186,5.0373,0;2.7064,5.719,0;1.3157,6.4949,0;1.1441,7.4801,0;.7373,6.9017,0;2.8331,9.1039,0;1.892,8.7659,0;2.1936,9.4055,0;5.2392,-.2894,0;4.2977,-.6266,0;5.2115,2.3562,0;4.2701,2.019,0;5.956,-2.6881,0;6.8975,-2.3509,0;4.8743,3.2977,0;3.9329,2.9605,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.9164,-4.1104,0;4.7933,9.5913,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI181510_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181510_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181510_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181510_s0.sdf

Formula	C₂₉H₄₆O₁₁
MW	570.68
InChIKey	APZDDWSEXQOLKA-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.21
logP	1.2954
PSA	183.21
MR	144.743
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-492.58512
PM7_Total_Energy_ev	-7431.80548
PM7_Electronic_Energy_ev	-83566.84253
PM7_Dipole_Debye	5.41922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	0.659
PM7_COSMO_Area_square_ang	493.22
PM7_COSMO_Volue_cubic_ang	704.74
PM7_Electron_Affinity_ev	-0.659
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	10.049
PM7_Global_Hardness_ev	5.0245
PM7_Global_Softness_ev	0.19902477858493384
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-1.256125
PM7_Electrophilicity_ev	1.8964663399343218
OPENEYE_Name	3-[(~{Z})-5-[(1~{S},3~{S},4~{a}~{R},6~{R},8~{a}~{S})-6-hydroxy-5,5,8~{a}-trimethyl-2-methylene-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-decalin-1-yl]-3-methyl-pent-2-enoxy]-3-oxo-propanoic acid
SMILES	C1(=C)C(C2(CCC(C(C2CC1OC3C(C(C(C(O3)CO)O)O)O)(C)C)O)C)CCC(=CCOC(=O)CC(=O)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2C[C@@H]3[C@]([C@@H](C2=C)CC/C(=CCOC(=O)CC(=O)O)/C)(C)CC[C@H](C3(C)C)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C29H46O11/c1-15(9-11-38-23(34)13-22(32)33)6-7-17-16(2)18(12-20-28(3,4)21(31)8-10-29(17,20)5)39-27-26(37)25(36)24(35)19(14-30)40-27/h9,17-21,24-27,30-31,35-37H,2,6-8,10-14H2,1,3-5H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H46O11/c1-15(9-11-38-23(34)13-22(32)33)6-7-17-16(2)18(12-20-28(3,4)21(31)8-10-29(17,20)5)39-27-26(37)25(36)24(35)19(14-30)40-27/h9,17-21,24-27,30-31,35-37H,2,6-8,10-14H2,1,3-5H3,(H,32,33)/b15-9-/t17-,18+,19+,20+,21-,24+,25+,26+,27+,29-/m1/s1
AuxInfo	1/1/N:21,2,23,24,22,26,28,7,3,8,25,9,27,29,4,1,10,11,17,12,13,5,6,15,14,16,18,20,19,38,34,30,33,31,36,35,37,39,40,32/E:(3,4)(32,33)/F:21,2,23,24,22,26,28,7,3,8,25,9,27,29,4,1,10,11,17,12,13,5,6,15,14,16,18,20,19,38,34,33,30,31,36,35,37,39,40,32/E:(3,4)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;;s7;;s1;s1s9;s9;s7;;s14;s14;s15;s16;s8s10s12;s12s13;s4;s19;s20;s20;s3;s4;s5s6;s10s26;s17;d5;d6;s17s18;s5;s13;s14;s15;s16;s29;s6s25;s11s18;s2;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;/rC:2.9455,4.2789,0;2.9377,2.529,0;4.4313,.4835,0;5.078,1.2462,0;6.7639,-3.461,0;6.0895,-1.5781,0;4.6986,7.2791,0;4.6912,6.2743,0;2.0776,5.7924,0;3.8135,4.7766,0;2.0775,4.7869,0;2.9542,6.285,0;3.83,7.7859,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8229,5.7782,0;2.954,7.2879,0;6.0619,1.0675,0;2.9534,5.2842,0;1.2299,6.9875,0;2.3626,8.9349,0;4.7685,-.458,0;4.7408,2.1876,0;6.4267,-2.5195,0;4.4036,3.1291,0;-1.4725,3.1448,0;6.1172,-4.2237,0;6.7363,-.8154,0;0,2.0104,0;7.7478,-3.6397,0;4.9619,9.1206,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.1056,-1.3994,0;1.4725,3.1448,0;3.3696,2.277,0;2.5036,2.2809,0;3.9393,.5728,0;4.8722,7.748,0;5.1904,7.1891,0;5.1841,6.3579,0;4.8596,5.8035,0;1.5848,5.7075,0;1.9102,6.2636,0;4.3065,4.8598,0;1.5853,4.8747,0;3.3877,6.5341,0;3.5108,8.1708,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.9725,.5756,0;6.1512,1.5595,0;6.5538,.9782,0;3.2003,4.8495,0;2.5186,5.0373,0;2.7064,5.719,0;1.3157,6.4949,0;1.1441,7.4801,0;.7373,6.9017,0;2.8331,9.1039,0;1.892,8.7659,0;2.1936,9.4055,0;5.2392,-.2894,0;4.2977,-.6266,0;5.2115,2.3562,0;4.2701,2.019,0;5.956,-2.6881,0;6.8975,-2.3509,0;4.8743,3.2977,0;3.9329,2.9605,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.9164,-4.1104,0;4.7933,9.5913,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI181510_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181510_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181510_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181510_s0.sdf