CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189971_s0 (104080)

Formula C₄₂H₆₈O₁₃

MW 780.99

InChIKey AIQVSZGMSMEENK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 55

Number_Rings 8

Number_Bonds 130

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 21

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3.94

logP 2.531

PSA 196.99

MR 200.301

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -590.81108

PM7_Total_Energy_ev -9916.10893

PM7_Electronic_Energy_ev -128694.27159

PM7_Dipole_Debye 3.02271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev 1.044

PM7_COSMO_Area_square_ang 683.47

PM7_COSMO_Volue_cubic_ang 942.07

PM7_Electron_Affinity_ev -1.044

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 10.394

PM7_Global_Hardness_ev 5.197

PM7_Global_Softness_ev 0.19241870309794112

PM7_Chemical_Potential_ev -4.153

PM7_Electronigativity_ev 4.153

PM7_Back_Donation_Energy_ev -1.29925

PM7_Electrophilicity_ev 1.6593620357898788

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-methyl-6-[[(1~{R},2~{R},5~{S},7~{R},10~{S},11~{S},14~{R},15~{S},16~{S},18~{R},20~{R})-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-7-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-16-yl]oxy]tetrahydropyran-3,4,5-triol

SMILES C(=C(C)C)C1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)(C)OC8C(C(C(C(O8)C)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC[C@H]3[C@]42CO[C@@]2(C4)[C@@H]3[C@](C)(C[C@@H](O2)C=C(C)C)O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C42H68O13/c1-20(2)15-22-16-40(8,55-36-33(49)30(46)28(44)21(3)51-36)34-23-9-10-26-38(6)13-12-27(53-35-32(48)31(47)29(45)24(17-43)52-35)37(4,5)25(38)11-14-39(26,7)41(23)18-42(34,54-22)50-19-41/h15,21-36,43-49H,9-14,16-19H2,1-8H3

InChI_3D 1S/C42H68O13/c1-20(2)15-22-16-40(8,55-36-33(49)30(46)28(44)21(3)51-36)34-23-9-10-26-38(6)13-12-27(53-35-32(48)31(47)29(45)24(17-43)52-35)37(4,5)25(38)11-14-39(26,7)41(23)18-42(34,54-22)50-19-41/h15,21-36,43-49H,9-14,16-19H2,1-8H3/t21-,22-,23+,24-,25+,26-,27+,28-,29-,30-,31-,32-,33-,34-,35+,36+,38+,39+,40-,41+,42+/m0/s1

AuxInfo 1/0/N:34,35,36,39,40,37,38,41,3,4,5,6,8,7,1,9,42,10,11,2,24,12,13,25,15,14,17,20,21,18,19,22,23,16,26,27,31,29,30,32,28,33,53,49,50,47,48,51,52,43,45,46,54,44,55/E:(1,2)(4,5)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;;;s1s9;s3;s4;s5;s13;s6;;;s18;s19;s19;s18;s20;s21;s22;s23;s10s11s13;s8s14s15;s7s14s28;s15s17;s9s16;s10s16;s2;s2;s24;s29;s30;s31;s31;s32;s25;s11s33;s12s33;s24s27;s25s26;s18;s19;s20;s21;s22;s23;s42;s17s26;s27s32;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s47;s48;s49;s50;s51;s52;s53;/rC:4.2764,3.5423,0;4.9162,2.7738,0;-.1726,4.9508,0;-.7572,5.7621,0;.4738,8.4979,0;-2.511,8.1961,0;1.0584,7.6866,0;-1.9264,7.3848,0;2.423,2.876,0;2.2268,5.8549,0;2.2276,6.064,0;3.291,3.3726,0;.8224,5.0514,0;-.3468,6.6741,0;-.5211,8.3973,0;1.5629,4.3794,0;-2.1006,9.108,0;;-6.3515,10.4895,0;-.8675,.4975,0;-5.9474,11.4042,0;-5.766,9.6787,0;.8675,.4975,0;-.8675,1.5027,0;-4.9477,11.5093,0;-4.7663,9.7838,0;.8675,1.5027,0;1.2327,5.9634,0;-.9314,7.4854,0;.6481,6.7747,0;-1.1057,9.2087,0;1.5589,3.3794,0;2.4308,4.876,0;5.9017,2.9435,0;4.5705,1.8354,0;-1.4725,3.1448,0;.0635,7.586,0;.2378,5.8627,0;-1.5815,10.8927,0;.4702,9.9696,0;.5748,3.5569,0;-3.3778,12.2826,0;2.8122,5.2527,0;3.2949,4.3726,0;0,2.0104,0;-4.3521,10.6996,0;1.1236,-1.3417,0;-7.5683,9.2318,0;-1.4629,-1.1481,0;-7.6462,11.8243,0;-5.2853,7.9961,0;2.5912,.7997,0;-2.4807,12.7245,0;-3.797,9.5381,0;1.2132,2.441,0;4.4493,4.0115,0;-.0366,4.4696,0;-.6228,4.7334,0;-1.1059,5.4038,0;-1.1706,6.0434,0;.3379,8.9791,0;.9241,8.7154,0;-2.8597,7.8378,0;-2.9244,8.4773,0;1.4072,8.0449,0;1.4718,7.4054,0;-1.7904,6.9036,0;-2.3766,7.1674,0;2.7429,2.4917,0;2.1001,2.4942,0;2.2288,6.3549,0;2.7242,5.9052,0;2.0917,6.5451,0;2.6779,6.2814,0;3.4601,2.9021,0;1.3118,5.1535,0;-.8443,6.6238,0;-1.0186,8.347,0;1.9949,4.1277,0;-2.0638,9.6067,0;-.321,-.3833,0;-6.7662,10.7687,0;-1.36,.5838,0;-5.913,11.9031,0;-6.2158,9.4604,0;1.0376,.0273,0;-1.3597,1.4149,0;-5.0864,11.9897,0;-4.8022,9.2851,0;1.3597,1.4149,0;5.8168,3.4363,0;5.9866,2.4508,0;6.3944,3.0284,0;5.0397,1.6626,0;4.1013,2.0083,0;4.3976,1.3663,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;.0132,8.0835,0;.5609,7.6363,0;.1138,7.0885,0;.6937,5.6576,0;.0326,5.4068,0;-.2182,6.0679,0;-1.1003,11.0287,0;-2.0626,10.7568,0;-1.7174,11.3739,0;.6876,9.5194,0;.2528,10.4199,0;.9204,10.187,0;.4861,3.0648,0;.6636,4.049,0;.0828,3.6457,0;-3.5988,12.7312,0;-3.1569,11.8341,0;.9521,-1.8113,0;-8.0534,9.3532,0;-1.9551,-1.2359,0;-7.7849,12.3047,0;-5.6329,7.6367,0;2.9122,.4164,0;-2.4478,13.2235,0;

Duplicates ChEBI189971_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189971_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189971_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189971_s0.sdf

Formula	C₄₂H₆₈O₁₃
MW	780.99
InChIKey	AIQVSZGMSMEENK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	55
Number_Rings	8
Number_Bonds	130
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	21
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3.94
logP	2.531
PSA	196.99
MR	200.301
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-590.81108
PM7_Total_Energy_ev	-9916.10893
PM7_Electronic_Energy_ev	-128694.27159
PM7_Dipole_Debye	3.02271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	1.044
PM7_COSMO_Area_square_ang	683.47
PM7_COSMO_Volue_cubic_ang	942.07
PM7_Electron_Affinity_ev	-1.044
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	10.394
PM7_Global_Hardness_ev	5.197
PM7_Global_Softness_ev	0.19241870309794112
PM7_Chemical_Potential_ev	-4.153
PM7_Electronigativity_ev	4.153
PM7_Back_Donation_Energy_ev	-1.29925
PM7_Electrophilicity_ev	1.6593620357898788
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-methyl-6-[[(1~{R},2~{R},5~{S},7~{R},10~{S},11~{S},14~{R},15~{S},16~{S},18~{R},20~{R})-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-7-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-16-yl]oxy]tetrahydropyran-3,4,5-triol
SMILES	C(=C(C)C)C1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)(C)OC8C(C(C(C(O8)C)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC[C@H]3[C@]42CO[C@@]2(C4)[C@@H]3[C@](C)(C[C@@H](O2)C=C(C)C)O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C42H68O13/c1-20(2)15-22-16-40(8,55-36-33(49)30(46)28(44)21(3)51-36)34-23-9-10-26-38(6)13-12-27(53-35-32(48)31(47)29(45)24(17-43)52-35)37(4,5)25(38)11-14-39(26,7)41(23)18-42(34,54-22)50-19-41/h15,21-36,43-49H,9-14,16-19H2,1-8H3
InChI_3D	1S/C42H68O13/c1-20(2)15-22-16-40(8,55-36-33(49)30(46)28(44)21(3)51-36)34-23-9-10-26-38(6)13-12-27(53-35-32(48)31(47)29(45)24(17-43)52-35)37(4,5)25(38)11-14-39(26,7)41(23)18-42(34,54-22)50-19-41/h15,21-36,43-49H,9-14,16-19H2,1-8H3/t21-,22-,23+,24-,25+,26-,27+,28-,29-,30-,31-,32-,33-,34-,35+,36+,38+,39+,40-,41+,42+/m0/s1
AuxInfo	1/0/N:34,35,36,39,40,37,38,41,3,4,5,6,8,7,1,9,42,10,11,2,24,12,13,25,15,14,17,20,21,18,19,22,23,16,26,27,31,29,30,32,28,33,53,49,50,47,48,51,52,43,45,46,54,44,55/E:(1,2)(4,5)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;;;s1s9;s3;s4;s5;s13;s6;;;s18;s19;s19;s18;s20;s21;s22;s23;s10s11s13;s8s14s15;s7s14s28;s15s17;s9s16;s10s16;s2;s2;s24;s29;s30;s31;s31;s32;s25;s11s33;s12s33;s24s27;s25s26;s18;s19;s20;s21;s22;s23;s42;s17s26;s27s32;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s47;s48;s49;s50;s51;s52;s53;/rC:4.2764,3.5423,0;4.9162,2.7738,0;-.1726,4.9508,0;-.7572,5.7621,0;.4738,8.4979,0;-2.511,8.1961,0;1.0584,7.6866,0;-1.9264,7.3848,0;2.423,2.876,0;2.2268,5.8549,0;2.2276,6.064,0;3.291,3.3726,0;.8224,5.0514,0;-.3468,6.6741,0;-.5211,8.3973,0;1.5629,4.3794,0;-2.1006,9.108,0;;-6.3515,10.4895,0;-.8675,.4975,0;-5.9474,11.4042,0;-5.766,9.6787,0;.8675,.4975,0;-.8675,1.5027,0;-4.9477,11.5093,0;-4.7663,9.7838,0;.8675,1.5027,0;1.2327,5.9634,0;-.9314,7.4854,0;.6481,6.7747,0;-1.1057,9.2087,0;1.5589,3.3794,0;2.4308,4.876,0;5.9017,2.9435,0;4.5705,1.8354,0;-1.4725,3.1448,0;.0635,7.586,0;.2378,5.8627,0;-1.5815,10.8927,0;.4702,9.9696,0;.5748,3.5569,0;-3.3778,12.2826,0;2.8122,5.2527,0;3.2949,4.3726,0;0,2.0104,0;-4.3521,10.6996,0;1.1236,-1.3417,0;-7.5683,9.2318,0;-1.4629,-1.1481,0;-7.6462,11.8243,0;-5.2853,7.9961,0;2.5912,.7997,0;-2.4807,12.7245,0;-3.797,9.5381,0;1.2132,2.441,0;4.4493,4.0115,0;-.0366,4.4696,0;-.6228,4.7334,0;-1.1059,5.4038,0;-1.1706,6.0434,0;.3379,8.9791,0;.9241,8.7154,0;-2.8597,7.8378,0;-2.9244,8.4773,0;1.4072,8.0449,0;1.4718,7.4054,0;-1.7904,6.9036,0;-2.3766,7.1674,0;2.7429,2.4917,0;2.1001,2.4942,0;2.2288,6.3549,0;2.7242,5.9052,0;2.0917,6.5451,0;2.6779,6.2814,0;3.4601,2.9021,0;1.3118,5.1535,0;-.8443,6.6238,0;-1.0186,8.347,0;1.9949,4.1277,0;-2.0638,9.6067,0;-.321,-.3833,0;-6.7662,10.7687,0;-1.36,.5838,0;-5.913,11.9031,0;-6.2158,9.4604,0;1.0376,.0273,0;-1.3597,1.4149,0;-5.0864,11.9897,0;-4.8022,9.2851,0;1.3597,1.4149,0;5.8168,3.4363,0;5.9866,2.4508,0;6.3944,3.0284,0;5.0397,1.6626,0;4.1013,2.0083,0;4.3976,1.3663,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;.0132,8.0835,0;.5609,7.6363,0;.1138,7.0885,0;.6937,5.6576,0;.0326,5.4068,0;-.2182,6.0679,0;-1.1003,11.0287,0;-2.0626,10.7568,0;-1.7174,11.3739,0;.6876,9.5194,0;.2528,10.4199,0;.9204,10.187,0;.4861,3.0648,0;.6636,4.049,0;.0828,3.6457,0;-3.5988,12.7312,0;-3.1569,11.8341,0;.9521,-1.8113,0;-8.0534,9.3532,0;-1.9551,-1.2359,0;-7.7849,12.3047,0;-5.6329,7.6367,0;2.9122,.4164,0;-2.4478,13.2235,0;
Duplicates	ChEBI189971_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189971_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189971_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189971_s0.sdf