CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191981_s0 (105684)

Formula C₄₂H₆₈O₁₃

MW 780.99

InChIKey PPWWANBMWAQXLQ-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 55

Number_Rings 7

Number_Bonds 129

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.73

logP 2.8804

PSA 215.83

MR 201.42

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -588.96854

PM7_Total_Energy_ev -9916.0495

PM7_Electronic_Energy_ev -127744.52452

PM7_Dipole_Debye 2.07196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev 0.356

PM7_COSMO_Area_square_ang 684.76

PM7_COSMO_Volue_cubic_ang 957.28

PM7_Electron_Affinity_ev -0.356

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 9.29

PM7_Global_Hardness_ev 4.645

PM7_Global_Softness_ev 0.21528525296017223

PM7_Chemical_Potential_ev -4.289

PM7_Electronigativity_ev 4.289

PM7_Back_Donation_Energy_ev -1.16125

PM7_Electrophilicity_ev 1.9801421959095802

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

SMILES C1=C2C3CC(CC(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C)O)(C)C

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)C(=O)O)O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)C[C@@H]2O)C)C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)/f/h50H

InChI_3D 1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)/t21-,22+,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,33+,35-,36+,39+,40+,41-,42-/m1/s1

AuxInfo 1/1/N:38,39,40,41,35,36,34,37,1,4,5,6,9,8,10,7,11,12,42,2,13,25,16,15,18,17,22,21,19,20,23,14,24,3,26,27,32,33,29,30,28,31,53,47,51,50,48,49,52,43,46,45,54,44,55/E:(1,2)(3,4)(50,51)/F:38,39,40,41,35,36,34,37,1,4,5,6,9,8,10,7,11,12,42,2,13,25,16,15,18,17,22,21,19,20,23,14,24,3,26,27,32,33,29,30,28,31,53,47,51,50,48,49,52,46,43,45,54,44,55/E:(1,2)(3,4)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;s2s11;s3;s4;s5;s6;s12;s14;s19;;s21;s21;s20;s22;s23;s24;s2s7;s10s13s18;s9s15s16;s8s15s28;s11s12;s16s17;s28;s29;s30;s31;s32;s32;s33;s33;s25;d3;s14s27;s25s26;s3;s18;s19;s20;s21;s22;s23;s42;s17s27;s24s26;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;s46;s47;s48;s49;s50;s51;s52;s53;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;2.4338,7.5242,0;.4882,5.2064,0;1.4011,10.3952,0;-1.265,9.952,0;-.9675,11.6986,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;.0409,11.5289,0;-.8675,.4975,0;;4.5726,.8481,0;4.5784,-.1519,0;3.7065,1.3481,0;.8675,.4975,0;3.7094,-.6571,0;2.8375,.8429,0;.8675,1.5027,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;.4501,7.8817,0;-.5917,10.7362,0;1.4739,5.0298,0;1.7821,6.7586,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;3.3321,5.3508,0;2.5938,-2.0054,0;-3.2346,1.9602,0;0,2.0104,0;2.8345,-.1622,0;-2.9305,.2551,0;.0302,13.2788,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.1678,2.4938,0;6.3003,.1604,0;3.0622,2.1128,0;1.9563,-2.7759,0;1.2132,2.441,0;1.8525,.6702,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;1.8931,10.4848,0;1.3984,10.8952,0;-1.757,9.8627,0;-1.2629,9.452,0;-.8003,12.1699,0;-1.4027,11.9449,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;.5329,11.6179,0;-1.36,.5838,0;-.321,-.3833,0;5.0653,.7632,0;4.7513,-.6211,0;4.0275,1.7314,0;1.0376,.0273,0;4.0327,-1.0385,0;2.666,1.3126,0;1.3597,1.4149,0;.8331,7.5603,0;.0671,8.2032,0;.1286,7.4987,0;-.5072,11.229,0;-.6762,10.2434,0;-1.0845,10.8207,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;3.5814,4.9174,0;3.0827,5.7842,0;3.7655,5.6002,0;2.979,-2.3241,0;2.2086,-1.6866,0;-3.4227,.1673,0;.4617,13.5315,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.66,2.5816,0;6.6236,-.221,0;2.5699,2.025,0;2.1306,-3.2445,0;

Duplicates ChEBI191981_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191981_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191981_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191981_s0.sdf

Formula	C₄₂H₆₈O₁₃
MW	780.99
InChIKey	PPWWANBMWAQXLQ-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	55
Number_Rings	7
Number_Bonds	129
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.73
logP	2.8804
PSA	215.83
MR	201.42
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-588.96854
PM7_Total_Energy_ev	-9916.0495
PM7_Electronic_Energy_ev	-127744.52452
PM7_Dipole_Debye	2.07196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	0.356
PM7_COSMO_Area_square_ang	684.76
PM7_COSMO_Volue_cubic_ang	957.28
PM7_Electron_Affinity_ev	-0.356
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	9.29
PM7_Global_Hardness_ev	4.645
PM7_Global_Softness_ev	0.21528525296017223
PM7_Chemical_Potential_ev	-4.289
PM7_Electronigativity_ev	4.289
PM7_Back_Donation_Energy_ev	-1.16125
PM7_Electrophilicity_ev	1.9801421959095802
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},9~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-9-hydroxy-4,4,6~{a},6~{b},8~{a},11,11,14~{b}-octamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3CC(CC(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C)O)(C)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)C(=O)O)O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)C[C@@H]2O)C)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)/f/h50H
InChI_3D	1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)/t21-,22+,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,33+,35-,36+,39+,40+,41-,42-/m1/s1
AuxInfo	1/1/N:38,39,40,41,35,36,34,37,1,4,5,6,9,8,10,7,11,12,42,2,13,25,16,15,18,17,22,21,19,20,23,14,24,3,26,27,32,33,29,30,28,31,53,47,51,50,48,49,52,43,46,45,54,44,55/E:(1,2)(3,4)(50,51)/F:38,39,40,41,35,36,34,37,1,4,5,6,9,8,10,7,11,12,42,2,13,25,16,15,18,17,22,21,19,20,23,14,24,3,26,27,32,33,29,30,28,31,53,47,51,50,48,49,52,46,43,45,54,44,55/E:(1,2)(3,4)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;s2s11;s3;s4;s5;s6;s12;s14;s19;;s21;s21;s20;s22;s23;s24;s2s7;s10s13s18;s9s15s16;s8s15s28;s11s12;s16s17;s28;s29;s30;s31;s32;s32;s33;s33;s25;d3;s14s27;s25s26;s3;s18;s19;s20;s21;s22;s23;s42;s17s27;s24s26;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;s46;s47;s48;s49;s50;s51;s52;s53;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;2.4338,7.5242,0;.4882,5.2064,0;1.4011,10.3952,0;-1.265,9.952,0;-.9675,11.6986,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;.0409,11.5289,0;-.8675,.4975,0;;4.5726,.8481,0;4.5784,-.1519,0;3.7065,1.3481,0;.8675,.4975,0;3.7094,-.6571,0;2.8375,.8429,0;.8675,1.5027,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;.4501,7.8817,0;-.5917,10.7362,0;1.4739,5.0298,0;1.7821,6.7586,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;3.3321,5.3508,0;2.5938,-2.0054,0;-3.2346,1.9602,0;0,2.0104,0;2.8345,-.1622,0;-2.9305,.2551,0;.0302,13.2788,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.1678,2.4938,0;6.3003,.1604,0;3.0622,2.1128,0;1.9563,-2.7759,0;1.2132,2.441,0;1.8525,.6702,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;1.8931,10.4848,0;1.3984,10.8952,0;-1.757,9.8627,0;-1.2629,9.452,0;-.8003,12.1699,0;-1.4027,11.9449,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;.5329,11.6179,0;-1.36,.5838,0;-.321,-.3833,0;5.0653,.7632,0;4.7513,-.6211,0;4.0275,1.7314,0;1.0376,.0273,0;4.0327,-1.0385,0;2.666,1.3126,0;1.3597,1.4149,0;.8331,7.5603,0;.0671,8.2032,0;.1286,7.4987,0;-.5072,11.229,0;-.6762,10.2434,0;-1.0845,10.8207,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;3.5814,4.9174,0;3.0827,5.7842,0;3.7655,5.6002,0;2.979,-2.3241,0;2.2086,-1.6866,0;-3.4227,.1673,0;.4617,13.5315,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.66,2.5816,0;6.6236,-.221,0;2.5699,2.025,0;2.1306,-3.2445,0;
Duplicates	ChEBI191981_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191981_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191981_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191981_s0.sdf