CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9602_t0 (4387)

Formula C₂₈H₃₆O₃

MW 420.59

InChIKey WSTYNZDAOAEEKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 6.4219

PSA 54.37

MR 125.176

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.62968

PM7_Total_Energy_ev -4810.56403

PM7_Electronic_Energy_ev -48414.94328

PM7_Dipole_Debye 3.115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 401.54

PM7_COSMO_Volue_cubic_ang 534.22

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 3.4300624144538734

OPENEYE_Name (6~{a}~{R},6~{b}~{R},8~{a}~{S},11~{R},12~{a}~{R},14~{a}~{R})-3-hydroxy-4,6~{a},6~{b},8~{a},11,14~{a}-hexamethyl-7,8,9,11,12,12~{a},13,14-octahydropicene-2,10-dione

SMILES C1=C2C(=CC(=O)C(=C2C)O)C3(C(=C1)C4(CCC5(CC(=O)C(CC5C4(CC3)C)C)C)C)C

Canonical_SMILES C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@@]1([C@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C

InChI 1/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3

InChI_3D 1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27+,28-/m1/s1

AuxInfo 1/0/N:24,23,27,25,26,28,1,2,15,12,13,14,16,3,11,17,6,4,5,9,10,8,18,7,21,19,20,22,29,30,31/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3s4;s4;d6;d2;s3s7;;s10;;;s12;s13;;s10s16;s16;s5s8s12;s8s13;s11s15s18;s14s18s20;s6;s17;s19;s20;s21;s22;d9;d10;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:2.6562,-.5039,0;3.5418,.0098,0;.8832,1.536,0;1.7702,.0051,0;1.7692,1.0293,0;.8855,-.5114,0;;3.5317,1.0396,0;.0015,1.0247,0;6.9982,4.0965,0;7.0072,3.0915,0;2.6401,2.5522,0;5.281,1.0517,0;3.5105,3.0678,0;6.1565,1.5628,0;5.2574,4.0777,0;6.1179,4.5898,0;5.2686,3.0777,0;2.6493,1.5422,0;4.4023,1.5534,0;6.1432,2.582,0;4.3987,2.5674,0;.8879,-1.5114,0;4.9756,5.9155,0;1.1373,.6611,0;3.533,2.0477,0;6.1346,3.582,0;5.2673,2.0719,0;-.8646,1.5245,0;7.8587,4.6059,0;-.8664,-.4993,0;2.6572,-1.0039,0;3.9763,-.2376,0;.8817,2.036,0;7.4988,3.1828,0;7.1825,2.6232,0;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;4.7661,3.985,0;5.0805,4.5454,0;6.4343,4.977,0;4.8333,3.3238,0;1.3878,-1.5102,0;.3879,-1.5126,0;.889,-2.0114,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;1.3891,.2291,0;.8856,1.0931,0;.7053,.4093,0;3.2859,1.6131,0;3.0984,2.2949,0;3.7802,2.4824,0;5.6346,3.5777,0;6.6346,3.5863,0;6.1303,4.0819,0;5.5151,2.5063,0;5.0196,1.6376,0;5.7016,1.8242,0;-.8668,-.9993,0;

Duplicates ChEBI9602_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9602_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9602_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9602_t0.sdf

Formula	C₂₈H₃₆O₃
MW	420.59
InChIKey	WSTYNZDAOAEEKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	6.4219
PSA	54.37
MR	125.176
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.62968
PM7_Total_Energy_ev	-4810.56403
PM7_Electronic_Energy_ev	-48414.94328
PM7_Dipole_Debye	3.115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	401.54
PM7_COSMO_Volue_cubic_ang	534.22
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	3.4300624144538734
OPENEYE_Name	(6~{a}~{R},6~{b}~{R},8~{a}~{S},11~{R},12~{a}~{R},14~{a}~{R})-3-hydroxy-4,6~{a},6~{b},8~{a},11,14~{a}-hexamethyl-7,8,9,11,12,12~{a},13,14-octahydropicene-2,10-dione
SMILES	C1=C2C(=CC(=O)C(=C2C)O)C3(C(=C1)C4(CCC5(CC(=O)C(CC5C4(CC3)C)C)C)C)C
Canonical_SMILES	C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@@]1([C@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C
InChI	1/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3
InChI_3D	1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27+,28-/m1/s1
AuxInfo	1/0/N:24,23,27,25,26,28,1,2,15,12,13,14,16,3,11,17,6,4,5,9,10,8,18,7,21,19,20,22,29,30,31/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3s4;s4;d6;d2;s3s7;;s10;;;s12;s13;;s10s16;s16;s5s8s12;s8s13;s11s15s18;s14s18s20;s6;s17;s19;s20;s21;s22;d9;d10;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:2.6562,-.5039,0;3.5418,.0098,0;.8832,1.536,0;1.7702,.0051,0;1.7692,1.0293,0;.8855,-.5114,0;;3.5317,1.0396,0;.0015,1.0247,0;6.9982,4.0965,0;7.0072,3.0915,0;2.6401,2.5522,0;5.281,1.0517,0;3.5105,3.0678,0;6.1565,1.5628,0;5.2574,4.0777,0;6.1179,4.5898,0;5.2686,3.0777,0;2.6493,1.5422,0;4.4023,1.5534,0;6.1432,2.582,0;4.3987,2.5674,0;.8879,-1.5114,0;4.9756,5.9155,0;1.1373,.6611,0;3.533,2.0477,0;6.1346,3.582,0;5.2673,2.0719,0;-.8646,1.5245,0;7.8587,4.6059,0;-.8664,-.4993,0;2.6572,-1.0039,0;3.9763,-.2376,0;.8817,2.036,0;7.4988,3.1828,0;7.1825,2.6232,0;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;4.7661,3.985,0;5.0805,4.5454,0;6.4343,4.977,0;4.8333,3.3238,0;1.3878,-1.5102,0;.3879,-1.5126,0;.889,-2.0114,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;1.3891,.2291,0;.8856,1.0931,0;.7053,.4093,0;3.2859,1.6131,0;3.0984,2.2949,0;3.7802,2.4824,0;5.6346,3.5777,0;6.6346,3.5863,0;6.1303,4.0819,0;5.5151,2.5063,0;5.0196,1.6376,0;5.7016,1.8242,0;-.8668,-.9993,0;
Duplicates	ChEBI9602_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9602_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9602_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9602_t0.sdf