CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191417_s0 (105232)

Formula C₃₇H₆₀O₁₂

MW 696.87

InChIKey KKUOJZVNLJCTPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 115

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.84

logP 1.2109

PSA 206.6

MR 176.662

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -550.04356

PM7_Total_Energy_ev -8898.8763

PM7_Electronic_Energy_ev -110612.02198

PM7_Dipole_Debye 4.5568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.765

PM7_LUMO_Energy_ev 0.639

PM7_COSMO_Area_square_ang 604.01

PM7_COSMO_Volue_cubic_ang 857.41

PM7_Electron_Affinity_ev -0.639

PM7_Ionization_Energy_ev 9.765

PM7_Energy_Gap_ev 10.404

PM7_Global_Hardness_ev 5.202

PM7_Global_Softness_ev 0.1922337562475971

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -1.3005

PM7_Electrophilicity_ev 2.0012465397923878

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})-15-[(1~{S})-1-[(2~{S},4~{S},5~{R})-4,5-dihydroxy-4-isopropyl-tetrahydrofuran-2-yl]ethyl]-4,6-dihydroxy-7,12,16-trimethyl-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(C6CC(C(O6)O)(C(C)C)O)C)C)C)C)OC7C(C(C(C(O7)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@H]2O[C@H]([C@@](C2)(O)C(C)C)O)C)C)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C37H60O12/c1-17(2)37(46)14-20(48-31(37)45)18(3)19-9-10-33(5)22-7-8-23-34(6,30(44)49-29-28(43)27(42)26(41)21(15-38)47-29)24(39)13-25(40)36(23)16-35(22,36)12-11-32(19,33)4/h17-29,31,38-43,45-46H,7-16H2,1-6H3

InChI_3D 1S/C37H60O12/c1-17(2)37(46)14-20(48-31(37)45)18(3)19-9-10-33(5)22-7-8-23-34(6,30(44)49-29-28(43)27(42)26(41)21(15-38)47-29)24(39)13-25(40)36(23)16-35(22,36)12-11-32(19,33)4/h17-29,31,38-43,45-46H,7-16H2,1-6H3/t18-,19+,20-,21-,22-,23+,24+,25+,26-,27-,28-,29+,31+,32+,33-,34-,35-,36+,37-/m0/s1

AuxInfo 1/0/N:33,34,32,31,30,29,3,2,4,6,7,5,8,9,35,10,37,36,13,19,20,12,11,14,15,17,16,18,21,1,22,27,26,23,24,25,28,48,41,42,44,43,45,38,46,47,40,39,49/E:(1,2)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;;;s2;s3;s4;s8;s8;;s16;s16;s9;s17;s18;;s1s11s14;s5s10s12;s10s11s15s24;s6s12;s7s13s26;s9s22;s23;s26;s27;;;;s20;s13s19s32;s28s33s34;d1;s19s22;s20s21;s14;s15;s16;s17;s18;s22;s28;s35;s1s21;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;s18;s19;s20;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s37;s41;s42;s43;s44;s45;s46;s47;s48;/rC:.5734,3.2096,0;-.4708,4.2716,0;-1.4592,4.453,0;-4.3993,5.5429,0;-1.4702,7.1123,0;-3.5729,4.9735,0;-2.4589,7.2928,0;1.4872,6.5682,0;-5.5325,9.3713,0;-.4831,6.9299,0;.1793,5.0314,0;-1.7912,5.405,0;-4.113,6.5048,0;1.8277,5.6176,0;.4972,6.7526,0;;-.8675,.4975,0;.8675,.4975,0;-5.7179,8.3887,0;-.8675,1.5027,0;.8675,1.5027,0;-7.1409,9.1625,0;1.1784,4.8517,0;-1.1404,6.1681,0;-.1519,5.9799,0;-2.776,5.5834,0;-3.1097,6.5299,0;-6.4123,9.8498,0;2.6901,3.9699,0;-2.365,3.8823,0;-2.1265,6.3473,0;-3.8938,9.2461,0;-7.0893,11.7482,0;-8.4994,11.6404,0;-2.5903,1.1954,0;-3.9735,8.2492,0;-7.7405,10.9893,0;-.412,3.0398,0;-6.7094,8.2554,0;0,2.0104,0;3.3477,6.4849,0;1.1066,8.3931,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-7.9945,8.6415,0;-5.419,11.2905,0;-3.5748,1.0198,0;1.2132,2.441,0;-.6455,3.8031,0;-.04,4.0178,0;-1.9525,4.3717,0;-1.4637,3.953,0;-4.861,5.7349,0;-4.6384,5.1038,0;-.9769,7.1938,0;-1.466,7.6122,0;-3.8981,4.5937,0;-3.2291,4.6103,0;-2.2847,7.7615,0;-2.89,7.546,0;1.9802,6.6517,0;1.4913,7.0682,0;-5.3404,9.833,0;-5.0534,9.2282,0;-.0468,7.174,0;-.7993,7.3173,0;.3473,4.5604,0;-1.2997,5.3129,0;-4.6045,6.5966,0;2.1471,5.233,0;.0651,7.0042,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-5.7044,7.8889,0;-1.0404,1.9719,0;1.3597,1.4149,0;-7.4444,9.5599,0;2.4381,3.538,0;2.942,4.4018,0;3.1219,3.718,0;-2.851,3.7649,0;-1.879,3.9997,0;-2.2476,3.3963,0;-2.2178,5.8557,0;-2.0352,6.8389,0;-1.6349,6.256,0;-3.3954,9.2062,0;-4.3922,9.2859,0;-3.8539,9.7445,0;-7.4688,12.0738,0;-6.7098,11.4226,0;-6.7637,12.1277,0;-8.825,11.261,0;-8.1738,12.0199,0;-8.8789,11.966,0;-2.5025,.7032,0;-2.6781,1.6877,0;-3.4751,8.2094,0;-8.066,10.6098,0;3.7794,6.2327,0;.7878,8.7782,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-7.9822,8.1417,0;-4.9206,11.2506,0;-3.7449,.5497,0;

Duplicates ChEBI191417_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191417_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191417_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191417_s0.sdf

Formula	C₃₇H₆₀O₁₂
MW	696.87
InChIKey	KKUOJZVNLJCTPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	115
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.84
logP	1.2109
PSA	206.6
MR	176.662
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-550.04356
PM7_Total_Energy_ev	-8898.8763
PM7_Electronic_Energy_ev	-110612.02198
PM7_Dipole_Debye	4.5568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.765
PM7_LUMO_Energy_ev	0.639
PM7_COSMO_Area_square_ang	604.01
PM7_COSMO_Volue_cubic_ang	857.41
PM7_Electron_Affinity_ev	-0.639
PM7_Ionization_Energy_ev	9.765
PM7_Energy_Gap_ev	10.404
PM7_Global_Hardness_ev	5.202
PM7_Global_Softness_ev	0.1922337562475971
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-1.3005
PM7_Electrophilicity_ev	2.0012465397923878
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})-15-[(1~{S})-1-[(2~{S},4~{S},5~{R})-4,5-dihydroxy-4-isopropyl-tetrahydrofuran-2-yl]ethyl]-4,6-dihydroxy-7,12,16-trimethyl-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(C6CC(C(O6)O)(C(C)C)O)C)C)C)C)OC7C(C(C(C(O7)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@H]2O[C@H]([C@@](C2)(O)C(C)C)O)C)C)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C37H60O12/c1-17(2)37(46)14-20(48-31(37)45)18(3)19-9-10-33(5)22-7-8-23-34(6,30(44)49-29-28(43)27(42)26(41)21(15-38)47-29)24(39)13-25(40)36(23)16-35(22,36)12-11-32(19,33)4/h17-29,31,38-43,45-46H,7-16H2,1-6H3
InChI_3D	1S/C37H60O12/c1-17(2)37(46)14-20(48-31(37)45)18(3)19-9-10-33(5)22-7-8-23-34(6,30(44)49-29-28(43)27(42)26(41)21(15-38)47-29)24(39)13-25(40)36(23)16-35(22,36)12-11-32(19,33)4/h17-29,31,38-43,45-46H,7-16H2,1-6H3/t18-,19+,20-,21-,22-,23+,24+,25+,26-,27-,28-,29+,31+,32+,33-,34-,35-,36+,37-/m0/s1
AuxInfo	1/0/N:33,34,32,31,30,29,3,2,4,6,7,5,8,9,35,10,37,36,13,19,20,12,11,14,15,17,16,18,21,1,22,27,26,23,24,25,28,48,41,42,44,43,45,38,46,47,40,39,49/E:(1,2)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;;;s2;s3;s4;s8;s8;;s16;s16;s9;s17;s18;;s1s11s14;s5s10s12;s10s11s15s24;s6s12;s7s13s26;s9s22;s23;s26;s27;;;;s20;s13s19s32;s28s33s34;d1;s19s22;s20s21;s14;s15;s16;s17;s18;s22;s28;s35;s1s21;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;s18;s19;s20;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s37;s41;s42;s43;s44;s45;s46;s47;s48;/rC:.5734,3.2096,0;-.4708,4.2716,0;-1.4592,4.453,0;-4.3993,5.5429,0;-1.4702,7.1123,0;-3.5729,4.9735,0;-2.4589,7.2928,0;1.4872,6.5682,0;-5.5325,9.3713,0;-.4831,6.9299,0;.1793,5.0314,0;-1.7912,5.405,0;-4.113,6.5048,0;1.8277,5.6176,0;.4972,6.7526,0;;-.8675,.4975,0;.8675,.4975,0;-5.7179,8.3887,0;-.8675,1.5027,0;.8675,1.5027,0;-7.1409,9.1625,0;1.1784,4.8517,0;-1.1404,6.1681,0;-.1519,5.9799,0;-2.776,5.5834,0;-3.1097,6.5299,0;-6.4123,9.8498,0;2.6901,3.9699,0;-2.365,3.8823,0;-2.1265,6.3473,0;-3.8938,9.2461,0;-7.0893,11.7482,0;-8.4994,11.6404,0;-2.5903,1.1954,0;-3.9735,8.2492,0;-7.7405,10.9893,0;-.412,3.0398,0;-6.7094,8.2554,0;0,2.0104,0;3.3477,6.4849,0;1.1066,8.3931,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-7.9945,8.6415,0;-5.419,11.2905,0;-3.5748,1.0198,0;1.2132,2.441,0;-.6455,3.8031,0;-.04,4.0178,0;-1.9525,4.3717,0;-1.4637,3.953,0;-4.861,5.7349,0;-4.6384,5.1038,0;-.9769,7.1938,0;-1.466,7.6122,0;-3.8981,4.5937,0;-3.2291,4.6103,0;-2.2847,7.7615,0;-2.89,7.546,0;1.9802,6.6517,0;1.4913,7.0682,0;-5.3404,9.833,0;-5.0534,9.2282,0;-.0468,7.174,0;-.7993,7.3173,0;.3473,4.5604,0;-1.2997,5.3129,0;-4.6045,6.5966,0;2.1471,5.233,0;.0651,7.0042,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-5.7044,7.8889,0;-1.0404,1.9719,0;1.3597,1.4149,0;-7.4444,9.5599,0;2.4381,3.538,0;2.942,4.4018,0;3.1219,3.718,0;-2.851,3.7649,0;-1.879,3.9997,0;-2.2476,3.3963,0;-2.2178,5.8557,0;-2.0352,6.8389,0;-1.6349,6.256,0;-3.3954,9.2062,0;-4.3922,9.2859,0;-3.8539,9.7445,0;-7.4688,12.0738,0;-6.7098,11.4226,0;-6.7637,12.1277,0;-8.825,11.261,0;-8.1738,12.0199,0;-8.8789,11.966,0;-2.5025,.7032,0;-2.6781,1.6877,0;-3.4751,8.2094,0;-8.066,10.6098,0;3.7794,6.2327,0;.7878,8.7782,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-7.9822,8.1417,0;-4.9206,11.2506,0;-3.7449,.5497,0;
Duplicates	ChEBI191417_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191417_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191417_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191417_s0.sdf