CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197976 (2540878)

Formula C₂₈H₃₆O₂

MW 404.59

InChIKey ISUAECSULQBGGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.83

logP 7.2018

PSA 18.46

MR 124.546

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.42104

PM7_Total_Energy_ev -4516.16645

PM7_Electronic_Energy_ev -43069.09707

PM7_Dipole_Debye 1.07885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.205

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 427.78

PM7_COSMO_Volue_cubic_ang 525.36

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 8.205

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -4.0955

PM7_Electronigativity_ev 4.0955

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 2.0407738471833556

OPENEYE_Name (4~{a}~{S},6~{a}~{R},12~{a}~{R},12~{b}~{S})-10-benzyloxy-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthene

SMILES c1ccc(cc1)COc2ccc3c(c2)CC4C5(CCCC(C5CCC4(O3)C)(C)C)C

Canonical_SMILES C[C@]12CC[C@@H]3[C@]([C@H]2Cc2c(O1)ccc(c2)OCc1ccccc1)(C)CCCC3(C)C

InChI 1/C28H36O2/c1-26(2)14-8-15-27(3)24(26)13-16-28(4)25(27)18-21-17-22(11-12-23(21)30-28)29-19-20-9-6-5-7-10-20/h5-7,9-12,17,24-25H,8,13-16,18-19H2,1-4H3

InChI_3D 1S/C28H36O2/c1-26(2)14-8-15-27(3)24(26)13-16-28(4)25(27)18-21-17-22(11-12-23(21)30-28)29-19-20-9-6-5-7-10-20/h5-7,9-12,17,24-25H,8,13-16,18-19H2,1-4H3/t24-,25+,27-,28+/m0/s1

AuxInfo 1/0/N:25,26,24,27,1,2,3,14,4,5,7,6,15,17,16,18,8,13,28,10,9,12,11,20,19,22,21,23,30,29/E:(1,2)(6,7)(9,10)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;;;s14;s14;s15;s13;s15;s16s19s20;s17s20;s18s19;s21;s22;s22;s23;s10;s11s23;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:-10.4503,-3.0094,0;-10.4561,-2.0094,0;-9.5842,-3.5094,0;-9.5871,-1.5043,0;-8.7151,-3.0042,0;-5.2449,-2.9996,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-4.3742,-1.4914,0;-8.7122,-1.9991,0;-4.3785,-2.5002,0;-6.1156,-1.4914,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-.893,-.5015,0;.9758,-.849,0;.5737,-2.6628,0;-3.4992,-2.0011,0;-7.8476,-1.4965,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-10.8825,-3.2607,0;-10.8902,-1.7613,0;-9.5834,-4.0094,0;-9.59,-1.0043,0;-8.2821,-3.2542,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;-5.2449,-.4818,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.0579,-1.3422,0;1.469,-.7668,0;.8937,-.3558,0;1.045,-2.4958,0;.1024,-2.8297,0;.7407,-3.1341,0;-3.7512,-2.4329,0;-3.2472,-1.5692,0;-3.931,-1.7491,0;-8.0989,-1.0643,0;-7.5964,-1.9288,0;

Duplicates CHEMBL5197976

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197976.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197976.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197976.sdf

Formula	C₂₈H₃₆O₂
MW	404.59
InChIKey	ISUAECSULQBGGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.83
logP	7.2018
PSA	18.46
MR	124.546
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.42104
PM7_Total_Energy_ev	-4516.16645
PM7_Electronic_Energy_ev	-43069.09707
PM7_Dipole_Debye	1.07885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.205
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	427.78
PM7_COSMO_Volue_cubic_ang	525.36
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	8.205
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-4.0955
PM7_Electronigativity_ev	4.0955
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	2.0407738471833556
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},12~{a}~{R},12~{b}~{S})-10-benzyloxy-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthene
SMILES	c1ccc(cc1)COc2ccc3c(c2)CC4C5(CCCC(C5CCC4(O3)C)(C)C)C
Canonical_SMILES	C[C@]12CC[C@@H]3[C@]([C@H]2Cc2c(O1)ccc(c2)OCc1ccccc1)(C)CCCC3(C)C
InChI	1/C28H36O2/c1-26(2)14-8-15-27(3)24(26)13-16-28(4)25(27)18-21-17-22(11-12-23(21)30-28)29-19-20-9-6-5-7-10-20/h5-7,9-12,17,24-25H,8,13-16,18-19H2,1-4H3
InChI_3D	1S/C28H36O2/c1-26(2)14-8-15-27(3)24(26)13-16-28(4)25(27)18-21-17-22(11-12-23(21)30-28)29-19-20-9-6-5-7-10-20/h5-7,9-12,17,24-25H,8,13-16,18-19H2,1-4H3/t24-,25+,27-,28+/m0/s1
AuxInfo	1/0/N:25,26,24,27,1,2,3,14,4,5,7,6,15,17,16,18,8,13,28,10,9,12,11,20,19,22,21,23,30,29/E:(1,2)(6,7)(9,10)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;;;s14;s14;s15;s13;s15;s16s19s20;s17s20;s18s19;s21;s22;s22;s23;s10;s11s23;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:-10.4503,-3.0094,0;-10.4561,-2.0094,0;-9.5842,-3.5094,0;-9.5871,-1.5043,0;-8.7151,-3.0042,0;-5.2449,-2.9996,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-4.3742,-1.4914,0;-8.7122,-1.9991,0;-4.3785,-2.5002,0;-6.1156,-1.4914,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-.893,-.5015,0;.9758,-.849,0;.5737,-2.6628,0;-3.4992,-2.0011,0;-7.8476,-1.4965,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-10.8825,-3.2607,0;-10.8902,-1.7613,0;-9.5834,-4.0094,0;-9.59,-1.0043,0;-8.2821,-3.2542,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;-5.2449,-.4818,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.0579,-1.3422,0;1.469,-.7668,0;.8937,-.3558,0;1.045,-2.4958,0;.1024,-2.8297,0;.7407,-3.1341,0;-3.7512,-2.4329,0;-3.2472,-1.5692,0;-3.931,-1.7491,0;-8.0989,-1.0643,0;-7.5964,-1.9288,0;
Duplicates	CHEMBL5197976
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197976.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197976.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197976.sdf