CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192159 (105815)

Formula C₄₂H₆₆O₁₅

MW 810.97

InChIKey UHQNVKKALWJDQL-HMRFDABBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 129

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 21

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.51

logP 1.2369

PSA 253.13

MR 203.042

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -673.89334

PM7_Total_Energy_ev -10479.96742

PM7_Electronic_Energy_ev -135756.05691

PM7_Dipole_Debye 7.8715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev 0.172

PM7_COSMO_Area_square_ang 687.79

PM7_COSMO_Volue_cubic_ang 960.54

PM7_Electron_Affinity_ev -0.172

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 9.454

PM7_Global_Hardness_ev 4.727

PM7_Global_Softness_ev 0.2115506663845991

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -1.18175

PM7_Electrophilicity_ev 2.194629257457161

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

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C42H66O15/c1-19-9-14-42(37(53)57-35-31(49)28(46)27(45)22(17-43)54-35)16-15-40(5)21(26(42)20(19)2)7-8-24-38(3)12-11-25(39(4,18-44)23(38)10-13-41(24,40)6)55-36-32(50)29(47)30(48)33(56-36)34(51)52/h7,19-20,22-33,35-36,43-50H,8-18H2,1-6H3,(H,51,52)/f/h51H

InChI_3D 1S/C42H66O15/c1-19-9-14-42(37(53)57-35-31(49)28(46)27(45)22(17-43)54-35)16-15-40(5)21(26(42)20(19)2)7-8-24-38(3)12-11-25(39(4,18-44)23(38)10-13-41(24,40)6)55-36-32(50)29(47)30(48)33(56-36)34(51)52/h7,19-20,22-33,35-36,43-50H,8-18H2,1-6H3,(H,51,52)/t19-,20+,22-,23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,35+,36+,38+,39+,40-,41-,42+/m1/s1

AuxInfo 1/1/N:35,36,38,40,37,39,1,5,7,6,8,13,12,10,9,11,41,42,18,19,2,27,17,16,20,14,24,23,22,21,26,25,15,3,29,28,4,32,34,30,33,31,54,55,51,50,49,48,53,52,43,47,44,46,57,45,56/E:(51,52)/F:35,36,38,40,37,39,1,5,7,6,8,13,12,10,9,11,41,42,18,19,2,27,17,16,20,14,24,23,22,21,26,25,15,3,29,28,4,32,34,30,33,31,54,55,51,50,49,48,53,52,47,43,44,46,57,45,56/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s9;s6;s8;s2;s3;s5;s6;s7;s14s18;s8;s15;s21;;s23;s22;s23;s24;s25;s26;s2s9;s4s10s11s14;s13s16s17;s12s16s30;s17s20;s18;s19;s30;s32;s33;s34;s27;s34;d3;d4;s15s28;s27s29;s3;s21;s22;s23;s24;s25;s26;s41;s42;s4s29;s20s28;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;-.9675,11.6986,0;.8254,4.2636,0;1.7567,9.4351,0;.0409,11.5289,0;1.4011,10.3952,0;2.4338,7.5242,0;.4882,5.2064,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;-1.619,10.9077,0;-1.265,9.952,0;1.8182,4.0831,0;-.8675,.4975,0;;4.0058,14.0142,0;3.1411,14.5166,0;.8675,.4975,0;4.0089,13.0142,0;2.2707,14.0139,0;.8675,1.5027,0;3.1384,12.5115,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;2.4653,4.8522,0;-2.7545,12.2393,0;-1.2608,8.952,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;3.5882,3.51,0;1.6751,15.6594,0;3.9822,5.7249,0;-3.2346,1.9602,0;1.1674,12.8507,0;0,2.0104,0;2.2649,13.0087,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.7295,13.7123,0;4.2683,15.8552,0;2.5912,.7997,0;4.6093,11.3704,0;1.3347,16.5997,0;4.8489,6.2235,0;2.4988,11.7428,0;1.2132,2.441,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;-.8003,12.1699,0;-1.4027,11.9449,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;.5329,11.6179,0;.0378,12.0289,0;1.8931,10.4848,0;1.3984,10.8952,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;-2.0503,10.6548,0;-1.757,9.8627,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;4.1772,14.4839,0;2.82,14.8999,0;1.0376,.0273,0;4.5011,13.1021,0;1.7779,13.9289,0;1.3597,1.4149,0;3.4606,12.1291,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-1.7607,8.9499,0;-.7608,8.9541,0;-1.2586,8.452,0;.8331,7.5603,0;.0671,8.2032,0;.1286,7.4987,0;1.0037,4.8598,0;1.9441,5.1999,0;1.644,4.5596,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;3.2047,3.1891,0;3.9091,3.1265,0;3.9717,3.8308,0;2.1452,15.8296,0;1.2049,15.4892,0;4.2315,5.2915,0;3.7328,6.1582,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.0505,14.0957,0;4.0981,16.3254,0;2.9122,.4164,0;5.1018,11.2842,0;1.6568,16.9821,0;5.2816,5.9729,0;

Duplicates ChEBI192159

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192159.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192159.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192159.sdf

Formula	C₄₂H₆₆O₁₅
MW	810.97
InChIKey	UHQNVKKALWJDQL-HMRFDABBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	129
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	21
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.51
logP	1.2369
PSA	253.13
MR	203.042
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-673.89334
PM7_Total_Energy_ev	-10479.96742
PM7_Electronic_Energy_ev	-135756.05691
PM7_Dipole_Debye	7.8715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	0.172
PM7_COSMO_Area_square_ang	687.79
PM7_COSMO_Volue_cubic_ang	960.54
PM7_Electron_Affinity_ev	-0.172
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	9.454
PM7_Global_Hardness_ev	4.727
PM7_Global_Softness_ev	0.2115506663845991
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-1.18175
PM7_Electrophilicity_ev	2.194629257457161
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{S})-6-[[(3~{S},4~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{R},12~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-4-(hydroxymethyl)-4,6~{a},6~{b},11,12,14~{b}-hexamethyl-8~{a}-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-2,3,4~{a},5,6,7,8,9,10,11,12,12~{a},14,14~{a}-tetradecahydro-1~{H}-picen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C42H66O15/c1-19-9-14-42(37(53)57-35-31(49)28(46)27(45)22(17-43)54-35)16-15-40(5)21(26(42)20(19)2)7-8-24-38(3)12-11-25(39(4,18-44)23(38)10-13-41(24,40)6)55-36-32(50)29(47)30(48)33(56-36)34(51)52/h7,19-20,22-33,35-36,43-50H,8-18H2,1-6H3,(H,51,52)/f/h51H
InChI_3D	1S/C42H66O15/c1-19-9-14-42(37(53)57-35-31(49)28(46)27(45)22(17-43)54-35)16-15-40(5)21(26(42)20(19)2)7-8-24-38(3)12-11-25(39(4,18-44)23(38)10-13-41(24,40)6)55-36-32(50)29(47)30(48)33(56-36)34(51)52/h7,19-20,22-33,35-36,43-50H,8-18H2,1-6H3,(H,51,52)/t19-,20+,22-,23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,35+,36+,38+,39+,40-,41-,42+/m1/s1
AuxInfo	1/1/N:35,36,38,40,37,39,1,5,7,6,8,13,12,10,9,11,41,42,18,19,2,27,17,16,20,14,24,23,22,21,26,25,15,3,29,28,4,32,34,30,33,31,54,55,51,50,49,48,53,52,43,47,44,46,57,45,56/E:(51,52)/F:35,36,38,40,37,39,1,5,7,6,8,13,12,10,9,11,41,42,18,19,2,27,17,16,20,14,24,23,22,21,26,25,15,3,29,28,4,32,34,30,33,31,54,55,51,50,49,48,53,52,47,43,44,46,57,45,56/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s9;s6;s8;s2;s3;s5;s6;s7;s14s18;s8;s15;s21;;s23;s22;s23;s24;s25;s26;s2s9;s4s10s11s14;s13s16s17;s12s16s30;s17s20;s18;s19;s30;s32;s33;s34;s27;s34;d3;d4;s15s28;s27s29;s3;s21;s22;s23;s24;s25;s26;s41;s42;s4s29;s20s28;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;-.9675,11.6986,0;.8254,4.2636,0;1.7567,9.4351,0;.0409,11.5289,0;1.4011,10.3952,0;2.4338,7.5242,0;.4882,5.2064,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;-1.619,10.9077,0;-1.265,9.952,0;1.8182,4.0831,0;-.8675,.4975,0;;4.0058,14.0142,0;3.1411,14.5166,0;.8675,.4975,0;4.0089,13.0142,0;2.2707,14.0139,0;.8675,1.5027,0;3.1384,12.5115,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;2.4653,4.8522,0;-2.7545,12.2393,0;-1.2608,8.952,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;3.5882,3.51,0;1.6751,15.6594,0;3.9822,5.7249,0;-3.2346,1.9602,0;1.1674,12.8507,0;0,2.0104,0;2.2649,13.0087,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.7295,13.7123,0;4.2683,15.8552,0;2.5912,.7997,0;4.6093,11.3704,0;1.3347,16.5997,0;4.8489,6.2235,0;2.4988,11.7428,0;1.2132,2.441,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;-.8003,12.1699,0;-1.4027,11.9449,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;.5329,11.6179,0;.0378,12.0289,0;1.8931,10.4848,0;1.3984,10.8952,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;-2.0503,10.6548,0;-1.757,9.8627,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;4.1772,14.4839,0;2.82,14.8999,0;1.0376,.0273,0;4.5011,13.1021,0;1.7779,13.9289,0;1.3597,1.4149,0;3.4606,12.1291,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-1.7607,8.9499,0;-.7608,8.9541,0;-1.2586,8.452,0;.8331,7.5603,0;.0671,8.2032,0;.1286,7.4987,0;1.0037,4.8598,0;1.9441,5.1999,0;1.644,4.5596,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;3.2047,3.1891,0;3.9091,3.1265,0;3.9717,3.8308,0;2.1452,15.8296,0;1.2049,15.4892,0;4.2315,5.2915,0;3.7328,6.1582,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.0505,14.0957,0;4.0981,16.3254,0;2.9122,.4164,0;5.1018,11.2842,0;1.6568,16.9821,0;5.2816,5.9729,0;
Duplicates	ChEBI192159
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192159.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192159.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192159.sdf