CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192336_s0 (105974)

Formula C₄₂H₇₂O₃

MW 625.03

InChIKey NKKIRZWINJADJC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 121

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 11

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 12.6

logP 11.4674

PSA 46.53

MR 194.111

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.39902

PM7_Total_Energy_ev -7019.09505

PM7_Electronic_Energy_ev -98081.21209

PM7_Dipole_Debye 0.6413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev 1.188

PM7_COSMO_Area_square_ang 583.86

PM7_COSMO_Volue_cubic_ang 886.32

PM7_Electron_Affinity_ev -1.188

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 10.282

PM7_Global_Hardness_ev 5.141

PM7_Global_Softness_ev 0.19451468585878234

PM7_Chemical_Potential_ev -3.953

PM7_Electronigativity_ev 3.953

PM7_Back_Donation_Energy_ev -1.28525

PM7_Electrophilicity_ev 1.5197635673993386

OPENEYE_Name [(3~{R},4~{a}~{S},6~{a}~{S},6~{a}~{R},6~{b}~{S},8~{S},8~{a}~{S},12~{R},12~{a}~{S},14~{a}~{S},14~{b}~{S})-8-hydroxy-4,4,6~{a},6~{b},8~{a},11,12,14~{b}-octamethyl-2,3,4~{a},5,6,6~{a},7,8,9,12,12~{a},13,14,14~{a}-tetradecahydro-1~{H}-picen-3-yl] dodecanoate

SMILES C1=C(C(C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C1)C)O)C)C)(C)C)OC(=O)CCCCCCCCCCC)C)C)C

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@@]1([C@H]2[C@@H](C)C(=CC1)C)C)O)C)C

InChI 1/C42H72O3/c1-10-11-12-13-14-15-16-17-18-19-36(44)45-35-24-26-39(6)32(38(35,4)5)23-27-41(8)33(39)21-20-31-37-30(3)29(2)22-25-40(37,7)34(43)28-42(31,41)9/h22,30-35,37,43H,10-21,23-28H2,1-9H3

InChI_3D 1S/C42H72O3/c1-10-11-12-13-14-15-16-17-18-19-36(44)45-35-24-26-39(6)32(38(35,4)5)23-27-41(8)33(39)21-20-31-37-30(3)29(2)22-25-40(37,7)34(43)28-42(31,41)9/h22,30-35,37,43H,10-21,23-28H2,1-9H3/t30-,31-,32+,33-,34-,35+,37-,39+,40+,41+,42-/m0/s1

AuxInfo 1/0/N:32,24,25,30,31,27,26,28,29,34,36,38,40,42,41,39,37,35,33,5,6,1,7,8,4,10,9,11,2,12,13,15,14,18,17,3,16,23,20,19,21,22,44,43,45/E:(4,5)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s7;s8;;s2;s5;s6;s7;s12s13;s8;s11;s4s16s18;s10s14s15;s9s14;s11s13s21;s15s17;s2;s12;s19;s20;s21;s22;s23;s23;;s3;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;d3;s18;s3s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s44;/rC:;.0015,1.0247,0;8.5605,5.9328,0;.8855,-.5114,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;5.281,1.0517,0;5.2574,4.0777,0;3.5418,.0098,0;.8832,1.536,0;2.6493,1.5422,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;2.6562,-.5039,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;3.5317,1.0396,0;7.0072,3.0915,0;-.8646,1.5245,0;.2384,2.3003,0;.9027,.5026,0;6.1298,3.586,0;5.2662,2.057,0;3.524,2.0396,0;8.7278,3.411,0;7.6207,1.4526,0;12.2032,16.3121,0;8.8916,6.8763,0;11.8721,15.3685,0;9.2228,7.8199,0;11.5409,14.4249,0;9.5539,8.7635,0;11.2097,13.4814,0;9.8851,9.7071,0;10.8786,12.5378,0;10.2163,10.6506,0;10.5474,11.5942,0;9.212,5.1742,0;3.7838,-1.8421,0;7.5777,5.7478,0;-.4332,-.2497,0;1.2081,-.8934,0;.5647,-.8949,0;2.1486,2.4606,0;2.4642,3.0202,0;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;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;4.0336,.1002,0;3.715,-.4592,0;1.2033,1.9201,0;2.6518,1.0422,0;4.3943,3.0674,0;6.1389,3.082,0;2.2028,.7804,0;7.4915,4.0147,0;2.3356,-.8876,0;-.6147,1.9576,0;-1.2977,1.7744,0;-1.1145,1.0914,0;.6206,2.6227,0;-.1438,1.9779,0;-.084,2.6825,0;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;6.3839,3.1554,0;5.8757,4.0166,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;12.675,16.1465,0;11.7314,16.4777,0;12.3688,16.7839,0;9.3634,6.7107,0;8.4198,7.0419,0;11.4003,15.5341,0;12.3438,15.2029,0;9.6946,7.6543,0;8.751,7.9855,0;11.0691,14.5905,0;12.0127,14.2593,0;10.0257,8.5979,0;9.0822,8.9291,0;10.738,13.6469,0;11.6815,13.3158,0;10.3569,9.5415,0;9.4133,9.8726,0;10.4068,12.7034,0;11.3504,12.3722,0;10.6881,10.485,0;9.7445,10.8162,0;10.0756,11.7598,0;11.0192,11.4286,0;3.6138,-2.3123,0;

Duplicates ChEBI192336_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192336_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192336_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192336_s0.sdf

Formula	C₄₂H₇₂O₃
MW	625.03
InChIKey	NKKIRZWINJADJC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	121
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	11
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	12.6
logP	11.4674
PSA	46.53
MR	194.111
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.39902
PM7_Total_Energy_ev	-7019.09505
PM7_Electronic_Energy_ev	-98081.21209
PM7_Dipole_Debye	0.6413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	1.188
PM7_COSMO_Area_square_ang	583.86
PM7_COSMO_Volue_cubic_ang	886.32
PM7_Electron_Affinity_ev	-1.188
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	10.282
PM7_Global_Hardness_ev	5.141
PM7_Global_Softness_ev	0.19451468585878234
PM7_Chemical_Potential_ev	-3.953
PM7_Electronigativity_ev	3.953
PM7_Back_Donation_Energy_ev	-1.28525
PM7_Electrophilicity_ev	1.5197635673993386
OPENEYE_Name	[(3~{R},4~{a}~{S},6~{a}~{S},6~{a}~{R},6~{b}~{S},8~{S},8~{a}~{S},12~{R},12~{a}~{S},14~{a}~{S},14~{b}~{S})-8-hydroxy-4,4,6~{a},6~{b},8~{a},11,12,14~{b}-octamethyl-2,3,4~{a},5,6,6~{a},7,8,9,12,12~{a},13,14,14~{a}-tetradecahydro-1~{H}-picen-3-yl] dodecanoate
SMILES	C1=C(C(C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C1)C)O)C)C)(C)C)OC(=O)CCCCCCCCCCC)C)C)C
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@@]1([C@H]2[C@@H](C)C(=CC1)C)C)O)C)C
InChI	1/C42H72O3/c1-10-11-12-13-14-15-16-17-18-19-36(44)45-35-24-26-39(6)32(38(35,4)5)23-27-41(8)33(39)21-20-31-37-30(3)29(2)22-25-40(37,7)34(43)28-42(31,41)9/h22,30-35,37,43H,10-21,23-28H2,1-9H3
InChI_3D	1S/C42H72O3/c1-10-11-12-13-14-15-16-17-18-19-36(44)45-35-24-26-39(6)32(38(35,4)5)23-27-41(8)33(39)21-20-31-37-30(3)29(2)22-25-40(37,7)34(43)28-42(31,41)9/h22,30-35,37,43H,10-21,23-28H2,1-9H3/t30-,31-,32+,33-,34-,35+,37-,39+,40+,41+,42-/m0/s1
AuxInfo	1/0/N:32,24,25,30,31,27,26,28,29,34,36,38,40,42,41,39,37,35,33,5,6,1,7,8,4,10,9,11,2,12,13,15,14,18,17,3,16,23,20,19,21,22,44,43,45/E:(4,5)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s7;s8;;s2;s5;s6;s7;s12s13;s8;s11;s4s16s18;s10s14s15;s9s14;s11s13s21;s15s17;s2;s12;s19;s20;s21;s22;s23;s23;;s3;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;d3;s18;s3s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s44;/rC:;.0015,1.0247,0;8.5605,5.9328,0;.8855,-.5114,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;5.281,1.0517,0;5.2574,4.0777,0;3.5418,.0098,0;.8832,1.536,0;2.6493,1.5422,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;2.6562,-.5039,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;3.5317,1.0396,0;7.0072,3.0915,0;-.8646,1.5245,0;.2384,2.3003,0;.9027,.5026,0;6.1298,3.586,0;5.2662,2.057,0;3.524,2.0396,0;8.7278,3.411,0;7.6207,1.4526,0;12.2032,16.3121,0;8.8916,6.8763,0;11.8721,15.3685,0;9.2228,7.8199,0;11.5409,14.4249,0;9.5539,8.7635,0;11.2097,13.4814,0;9.8851,9.7071,0;10.8786,12.5378,0;10.2163,10.6506,0;10.5474,11.5942,0;9.212,5.1742,0;3.7838,-1.8421,0;7.5777,5.7478,0;-.4332,-.2497,0;1.2081,-.8934,0;.5647,-.8949,0;2.1486,2.4606,0;2.4642,3.0202,0;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;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;4.0336,.1002,0;3.715,-.4592,0;1.2033,1.9201,0;2.6518,1.0422,0;4.3943,3.0674,0;6.1389,3.082,0;2.2028,.7804,0;7.4915,4.0147,0;2.3356,-.8876,0;-.6147,1.9576,0;-1.2977,1.7744,0;-1.1145,1.0914,0;.6206,2.6227,0;-.1438,1.9779,0;-.084,2.6825,0;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;6.3839,3.1554,0;5.8757,4.0166,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;12.675,16.1465,0;11.7314,16.4777,0;12.3688,16.7839,0;9.3634,6.7107,0;8.4198,7.0419,0;11.4003,15.5341,0;12.3438,15.2029,0;9.6946,7.6543,0;8.751,7.9855,0;11.0691,14.5905,0;12.0127,14.2593,0;10.0257,8.5979,0;9.0822,8.9291,0;10.738,13.6469,0;11.6815,13.3158,0;10.3569,9.5415,0;9.4133,9.8726,0;10.4068,12.7034,0;11.3504,12.3722,0;10.6881,10.485,0;9.7445,10.8162,0;10.0756,11.7598,0;11.0192,11.4286,0;3.6138,-2.3123,0;
Duplicates	ChEBI192336_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192336_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192336_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192336_s0.sdf