CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181245_s0 (96868)

Formula C₃₆H₆₀O₁₂

MW 684.86

InChIKey RCCBGOMNZWYBTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 113

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 12

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.34

logP 0.5993

PSA 217.6

MR 174.046

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -560.73434

PM7_Total_Energy_ev -8776.15438

PM7_Electronic_Energy_ev -107094.10478

PM7_Dipole_Debye 2.16734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.758

PM7_LUMO_Energy_ev 0.627

PM7_COSMO_Area_square_ang 600.68

PM7_COSMO_Volue_cubic_ang 835.72

PM7_Electron_Affinity_ev -0.627

PM7_Ionization_Energy_ev 9.758

PM7_Energy_Gap_ev 10.385

PM7_Global_Hardness_ev 5.1925

PM7_Global_Softness_ev 0.19258545979778527

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -1.298125

PM7_Electrophilicity_ev 2.0071054646124216

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{S},3~{S},4~{R},6~{R},7~{S},8~{S},11~{S},12~{S},15~{R},16~{R})-4,6-dihydroxy-7,12,16-trimethyl-15-[(1~{R},3~{R},4~{R})-3,4,5-trihydroxy-1,5-dimethyl-hexyl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylate

SMILES C(=O)(C1(C2CCC3C4(C2(C4)C(CC1O)O)CCC5(C3(CCC5C(C)CC(C(C(C)(C)O)O)O)C)C)C)OC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](OC(=O)[C@]2(C)[C@H](O)C[C@H]([C@]34[C@@H]2CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](C[C@H]([C@H](C(O)(C)C)O)O)C)C)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3

InChI_3D 1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,32-,33+,34+,35+,36-/m1/s1

AuxInfo 1/0/N:28,29,30,27,26,25,3,2,4,6,7,5,32,8,31,9,33,12,34,18,11,10,13,14,16,15,17,35,19,1,36,24,23,20,21,22,44,45,39,40,42,41,43,46,37,47,38,48/E:(2,3)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;;s2;s3;s4;s8;s8;;s15;s15;s16;s17;s1s10s13;s5s9s11;s9s10s14s21;s6s11;s7s12s23;s20;s23;s24;;;;s18;;s12s28s32;s32;s34;s29s30s35;d1;s18s19;s13;s14;s15;s16;s17;s31;s34;s35;s36;s1s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s35;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:.5734,3.2096,0;2.5606,4.7499,0;3.2076,5.5187,0;4.7821,8.2304,0;1.5239,7.5772,0;4.507,7.2652,0;2.1717,8.3456,0;-.4112,5.2756,0;.8785,6.8084,0;1.5756,4.9223,0;2.8579,6.4644,0;3.9492,8.7902,0;-.069,4.3257,0;.2351,6.0479,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;1.8703,6.639,0;1.2275,5.8648,0;3.5041,7.2287,0;3.1593,8.1712,0;2.4308,3.2662,0;4.2695,5.6549,0;2.517,7.4047,0;3.4498,10.743,0;.6667,13.616,0;-.7474,13.6384,0;-2.5903,1.1954,0;2.0358,10.7654,0;2.7316,10.0472,0;1.34,11.4837,0;.6442,12.2019,0;-.0516,12.9202,0;-.412,3.0398,0;0,2.0104,0;-1.7935,4.0275,0;-1.2789,6.9256,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;2.0582,12.1795,0;-.074,11.5062,0;-.7698,12.2244,0;1.2132,2.441,0;2.9934,4.4997,0;2.3897,4.28,0;3.6399,5.77,0;3.5293,5.1359,0;5.0161,8.6723,0;5.246,8.0439,0;1.0915,7.3262,0;1.2025,7.9602,0;4.9995,7.1792,0;4.4729,6.7664,0;1.7391,8.5963,0;2.3432,8.8153,0;-.8447,5.0264,0;-.7325,5.6587,0;.3866,6.7191,0;.8759,7.3084,0;1.7457,4.4521,0;2.5374,6.0807,0;4.2699,9.1738,0;-.0707,3.8257,0;.4084,6.5169,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.6827,3.6981,0;2.1788,2.8343,0;2.8627,3.0142,0;3.8199,5.4362,0;4.7191,5.8736,0;4.4882,5.2053,0;2.9002,7.0836,0;2.1338,7.7258,0;2.1959,7.0215,0;3.1019,11.1021,0;3.7977,10.3838,0;3.8089,11.0909,0;1.0146,13.2568,0;.3188,13.9751,0;1.0258,13.9639,0;-.3882,13.9863,0;-1.1065,13.2905,0;-1.0953,13.9976,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.6766,10.4175,0;2.3949,11.1133,0;2.3724,9.6993,0;.9809,11.1358,0;1.0033,12.5498,0;-1.966,3.5582,0;-1.278,7.4256,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;2.5391,12.0424,0;.0477,11.0212,0;-1.2507,12.3615,0;

Duplicates ChEBI181245_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181245_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181245_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181245_s0.sdf

Formula	C₃₆H₆₀O₁₂
MW	684.86
InChIKey	RCCBGOMNZWYBTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	113
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	12
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.34
logP	0.5993
PSA	217.6
MR	174.046
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-560.73434
PM7_Total_Energy_ev	-8776.15438
PM7_Electronic_Energy_ev	-107094.10478
PM7_Dipole_Debye	2.16734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.758
PM7_LUMO_Energy_ev	0.627
PM7_COSMO_Area_square_ang	600.68
PM7_COSMO_Volue_cubic_ang	835.72
PM7_Electron_Affinity_ev	-0.627
PM7_Ionization_Energy_ev	9.758
PM7_Energy_Gap_ev	10.385
PM7_Global_Hardness_ev	5.1925
PM7_Global_Softness_ev	0.19258545979778527
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-1.298125
PM7_Electrophilicity_ev	2.0071054646124216
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{S},3~{S},4~{R},6~{R},7~{S},8~{S},11~{S},12~{S},15~{R},16~{R})-4,6-dihydroxy-7,12,16-trimethyl-15-[(1~{R},3~{R},4~{R})-3,4,5-trihydroxy-1,5-dimethyl-hexyl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylate
SMILES	C(=O)(C1(C2CCC3C4(C2(C4)C(CC1O)O)CCC5(C3(CCC5C(C)CC(C(C(C)(C)O)O)O)C)C)C)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](OC(=O)[C@]2(C)[C@H](O)C[C@H]([C@]34[C@@H]2CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](C[C@H]([C@H](C(O)(C)C)O)O)C)C)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3
InChI_3D	1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,32-,33+,34+,35+,36-/m1/s1
AuxInfo	1/0/N:28,29,30,27,26,25,3,2,4,6,7,5,32,8,31,9,33,12,34,18,11,10,13,14,16,15,17,35,19,1,36,24,23,20,21,22,44,45,39,40,42,41,43,46,37,47,38,48/E:(2,3)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;;s2;s3;s4;s8;s8;;s15;s15;s16;s17;s1s10s13;s5s9s11;s9s10s14s21;s6s11;s7s12s23;s20;s23;s24;;;;s18;;s12s28s32;s32;s34;s29s30s35;d1;s18s19;s13;s14;s15;s16;s17;s31;s34;s35;s36;s1s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s35;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:.5734,3.2096,0;2.5606,4.7499,0;3.2076,5.5187,0;4.7821,8.2304,0;1.5239,7.5772,0;4.507,7.2652,0;2.1717,8.3456,0;-.4112,5.2756,0;.8785,6.8084,0;1.5756,4.9223,0;2.8579,6.4644,0;3.9492,8.7902,0;-.069,4.3257,0;.2351,6.0479,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;1.8703,6.639,0;1.2275,5.8648,0;3.5041,7.2287,0;3.1593,8.1712,0;2.4308,3.2662,0;4.2695,5.6549,0;2.517,7.4047,0;3.4498,10.743,0;.6667,13.616,0;-.7474,13.6384,0;-2.5903,1.1954,0;2.0358,10.7654,0;2.7316,10.0472,0;1.34,11.4837,0;.6442,12.2019,0;-.0516,12.9202,0;-.412,3.0398,0;0,2.0104,0;-1.7935,4.0275,0;-1.2789,6.9256,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;2.0582,12.1795,0;-.074,11.5062,0;-.7698,12.2244,0;1.2132,2.441,0;2.9934,4.4997,0;2.3897,4.28,0;3.6399,5.77,0;3.5293,5.1359,0;5.0161,8.6723,0;5.246,8.0439,0;1.0915,7.3262,0;1.2025,7.9602,0;4.9995,7.1792,0;4.4729,6.7664,0;1.7391,8.5963,0;2.3432,8.8153,0;-.8447,5.0264,0;-.7325,5.6587,0;.3866,6.7191,0;.8759,7.3084,0;1.7457,4.4521,0;2.5374,6.0807,0;4.2699,9.1738,0;-.0707,3.8257,0;.4084,6.5169,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.6827,3.6981,0;2.1788,2.8343,0;2.8627,3.0142,0;3.8199,5.4362,0;4.7191,5.8736,0;4.4882,5.2053,0;2.9002,7.0836,0;2.1338,7.7258,0;2.1959,7.0215,0;3.1019,11.1021,0;3.7977,10.3838,0;3.8089,11.0909,0;1.0146,13.2568,0;.3188,13.9751,0;1.0258,13.9639,0;-.3882,13.9863,0;-1.1065,13.2905,0;-1.0953,13.9976,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.6766,10.4175,0;2.3949,11.1133,0;2.3724,9.6993,0;.9809,11.1358,0;1.0033,12.5498,0;-1.966,3.5582,0;-1.278,7.4256,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;2.5391,12.0424,0;.0477,11.0212,0;-1.2507,12.3615,0;
Duplicates	ChEBI181245_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181245_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181245_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181245_s0.sdf