CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190037 (104133)

Formula C₂₆H₄₂O₁₀

MW 514.61

InChIKey VEZJUFUSLIUNOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.26

logP -0.4193

PSA 177.14

MR 126.325

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.71668

PM7_Total_Energy_ev -6714.53658

PM7_Electronic_Energy_ev -68672.35781

PM7_Dipole_Debye 5.23469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.888

PM7_LUMO_Energy_ev 0.631

PM7_COSMO_Area_square_ang 457.57

PM7_COSMO_Volue_cubic_ang 606.01

PM7_Electron_Affinity_ev -0.631

PM7_Ionization_Energy_ev 9.888

PM7_Energy_Gap_ev 10.519

PM7_Global_Hardness_ev 5.2595

PM7_Global_Softness_ev 0.19013214183857782

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -1.314875

PM7_Electrophilicity_ev 2.036601601863295

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{S},4~{S},5~{R},9~{R},10~{S},13~{R},14~{R})-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

SMILES C(=O)(C1(CCCC2(C1CCC34C2(CCC(C3)C(C4)(CO)O)O)C)C)OC5C(C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]24[C@@]3(O)CC[C@H](C2)[C@@](C4)(O)CO)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H42O10/c1-22(21(32)36-20-19(31)18(30)17(29)15(11-27)35-20)6-3-7-23(2)16(22)5-8-24-10-14(4-9-26(23,24)34)25(33,12-24)13-28/h14-20,27-31,33-34H,3-13H2,1-2H3

InChI_3D 1S/C26H42O10/c1-22(21(32)36-20-19(31)18(30)17(29)15(11-27)35-20)6-3-7-23(2)16(22)5-8-24-10-14(4-9-26(23,24)34)25(33,12-24)13-28/h14-20,27-31,33-34H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19-,20+,22-,23-,24+,25+,26-/m1/s1

AuxInfo 1/0/N:23,24,2,4,3,5,7,6,8,9,25,10,26,11,16,12,14,13,15,17,1,18,20,19,22,21,34,35,30,29,31,27,33,32,28,36/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s2;s4;;;s4s9;s3;;s13;s13;s14;s15;s1s5s12;s6s9s10;s7s12;s8s19s20;s10s11;s18;s20;s16;s22;d1;s16s17;s13;s14;s15;s21;s22;s25;s26;s1s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;s35;/rC:.5734,3.2096,0;-.4255,5.2869,0;2.5673,4.7418,0;2.2049,8.3524,0;-.0828,4.3277,0;3.2207,5.5125,0;.2336,6.0662,0;1.5552,7.5859,0;2.4352,7.366,0;3.8799,6.6533,0;3.1939,8.17,0;1.5748,4.9202,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;2.8841,6.4601,0;1.2319,5.8792,0;1.8898,6.6435,0;4.0573,7.6431,0;1.7827,3.6437,0;.5829,5.1185,0;-2.5903,1.1954,0;5.7287,7.1244,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.2222,5.7004,0;4.7779,9.2378,0;-3.5748,1.0198,0;6.6838,6.8281,0;1.2132,2.441,0;-.7452,5.6714,0;-.8598,5.0391,0;2.3945,4.2726,0;2.9992,4.4899,0;2.3792,8.821,0;1.7734,8.605,0;-.5756,4.2433,0;-.0847,3.8277,0;3.5398,5.1276,0;3.6554,5.7595,0;.4085,6.5346,0;-.1979,6.3188,0;1.2361,7.9709,0;1.1204,7.3389,0;2.1145,7.7496,0;2.0165,7.0927,0;3.9142,6.1544,0;4.3791,6.6261,0;3.3724,8.6371,0;1.8979,5.3017,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.5306,3.212,0;2.0348,4.0755,0;2.2145,3.3916,0;.2025,5.443,0;.9633,4.794,0;.2584,4.7381,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.5805,6.6469,0;5.8769,7.602,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.7137,5.6085,0;4.4863,9.644,0;-3.7449,.5497,0;6.7942,6.3404,0;

Duplicates ChEBI190037

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190037.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190037.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190037.sdf

Formula	C₂₆H₄₂O₁₀
MW	514.61
InChIKey	VEZJUFUSLIUNOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.26
logP	-0.4193
PSA	177.14
MR	126.325
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.71668
PM7_Total_Energy_ev	-6714.53658
PM7_Electronic_Energy_ev	-68672.35781
PM7_Dipole_Debye	5.23469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.888
PM7_LUMO_Energy_ev	0.631
PM7_COSMO_Area_square_ang	457.57
PM7_COSMO_Volue_cubic_ang	606.01
PM7_Electron_Affinity_ev	-0.631
PM7_Ionization_Energy_ev	9.888
PM7_Energy_Gap_ev	10.519
PM7_Global_Hardness_ev	5.2595
PM7_Global_Softness_ev	0.19013214183857782
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-1.314875
PM7_Electrophilicity_ev	2.036601601863295
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{S},4~{S},5~{R},9~{R},10~{S},13~{R},14~{R})-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
SMILES	C(=O)(C1(CCCC2(C1CCC34C2(CCC(C3)C(C4)(CO)O)O)C)C)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]24[C@@]3(O)CC[C@H](C2)[C@@](C4)(O)CO)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H42O10/c1-22(21(32)36-20-19(31)18(30)17(29)15(11-27)35-20)6-3-7-23(2)16(22)5-8-24-10-14(4-9-26(23,24)34)25(33,12-24)13-28/h14-20,27-31,33-34H,3-13H2,1-2H3
InChI_3D	1S/C26H42O10/c1-22(21(32)36-20-19(31)18(30)17(29)15(11-27)35-20)6-3-7-23(2)16(22)5-8-24-10-14(4-9-26(23,24)34)25(33,12-24)13-28/h14-20,27-31,33-34H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19-,20+,22-,23-,24+,25+,26-/m1/s1
AuxInfo	1/0/N:23,24,2,4,3,5,7,6,8,9,25,10,26,11,16,12,14,13,15,17,1,18,20,19,22,21,34,35,30,29,31,27,33,32,28,36/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s2;s4;;;s4s9;s3;;s13;s13;s14;s15;s1s5s12;s6s9s10;s7s12;s8s19s20;s10s11;s18;s20;s16;s22;d1;s16s17;s13;s14;s15;s21;s22;s25;s26;s1s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;s35;/rC:.5734,3.2096,0;-.4255,5.2869,0;2.5673,4.7418,0;2.2049,8.3524,0;-.0828,4.3277,0;3.2207,5.5125,0;.2336,6.0662,0;1.5552,7.5859,0;2.4352,7.366,0;3.8799,6.6533,0;3.1939,8.17,0;1.5748,4.9202,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;2.8841,6.4601,0;1.2319,5.8792,0;1.8898,6.6435,0;4.0573,7.6431,0;1.7827,3.6437,0;.5829,5.1185,0;-2.5903,1.1954,0;5.7287,7.1244,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.2222,5.7004,0;4.7779,9.2378,0;-3.5748,1.0198,0;6.6838,6.8281,0;1.2132,2.441,0;-.7452,5.6714,0;-.8598,5.0391,0;2.3945,4.2726,0;2.9992,4.4899,0;2.3792,8.821,0;1.7734,8.605,0;-.5756,4.2433,0;-.0847,3.8277,0;3.5398,5.1276,0;3.6554,5.7595,0;.4085,6.5346,0;-.1979,6.3188,0;1.2361,7.9709,0;1.1204,7.3389,0;2.1145,7.7496,0;2.0165,7.0927,0;3.9142,6.1544,0;4.3791,6.6261,0;3.3724,8.6371,0;1.8979,5.3017,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.5306,3.212,0;2.0348,4.0755,0;2.2145,3.3916,0;.2025,5.443,0;.9633,4.794,0;.2584,4.7381,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.5805,6.6469,0;5.8769,7.602,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.7137,5.6085,0;4.4863,9.644,0;-3.7449,.5497,0;6.7942,6.3404,0;
Duplicates	ChEBI190037
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190037.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190037.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190037.sdf