CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182728_s0 (97721)

Formula C₂₉H₄₂O₁₁

MW 566.64

InChIKey TZPGGHIYBMWPBI-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.66

logP 1.8708

PSA 169.05

MR 141.59

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -460.59174

PM7_Total_Energy_ev -7377.35664

PM7_Electronic_Energy_ev -78078.48674

PM7_Dipole_Debye 8.69661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.731

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 520.77

PM7_COSMO_Volue_cubic_ang 694.47

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 9.731

PM7_Energy_Gap_ev 9.047

PM7_Global_Hardness_ev 4.5235

PM7_Global_Softness_ev 0.22106775726760253

PM7_Chemical_Potential_ev -5.2075

PM7_Electronigativity_ev 5.2075

PM7_Back_Donation_Energy_ev -1.130875

PM7_Electrophilicity_ev 2.997463938322096

OPENEYE_Name 3-[[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[[(1~{R},4~{a}~{R},5~{R},8~{a}~{S})-1,4~{a}-dimethyl-6-methylene-5-[2-(5-oxo-2~{H}-furan-4-yl)ethyl]decalin-1-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid

SMILES C1=C(C(=O)OC1)CCC2C(=C)CCC3C2(CCCC3(C)COC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)C

Canonical_SMILES OC(=O)CC(=O)OC[C@@H]1O[C@H](OC[C@]2(C)CCC[C@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C29H42O11/c1-16-5-8-20-28(2,10-4-11-29(20,3)18(16)7-6-17-9-12-37-26(17)36)15-39-27-25(35)24(34)23(33)19(40-27)14-38-22(32)13-21(30)31/h9,18-20,23-25,27,33-35H,1,4-8,10-15H2,2-3H3,(H,30,31)/f/h30H

InChI_3D 1S/C29H42O11/c1-16-5-8-20-28(2,10-4-11-29(20,3)18(16)7-6-17-9-12-37-26(17)36)15-39-27-25(35)24(34)23(33)19(40-27)14-38-22(32)13-21(30)31/h9,18-20,23-25,27,33-35H,1,4-8,10-15H2,2-3H3,(H,30,31)/t18-,19+,20-,23+,24+,25+,27+,28+,29-/m1/s1

AuxInfo 1/1/N:5,24,23,11,9,25,27,10,1,13,12,8,26,28,29,4,2,14,19,15,6,7,17,16,18,3,20,22,21,31,35,32,37,36,38,30,33,39,40,34/E:(30,31)/F:5,24,23,11,9,25,27,10,1,13,12,8,26,28,29,4,2,14,19,15,6,7,17,16,18,3,20,22,21,35,31,32,37,36,38,30,33,39,40,34/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;;s1;s4;s9;;s11;s11;s4;s10;;s16;s16;s17;s18;s12s14s15;s13s15;s21;s22;s2;s6s7;s14s25;s19;s22;d3;d6;d7;s3s8;s19s20;s6;s16;s17;s18;s7s28;s20s29;s1;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;s36;s37;s38;/rC:4.0408,12.5819,0;4.5971,11.7491,0;5.5588,12.023,0;2.4396,8.7341,0;2.4463,10.4841,0;-3.4951,6.1296,0;-2.8037,4.2529,0;4.659,13.3699,0;1.5675,8.2334,0;1.5592,7.2278,0;4.1679,5.7196,0;4.1688,6.7244,0;3.2951,5.2199,0;3.3035,8.2293,0;2.4317,6.728,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3046,7.2276,0;2.4232,5.7252,0;2.4392,7.7288,0;.7017,6.0398,0;4.2521,10.8105,0;-3.1494,5.1912,0;3.9072,9.8719,0;-1.4725,3.1448,0;1.8182,4.0831,0;6.3438,11.4035,0;-2.8554,6.8982,0;-3.4435,3.4843,0;5.6016,13.0224,0;0,2.0104,0;-4.4806,6.2994,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.4725,3.1448,0;3.5411,12.6009,0;2.8803,10.7324,0;2.0143,10.7357,0;4.8797,13.8185,0;4.2357,13.636,0;1.3985,8.7039,0;1.0745,8.1496,0;1.0672,7.3168,0;1.388,6.7581,0;4.3376,5.2493,0;4.6604,5.8055,0;4.661,6.6367,0;4.3411,7.1938,0;2.9728,4.8377,0;3.6153,4.836,0;3.7958,8.142,0;2.8632,6.4754,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.6897,8.1615,0;2.1886,7.2961,0;2.0065,7.9793,0;.7916,6.5317,0;.6118,5.548,0;.2099,6.1297,0;3.7828,10.983,0;4.7214,10.638,0;-2.6802,5.3641,0;-3.6186,5.0184,0;4.3765,9.6994,0;3.4379,10.0444,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.349,4.256,0;2.2874,3.9103,0;-4.6535,6.7685,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI182728_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182728_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182728_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182728_s0.sdf

Formula	C₂₉H₄₂O₁₁
MW	566.64
InChIKey	TZPGGHIYBMWPBI-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.66
logP	1.8708
PSA	169.05
MR	141.59
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-460.59174
PM7_Total_Energy_ev	-7377.35664
PM7_Electronic_Energy_ev	-78078.48674
PM7_Dipole_Debye	8.69661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.731
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	520.77
PM7_COSMO_Volue_cubic_ang	694.47
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	9.731
PM7_Energy_Gap_ev	9.047
PM7_Global_Hardness_ev	4.5235
PM7_Global_Softness_ev	0.22106775726760253
PM7_Chemical_Potential_ev	-5.2075
PM7_Electronigativity_ev	5.2075
PM7_Back_Donation_Energy_ev	-1.130875
PM7_Electrophilicity_ev	2.997463938322096
OPENEYE_Name	3-[[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[[(1~{R},4~{a}~{R},5~{R},8~{a}~{S})-1,4~{a}-dimethyl-6-methylene-5-[2-(5-oxo-2~{H}-furan-4-yl)ethyl]decalin-1-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid
SMILES	C1=C(C(=O)OC1)CCC2C(=C)CCC3C2(CCCC3(C)COC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)C
Canonical_SMILES	OC(=O)CC(=O)OC[C@@H]1O[C@H](OC[C@]2(C)CCC[C@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C29H42O11/c1-16-5-8-20-28(2,10-4-11-29(20,3)18(16)7-6-17-9-12-37-26(17)36)15-39-27-25(35)24(34)23(33)19(40-27)14-38-22(32)13-21(30)31/h9,18-20,23-25,27,33-35H,1,4-8,10-15H2,2-3H3,(H,30,31)/f/h30H
InChI_3D	1S/C29H42O11/c1-16-5-8-20-28(2,10-4-11-29(20,3)18(16)7-6-17-9-12-37-26(17)36)15-39-27-25(35)24(34)23(33)19(40-27)14-38-22(32)13-21(30)31/h9,18-20,23-25,27,33-35H,1,4-8,10-15H2,2-3H3,(H,30,31)/t18-,19+,20-,23+,24+,25+,27+,28+,29-/m1/s1
AuxInfo	1/1/N:5,24,23,11,9,25,27,10,1,13,12,8,26,28,29,4,2,14,19,15,6,7,17,16,18,3,20,22,21,31,35,32,37,36,38,30,33,39,40,34/E:(30,31)/F:5,24,23,11,9,25,27,10,1,13,12,8,26,28,29,4,2,14,19,15,6,7,17,16,18,3,20,22,21,35,31,32,37,36,38,30,33,39,40,34/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;;s1;s4;s9;;s11;s11;s4;s10;;s16;s16;s17;s18;s12s14s15;s13s15;s21;s22;s2;s6s7;s14s25;s19;s22;d3;d6;d7;s3s8;s19s20;s6;s16;s17;s18;s7s28;s20s29;s1;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;s36;s37;s38;/rC:4.0408,12.5819,0;4.5971,11.7491,0;5.5588,12.023,0;2.4396,8.7341,0;2.4463,10.4841,0;-3.4951,6.1296,0;-2.8037,4.2529,0;4.659,13.3699,0;1.5675,8.2334,0;1.5592,7.2278,0;4.1679,5.7196,0;4.1688,6.7244,0;3.2951,5.2199,0;3.3035,8.2293,0;2.4317,6.728,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3046,7.2276,0;2.4232,5.7252,0;2.4392,7.7288,0;.7017,6.0398,0;4.2521,10.8105,0;-3.1494,5.1912,0;3.9072,9.8719,0;-1.4725,3.1448,0;1.8182,4.0831,0;6.3438,11.4035,0;-2.8554,6.8982,0;-3.4435,3.4843,0;5.6016,13.0224,0;0,2.0104,0;-4.4806,6.2994,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.4725,3.1448,0;3.5411,12.6009,0;2.8803,10.7324,0;2.0143,10.7357,0;4.8797,13.8185,0;4.2357,13.636,0;1.3985,8.7039,0;1.0745,8.1496,0;1.0672,7.3168,0;1.388,6.7581,0;4.3376,5.2493,0;4.6604,5.8055,0;4.661,6.6367,0;4.3411,7.1938,0;2.9728,4.8377,0;3.6153,4.836,0;3.7958,8.142,0;2.8632,6.4754,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.6897,8.1615,0;2.1886,7.2961,0;2.0065,7.9793,0;.7916,6.5317,0;.6118,5.548,0;.2099,6.1297,0;3.7828,10.983,0;4.7214,10.638,0;-2.6802,5.3641,0;-3.6186,5.0184,0;4.3765,9.6994,0;3.4379,10.0444,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.349,4.256,0;2.2874,3.9103,0;-4.6535,6.7685,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI182728_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182728_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182728_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182728_s0.sdf