CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192038_s0 (105730)

Formula C₄₀H₆₈O₃

MW 596.98

InChIKey GFJZQJRUULUPGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 115

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 8

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 11.84

logP 10.8329

PSA 46.53

MR 184.237

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.77041

PM7_Total_Energy_ev -6719.84115

PM7_Electronic_Energy_ev -90960.45151

PM7_Dipole_Debye 1.92401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev 1.183

PM7_COSMO_Area_square_ang 554.46

PM7_COSMO_Volue_cubic_ang 840.8

PM7_Electron_Affinity_ev -1.183

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 10.229

PM7_Global_Hardness_ev 5.1145

PM7_Global_Softness_ev 0.19552253397204028

PM7_Chemical_Potential_ev -3.9315

PM7_Electronigativity_ev 3.9315

PM7_Back_Donation_Energy_ev -1.278625

PM7_Electrophilicity_ev 1.5110658177729983

OPENEYE_Name [(3~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-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] decanoate

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)CCCCCCCCC)C)C)C)CO)(C)C

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

InChI 1/C40H68O3/c1-9-10-11-12-13-14-15-16-34(42)43-33-20-21-37(6)31(36(33,4)5)19-22-39(8)32(37)18-17-29-30-27-35(2,3)23-25-40(30,28-41)26-24-38(29,39)7/h17,30-33,41H,9-16,18-28H2,1-8H3

InChI_3D 1S/C40H68O3/c1-9-10-11-12-13-14-15-16-34(42)43-33-20-21-37(6)31(36(33,4)5)19-22-39(8)32(37)18-17-29-30-27-35(2,3)23-25-40(30,28-41)26-24-38(29,39)7/h17,30-33,41H,9-16,18-28H2,1-8H3/t30-,31+,32+,33-,37+,38-,39-,40-/m1/s1

AuxInfo 1/0/N:31,27,28,29,30,25,24,26,34,36,38,40,39,37,35,32,1,4,5,6,9,8,12,7,11,10,13,33,2,14,16,15,17,3,22,23,20,18,21,19,42,41,43/E:(2,3)(4,5)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;s11;;s2s13;s4;s5;s6;s2s7;s10s11s14;s9s15s16;s8s15s18;s12s13;s16s17;s18;s20;s21;s22;s22;s23;s23;;s3;s19;s31;s32;s34;s35;s36;s37;s38s39;d3;s33;s3s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s42;/rC:2.6401,2.5522,0;2.6493,1.5422,0;8.5605,5.9328,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8855,-.5114,0;;.8832,1.536,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;11.5409,14.4249,0;8.8916,6.8763,0;1.7763,-1.7449,0;11.2097,13.4814,0;9.2228,7.8199,0;10.8786,12.5378,0;9.5539,8.7635,0;10.5474,11.5942,0;9.8851,9.7071,0;10.2163,10.6506,0;9.212,5.1742,0;1.7798,-2.7449,0;7.5777,5.7478,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;12.0127,14.2593,0;11.0691,14.5905,0;11.7065,14.8967,0;9.3634,6.7107,0;8.4198,7.0419,0;2.2763,-1.7431,0;1.2763,-1.7466,0;10.738,13.6469,0;11.6815,13.3158,0;9.6946,7.6543,0;8.751,7.9855,0;10.4068,12.7034,0;11.3504,12.3722,0;10.0257,8.5979,0;9.0822,8.9291,0;10.0756,11.7598,0;11.0192,11.4286,0;10.3569,9.5415,0;9.4133,9.8726,0;9.7445,10.8162,0;10.6881,10.485,0;2.2137,-2.9934,0;

Duplicates ChEBI192038_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192038_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192038_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192038_s0.sdf

Formula	C₄₀H₆₈O₃
MW	596.98
InChIKey	GFJZQJRUULUPGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	115
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	8
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	11.84
logP	10.8329
PSA	46.53
MR	184.237
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.77041
PM7_Total_Energy_ev	-6719.84115
PM7_Electronic_Energy_ev	-90960.45151
PM7_Dipole_Debye	1.92401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	1.183
PM7_COSMO_Area_square_ang	554.46
PM7_COSMO_Volue_cubic_ang	840.8
PM7_Electron_Affinity_ev	-1.183
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	10.229
PM7_Global_Hardness_ev	5.1145
PM7_Global_Softness_ev	0.19552253397204028
PM7_Chemical_Potential_ev	-3.9315
PM7_Electronigativity_ev	3.9315
PM7_Back_Donation_Energy_ev	-1.278625
PM7_Electrophilicity_ev	1.5110658177729983
OPENEYE_Name	[(3~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-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] decanoate
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)CCCCCCCCC)C)C)C)CO)(C)C
Canonical_SMILES	CCCCCCCCCC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)CO)C)C
InChI	1/C40H68O3/c1-9-10-11-12-13-14-15-16-34(42)43-33-20-21-37(6)31(36(33,4)5)19-22-39(8)32(37)18-17-29-30-27-35(2,3)23-25-40(30,28-41)26-24-38(29,39)7/h17,30-33,41H,9-16,18-28H2,1-8H3
InChI_3D	1S/C40H68O3/c1-9-10-11-12-13-14-15-16-34(42)43-33-20-21-37(6)31(36(33,4)5)19-22-39(8)32(37)18-17-29-30-27-35(2,3)23-25-40(30,28-41)26-24-38(29,39)7/h17,30-33,41H,9-16,18-28H2,1-8H3/t30-,31+,32+,33-,37+,38-,39-,40-/m1/s1
AuxInfo	1/0/N:31,27,28,29,30,25,24,26,34,36,38,40,39,37,35,32,1,4,5,6,9,8,12,7,11,10,13,33,2,14,16,15,17,3,22,23,20,18,21,19,42,41,43/E:(2,3)(4,5)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;s11;;s2s13;s4;s5;s6;s2s7;s10s11s14;s9s15s16;s8s15s18;s12s13;s16s17;s18;s20;s21;s22;s22;s23;s23;;s3;s19;s31;s32;s34;s35;s36;s37;s38s39;d3;s33;s3s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s42;/rC:2.6401,2.5522,0;2.6493,1.5422,0;8.5605,5.9328,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8855,-.5114,0;;.8832,1.536,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;11.5409,14.4249,0;8.8916,6.8763,0;1.7763,-1.7449,0;11.2097,13.4814,0;9.2228,7.8199,0;10.8786,12.5378,0;9.5539,8.7635,0;10.5474,11.5942,0;9.8851,9.7071,0;10.2163,10.6506,0;9.212,5.1742,0;1.7798,-2.7449,0;7.5777,5.7478,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;12.0127,14.2593,0;11.0691,14.5905,0;11.7065,14.8967,0;9.3634,6.7107,0;8.4198,7.0419,0;2.2763,-1.7431,0;1.2763,-1.7466,0;10.738,13.6469,0;11.6815,13.3158,0;9.6946,7.6543,0;8.751,7.9855,0;10.4068,12.7034,0;11.3504,12.3722,0;10.0257,8.5979,0;9.0822,8.9291,0;10.0756,11.7598,0;11.0192,11.4286,0;10.3569,9.5415,0;9.4133,9.8726,0;9.7445,10.8162,0;10.6881,10.485,0;2.2137,-2.9934,0;
Duplicates	ChEBI192038_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192038_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192038_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192038_s0.sdf