CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189708 (103864)

Formula C₃₆H₅₄O₁₀

MW 646.82

InChIKey HLDYLAJAWSKPFZ-BLHHPTNJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 105

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.85

logP 4.3291

PSA 170.82

MR 169.847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.26385

PM7_Total_Energy_ev -8105.63699

PM7_Electronic_Energy_ev -94583.8655

PM7_Dipole_Debye 9.57547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev 0.023

PM7_COSMO_Area_square_ang 572.82

PM7_COSMO_Volue_cubic_ang 793.5

PM7_Electron_Affinity_ev -0.023

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 9.553

PM7_Global_Hardness_ev 4.7765

PM7_Global_Softness_ev 0.20935831675913325

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.194125

PM7_Electrophilicity_ev 2.3653053752747826

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxo-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1=O)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)C)(C(=O)O)C

Canonical_SMILES O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C

InChI 1/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/f/h41,43H

InChI_3D 1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1

AuxInfo 1/1/N:35,36,32,31,33,30,34,6,7,11,10,13,9,12,8,1,14,2,15,3,18,19,21,20,22,17,16,4,23,5,29,26,25,27,24,28,37,44,43,45,38,41,39,42,46,40/E:(1,2)(41,42)(43,44)/F:35,36,32,31,33,30,34,6,7,11,10,13,9,12,8,1,14,2,15,3,18,19,21,20,22,17,16,4,23,5,29,26,25,27,24,28,37,44,43,45,41,38,42,39,46,40/E:(1,2)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s6;s7;s8;s9;;s2s14;s3;s4;s6;s7;s17;s20;s21;s22;s2s8;s5s9s14;s12s13s15;s11s16s18;s10s16s24;s18s19;s24;s25;s26;s27;s28;s29;s29;d3;d4;d5;s17s23;s4;s5;s20;s21;s22;s19s23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s41;s42;s43;s44;s45;/rC:5.9404,4.8561,0;5.9468,5.8661,0;5.0621,4.354,0;-1.2132,2.441,0;10.3303,6.6192,0;2.4397,5.8998,0;2.4315,2.8725,0;5.0781,7.4121,0;8.6197,7.3671,0;3.323,6.3973,0;3.2998,3.3713,0;5.9716,7.9121,0;7.7422,7.8922,0;7.7128,5.845,0;6.8347,6.3653,0;4.1818,4.8681,0;-.8675,1.5027,0;2.4373,4.8805,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.0723,6.3823,0;8.6023,6.3426,0;6.8496,7.3894,0;3.3041,4.3713,0;4.1939,5.882,0;1.5655,4.3844,0;5.0645,5.3823,0;9.1766,4.6895,0;7.7093,6.8786,0;2.4351,3.8764,0;3.3222,5.3918,0;.5796,4.2171,0;.9774,6.0326,0;5.0575,3.354,0;-.5734,3.2096,0;10.9609,5.8431,0;0,2.0104,0;-2.1987,2.6108,0;10.6871,7.5534,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;6.3721,4.6038,0;1.9469,5.8155,0;2.2724,6.3709,0;2.752,2.4887,0;2.1091,2.4903,0;4.585,7.3294,0;4.9122,7.8838,0;8.7982,7.8342,0;9.1106,7.2722,0;3.0057,6.7837,0;3.6485,6.7768,0;3.7925,3.4563,0;3.4694,2.9009,0;5.6553,8.2994,0;6.298,8.2908,0;7.4255,8.2791,0;8.0689,8.2707,0;8.0293,5.4579,0;7.3868,5.4659,0;6.405,6.6209,0;4.1784,4.3681,0;-1.3597,1.4149,0;2.4338,4.3805,0;1.067,3.4688,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.5645,5.3784,0;4.5645,5.3862,0;5.0606,4.8823,0;9.6489,4.8536,0;8.7043,4.5254,0;9.3407,4.2172,0;7.9647,7.3084,0;7.4538,6.4488,0;8.1391,6.6232,0;2.1877,4.3109,0;2.6826,3.4419,0;2.0007,3.629,0;3.5673,4.956,0;3.0771,5.8276,0;2.8864,5.1467,0;.6632,3.7241,0;.4959,4.71,0;.0866,4.1334,0;.5065,5.8646,0;1.4483,6.2007,0;.8094,6.5035,0;-2.3716,3.08,0;11.1809,7.6324,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI189708

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189708.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189708.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189708.sdf

Formula	C₃₆H₅₄O₁₀
MW	646.82
InChIKey	HLDYLAJAWSKPFZ-BLHHPTNJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	105
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.85
logP	4.3291
PSA	170.82
MR	169.847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.26385
PM7_Total_Energy_ev	-8105.63699
PM7_Electronic_Energy_ev	-94583.8655
PM7_Dipole_Debye	9.57547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	0.023
PM7_COSMO_Area_square_ang	572.82
PM7_COSMO_Volue_cubic_ang	793.5
PM7_Electron_Affinity_ev	-0.023
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	9.553
PM7_Global_Hardness_ev	4.7765
PM7_Global_Softness_ev	0.20935831675913325
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.194125
PM7_Electrophilicity_ev	2.3653053752747826
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxo-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1=O)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)C)(C(=O)O)C
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C
InChI	1/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/f/h41,43H
InChI_3D	1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1
AuxInfo	1/1/N:35,36,32,31,33,30,34,6,7,11,10,13,9,12,8,1,14,2,15,3,18,19,21,20,22,17,16,4,23,5,29,26,25,27,24,28,37,44,43,45,38,41,39,42,46,40/E:(1,2)(41,42)(43,44)/F:35,36,32,31,33,30,34,6,7,11,10,13,9,12,8,1,14,2,15,3,18,19,21,20,22,17,16,4,23,5,29,26,25,27,24,28,37,44,43,45,41,38,42,39,46,40/E:(1,2)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s6;s7;s8;s9;;s2s14;s3;s4;s6;s7;s17;s20;s21;s22;s2s8;s5s9s14;s12s13s15;s11s16s18;s10s16s24;s18s19;s24;s25;s26;s27;s28;s29;s29;d3;d4;d5;s17s23;s4;s5;s20;s21;s22;s19s23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s41;s42;s43;s44;s45;/rC:5.9404,4.8561,0;5.9468,5.8661,0;5.0621,4.354,0;-1.2132,2.441,0;10.3303,6.6192,0;2.4397,5.8998,0;2.4315,2.8725,0;5.0781,7.4121,0;8.6197,7.3671,0;3.323,6.3973,0;3.2998,3.3713,0;5.9716,7.9121,0;7.7422,7.8922,0;7.7128,5.845,0;6.8347,6.3653,0;4.1818,4.8681,0;-.8675,1.5027,0;2.4373,4.8805,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.0723,6.3823,0;8.6023,6.3426,0;6.8496,7.3894,0;3.3041,4.3713,0;4.1939,5.882,0;1.5655,4.3844,0;5.0645,5.3823,0;9.1766,4.6895,0;7.7093,6.8786,0;2.4351,3.8764,0;3.3222,5.3918,0;.5796,4.2171,0;.9774,6.0326,0;5.0575,3.354,0;-.5734,3.2096,0;10.9609,5.8431,0;0,2.0104,0;-2.1987,2.6108,0;10.6871,7.5534,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;6.3721,4.6038,0;1.9469,5.8155,0;2.2724,6.3709,0;2.752,2.4887,0;2.1091,2.4903,0;4.585,7.3294,0;4.9122,7.8838,0;8.7982,7.8342,0;9.1106,7.2722,0;3.0057,6.7837,0;3.6485,6.7768,0;3.7925,3.4563,0;3.4694,2.9009,0;5.6553,8.2994,0;6.298,8.2908,0;7.4255,8.2791,0;8.0689,8.2707,0;8.0293,5.4579,0;7.3868,5.4659,0;6.405,6.6209,0;4.1784,4.3681,0;-1.3597,1.4149,0;2.4338,4.3805,0;1.067,3.4688,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.5645,5.3784,0;4.5645,5.3862,0;5.0606,4.8823,0;9.6489,4.8536,0;8.7043,4.5254,0;9.3407,4.2172,0;7.9647,7.3084,0;7.4538,6.4488,0;8.1391,6.6232,0;2.1877,4.3109,0;2.6826,3.4419,0;2.0007,3.629,0;3.5673,4.956,0;3.0771,5.8276,0;2.8864,5.1467,0;.6632,3.7241,0;.4959,4.71,0;.0866,4.1334,0;.5065,5.8646,0;1.4483,6.2007,0;.8094,6.5035,0;-2.3716,3.08,0;11.1809,7.6324,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI189708
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189708.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189708.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189708.sdf