CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8254 (3696)

Formula C₄₁H₆₈O₁₃

MW 768.98

InChIKey XDUHPWUVLBIBFS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 128

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 13

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 2.15

logP 1.3688

PSA 218.99

MR 197.165

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -614.21112

PM7_Total_Energy_ev -9793.92267

PM7_Electronic_Energy_ev -127730.0072

PM7_Dipole_Debye 5.08735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev 0.928

PM7_COSMO_Area_square_ang 652.29

PM7_COSMO_Volue_cubic_ang 937.62

PM7_Electron_Affinity_ev -0.928

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 10.397

PM7_Global_Hardness_ev 5.1985

PM7_Global_Softness_ev 0.1923631816870251

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -1.299625

PM7_Electrophilicity_ev 1.7540800471289795

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},7~{S},8~{a}~{R},9~{R},10~{R},12~{a}~{S},14~{a}~{R},14~{b}~{R})-7,9,10-trihydroxy-8~{a}-(hydroxymethyl)-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol

SMILES C1=C2C3CC(C(C(C3(CC(C2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C)OC7C(C(C(CO7)O)O)O)O)O)C)C)C)O)CO)O)O)(C)C

Canonical_SMILES OC[C@]12C[C@H](O)[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C

InChI 1/C41H68O13/c1-19-31(54-34-29(47)27(45)22(43)17-51-34)28(46)30(48)35(52-19)53-26-12-13-38(6)23(37(26,4)5)11-14-39(7)24(38)10-9-20-21-15-36(2,3)32(49)33(50)41(21,18-42)16-25(44)40(20,39)8/h9,19,21-35,42-50H,10-18H2,1-8H3

InChI_3D 1S/C41H68O13/c1-19-31(54-34-29(47)27(45)22(43)17-51-34)28(46)30(48)35(52-19)53-26-12-13-38(6)23(37(26,4)5)11-14-39(7)24(38)10-9-20-21-15-36(2,3)32(49)33(50)41(21,18-42)16-25(44)40(20,39)8/h9,19,21-35,42-50H,10-18H2,1-8H3/t19-,21-,22-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,38-,39+,40-,41-/m0/s1

AuxInfo 1/0/N:33,37,38,39,40,35,36,34,1,3,4,5,7,6,8,9,10,41,24,2,11,16,13,12,15,14,17,18,20,21,19,23,22,25,26,31,32,28,29,27,30,52,45,44,46,47,48,49,51,50,42,43,53,54/E:(2,3)(4,5)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;;;;s2s8;s3;s4;s5;s9;s10;s16;;s18;s17;s18;;s22;s19;s20;s21;s2s15;s7s12s13;s6s12s27;s9s11s22;s8s23;s13s14;s24;s27;s28;s29;s31;s31;s32;s32;s30;s10s25;s24s26;s15;s16;s17;s18;s20;s21;s22;s23;s41;s14s26;s19s25;s1;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;s23;s24;s25;s26;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:8.4303,7.7054,0;8.4521,8.7246,0;7.5433,7.219,0;4.9215,8.7895,0;4.8848,5.7263,0;5.8147,9.2899,0;5.7739,6.2247,0;10.1892,8.6943,0;8.4829,10.749,0;-.8675,1.5027,0;9.3343,9.2133,0;6.6788,7.7414,0;4.9083,7.7677,0;4.0022,6.247,0;7.5971,10.2559,0;-.8675,.4975,0;;2.4235,2.8768,0;1.5589,3.3794,0;.8675,.4975,0;3.2939,3.3692,0;10.2317,10.7025,0;11.092,10.1828,0;1.5648,4.3846,0;.8675,1.5027,0;3.2998,4.3744,0;7.5813,9.2442,0;5.7891,7.2452,0;6.6957,8.7567,0;9.3532,10.2185,0;11.0682,9.174,0;4.0132,7.2695,0;1.2246,5.3249,0;8.4547,9.7312,0;5.8025,8.2451,0;7.5523,8.2408,0;11.6272,7.5157,0;12.7983,9.4369,0;3.6843,8.2139,0;2.2861,6.9869,0;9.3916,11.968,0;0,2.0104,0;2.4353,4.8872,0;7.0244,11.9095,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.5392,1.5286,0;1.8525,.6702,0;5.0193,3.6613,0;11.383,12.0204,0;12.0727,9.9872,0;9.4136,12.9678,0;3.651,5.3107,0;1.2132,2.441,0;8.8578,7.4461,0;7.2141,6.8427,0;7.8564,6.8292,0;4.7566,9.2615,0;4.428,8.709,0;4.5594,5.3467,0;5.2017,5.3396,0;6.1429,9.6671,0;5.4992,9.6779,0;5.9386,5.7526,0;6.2675,6.3045,0;9.8592,8.3187,0;10.5015,8.3039,0;8.8123,11.1252,0;8.1686,11.1379,0;-1.3597,1.4149,0;-1.0404,1.9719,0;9.7723,9.4544,0;6.6701,7.2414,0;4.9014,7.2678,0;3.5107,6.3388,0;7.1034,10.1768,0;-1.36,.5838,0;-.321,-.3833,0;2.1002,2.4954,0;1.067,3.4686,0;1.0376,.0273,0;3.4612,2.898,0;9.918,11.0918,0;11.2729,10.649,0;1.0721,4.2997,0;1.3597,1.4149,0;3.7915,4.2837,0;.7544,5.1548,0;1.0545,5.7951,0;1.6948,5.495,0;8.6982,9.2945,0;8.2113,10.1679,0;8.8915,9.9746,0;5.3025,8.2518,0;6.3024,8.2385,0;5.8091,8.7451,0;7.2944,7.8124,0;7.8103,8.6691,0;7.9806,7.9828,0;11.1534,7.356,0;12.101,7.6755,0;11.7869,7.0419,0;12.8734,8.9425,0;12.7232,9.9312,0;13.2926,9.5119,0;4.1565,8.3783,0;3.2121,8.0494,0;3.5199,8.6861,0;2.2054,7.4803,0;2.3669,6.4934,0;1.7927,6.9061,0;9.8915,11.9571,0;8.8917,11.979,0;6.5334,12.0041,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.365,1.0599,0;2.1735,.2869,0;5.3381,3.2761,0;11.2214,12.4936,0;12.4026,10.363,0;9.852,13.2082,0;

Duplicates ChEBI8254

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8254.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8254.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8254.sdf

Formula	C₄₁H₆₈O₁₃
MW	768.98
InChIKey	XDUHPWUVLBIBFS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	128
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	13
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	2.15
logP	1.3688
PSA	218.99
MR	197.165
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-614.21112
PM7_Total_Energy_ev	-9793.92267
PM7_Electronic_Energy_ev	-127730.0072
PM7_Dipole_Debye	5.08735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	0.928
PM7_COSMO_Area_square_ang	652.29
PM7_COSMO_Volue_cubic_ang	937.62
PM7_Electron_Affinity_ev	-0.928
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	10.397
PM7_Global_Hardness_ev	5.1985
PM7_Global_Softness_ev	0.1923631816870251
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-1.299625
PM7_Electrophilicity_ev	1.7540800471289795
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},7~{S},8~{a}~{R},9~{R},10~{R},12~{a}~{S},14~{a}~{R},14~{b}~{R})-7,9,10-trihydroxy-8~{a}-(hydroxymethyl)-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol
SMILES	C1=C2C3CC(C(C(C3(CC(C2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C)OC7C(C(C(CO7)O)O)O)O)O)C)C)C)O)CO)O)O)(C)C
Canonical_SMILES	OC[C@]12C[C@H](O)[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C
InChI	1/C41H68O13/c1-19-31(54-34-29(47)27(45)22(43)17-51-34)28(46)30(48)35(52-19)53-26-12-13-38(6)23(37(26,4)5)11-14-39(7)24(38)10-9-20-21-15-36(2,3)32(49)33(50)41(21,18-42)16-25(44)40(20,39)8/h9,19,21-35,42-50H,10-18H2,1-8H3
InChI_3D	1S/C41H68O13/c1-19-31(54-34-29(47)27(45)22(43)17-51-34)28(46)30(48)35(52-19)53-26-12-13-38(6)23(37(26,4)5)11-14-39(7)24(38)10-9-20-21-15-36(2,3)32(49)33(50)41(21,18-42)16-25(44)40(20,39)8/h9,19,21-35,42-50H,10-18H2,1-8H3/t19-,21-,22-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,38-,39+,40-,41-/m0/s1
AuxInfo	1/0/N:33,37,38,39,40,35,36,34,1,3,4,5,7,6,8,9,10,41,24,2,11,16,13,12,15,14,17,18,20,21,19,23,22,25,26,31,32,28,29,27,30,52,45,44,46,47,48,49,51,50,42,43,53,54/E:(2,3)(4,5)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;;;;s2s8;s3;s4;s5;s9;s10;s16;;s18;s17;s18;;s22;s19;s20;s21;s2s15;s7s12s13;s6s12s27;s9s11s22;s8s23;s13s14;s24;s27;s28;s29;s31;s31;s32;s32;s30;s10s25;s24s26;s15;s16;s17;s18;s20;s21;s22;s23;s41;s14s26;s19s25;s1;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;s23;s24;s25;s26;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:8.4303,7.7054,0;8.4521,8.7246,0;7.5433,7.219,0;4.9215,8.7895,0;4.8848,5.7263,0;5.8147,9.2899,0;5.7739,6.2247,0;10.1892,8.6943,0;8.4829,10.749,0;-.8675,1.5027,0;9.3343,9.2133,0;6.6788,7.7414,0;4.9083,7.7677,0;4.0022,6.247,0;7.5971,10.2559,0;-.8675,.4975,0;;2.4235,2.8768,0;1.5589,3.3794,0;.8675,.4975,0;3.2939,3.3692,0;10.2317,10.7025,0;11.092,10.1828,0;1.5648,4.3846,0;.8675,1.5027,0;3.2998,4.3744,0;7.5813,9.2442,0;5.7891,7.2452,0;6.6957,8.7567,0;9.3532,10.2185,0;11.0682,9.174,0;4.0132,7.2695,0;1.2246,5.3249,0;8.4547,9.7312,0;5.8025,8.2451,0;7.5523,8.2408,0;11.6272,7.5157,0;12.7983,9.4369,0;3.6843,8.2139,0;2.2861,6.9869,0;9.3916,11.968,0;0,2.0104,0;2.4353,4.8872,0;7.0244,11.9095,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.5392,1.5286,0;1.8525,.6702,0;5.0193,3.6613,0;11.383,12.0204,0;12.0727,9.9872,0;9.4136,12.9678,0;3.651,5.3107,0;1.2132,2.441,0;8.8578,7.4461,0;7.2141,6.8427,0;7.8564,6.8292,0;4.7566,9.2615,0;4.428,8.709,0;4.5594,5.3467,0;5.2017,5.3396,0;6.1429,9.6671,0;5.4992,9.6779,0;5.9386,5.7526,0;6.2675,6.3045,0;9.8592,8.3187,0;10.5015,8.3039,0;8.8123,11.1252,0;8.1686,11.1379,0;-1.3597,1.4149,0;-1.0404,1.9719,0;9.7723,9.4544,0;6.6701,7.2414,0;4.9014,7.2678,0;3.5107,6.3388,0;7.1034,10.1768,0;-1.36,.5838,0;-.321,-.3833,0;2.1002,2.4954,0;1.067,3.4686,0;1.0376,.0273,0;3.4612,2.898,0;9.918,11.0918,0;11.2729,10.649,0;1.0721,4.2997,0;1.3597,1.4149,0;3.7915,4.2837,0;.7544,5.1548,0;1.0545,5.7951,0;1.6948,5.495,0;8.6982,9.2945,0;8.2113,10.1679,0;8.8915,9.9746,0;5.3025,8.2518,0;6.3024,8.2385,0;5.8091,8.7451,0;7.2944,7.8124,0;7.8103,8.6691,0;7.9806,7.9828,0;11.1534,7.356,0;12.101,7.6755,0;11.7869,7.0419,0;12.8734,8.9425,0;12.7232,9.9312,0;13.2926,9.5119,0;4.1565,8.3783,0;3.2121,8.0494,0;3.5199,8.6861,0;2.2054,7.4803,0;2.3669,6.4934,0;1.7927,6.9061,0;9.8915,11.9571,0;8.8917,11.979,0;6.5334,12.0041,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.365,1.0599,0;2.1735,.2869,0;5.3381,3.2761,0;11.2214,12.4936,0;12.4026,10.363,0;9.852,13.2082,0;
Duplicates	ChEBI8254
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8254.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8254.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8254.sdf