CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186723_s0 (2528593)

Formula C₂₈H₃₆O₂

MW 404.59

InChIKey NFDCADLSHMMWQM-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 2

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 8

logP 7.2984

PSA 18.46

MR 125.495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.2683

PM7_Total_Energy_ev -4516.31096

PM7_Electronic_Energy_ev -44080.40832

PM7_Dipole_Debye 3.04008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev 0.163

PM7_COSMO_Area_square_ang 416.83

PM7_COSMO_Volue_cubic_ang 519.1

PM7_Electron_Affinity_ev -0.163

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -4.0915

PM7_Electronigativity_ev 4.0915

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 1.9673724585732753

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

SMILES c1cc2c(cc1c3ccc(cc3)OC)CC4C5(CCCC(C5CCC4(O2)C)(C)C)C

Canonical_SMILES COc1ccc(cc1)c1ccc2c(c1)C[C@@H]1[C@@](O2)(C)CC[C@H]2[C@]1(C)CCCC2(C)C

InChI 1/C28H36O2/c1-26(2)14-6-15-27(3)24(26)13-16-28(4)25(27)18-21-17-20(9-12-23(21)30-28)19-7-10-22(29-5)11-8-19/h7-12,17,24-25H,6,13-16,18H2,1-5H3

InChI_3D 1S/C28H36O2/c1-26(2)14-6-15-27(3)24(26)13-16-28(4)25(27)18-21-17-20(9-12-23(21)30-28)19-7-10-22(29-5)11-8-19/h7-12,17,24-25H,6,13-16,18H2,1-5H3/t24-,25+,27+,28-/m1/s1

AuxInfo 1/0/N:25,26,24,27,28,14,2,3,1,5,6,4,15,17,16,18,7,13,8,9,10,12,11,20,19,22,21,23,30,29/E:(1,2)(7,8)(10,11)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s7;s4d10;s5d6;s10;;;s14;s14;s15;s13;s15;s16s19s20;s17s20;s18s19;s21;s22;s22;s23;;s11s23;s12s28;s1;s2;s3;s4;s5;s6;s7;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;s28;/rC:-6.1156,-2.5002,0;-6.9832,.0061,0;-7.8462,-1.4991,0;-5.2449,-2.9996,0;-7.8552,.5061,0;-8.7182,-.999,0;-5.2449,-.9818,0;-6.9831,-.994,0;-6.1156,-1.4914,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-8.7271,.0061,0;-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;1.7156,-.7258,0;.3233,-1.9558,0;-3.4992,-2.0011,0;-9.5976,1.5035,0;-3.5117,-3.0056,0;-9.5946,.5035,0;-6.5483,-2.7508,0;-6.5505,.2567,0;-7.844,-1.999,0;-5.2444,-3.4996,0;-7.8552,1.0061,0;-9.1497,-1.2516,0;-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;1.7978,-1.219,0;1.6335,-.2326,0;2.2088,-.6437,0;-.148,-2.1228,0;.7946,-1.7889,0;.4902,-2.4271,0;-3.2472,-1.5692,0;-3.7512,-2.4329,0;-3.931,-1.7491,0;-9.0976,1.505,0;-10.0976,1.502,0;-9.5991,2.0035,0;

Duplicates CHEMBL5186723_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186723_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186723_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186723_s0.sdf

Formula	C₂₈H₃₆O₂
MW	404.59
InChIKey	NFDCADLSHMMWQM-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	2
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	8
logP	7.2984
PSA	18.46
MR	125.495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.2683
PM7_Total_Energy_ev	-4516.31096
PM7_Electronic_Energy_ev	-44080.40832
PM7_Dipole_Debye	3.04008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	0.163
PM7_COSMO_Area_square_ang	416.83
PM7_COSMO_Volue_cubic_ang	519.1
PM7_Electron_Affinity_ev	-0.163
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-4.0915
PM7_Electronigativity_ev	4.0915
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	1.9673724585732753
OPENEYE_Name	(4~{a}~{R},6~{a}~{R},12~{a}~{S},12~{b}~{S})-10-(4-methoxyphenyl)-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthene
SMILES	c1cc2c(cc1c3ccc(cc3)OC)CC4C5(CCCC(C5CCC4(O2)C)(C)C)C
Canonical_SMILES	COc1ccc(cc1)c1ccc2c(c1)C[C@@H]1[C@@](O2)(C)CC[C@H]2[C@]1(C)CCCC2(C)C
InChI	1/C28H36O2/c1-26(2)14-6-15-27(3)24(26)13-16-28(4)25(27)18-21-17-20(9-12-23(21)30-28)19-7-10-22(29-5)11-8-19/h7-12,17,24-25H,6,13-16,18H2,1-5H3
InChI_3D	1S/C28H36O2/c1-26(2)14-6-15-27(3)24(26)13-16-28(4)25(27)18-21-17-20(9-12-23(21)30-28)19-7-10-22(29-5)11-8-19/h7-12,17,24-25H,6,13-16,18H2,1-5H3/t24-,25+,27+,28-/m1/s1
AuxInfo	1/0/N:25,26,24,27,28,14,2,3,1,5,6,4,15,17,16,18,7,13,8,9,10,12,11,20,19,22,21,23,30,29/E:(1,2)(7,8)(10,11)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s7;s4d10;s5d6;s10;;;s14;s14;s15;s13;s15;s16s19s20;s17s20;s18s19;s21;s22;s22;s23;;s11s23;s12s28;s1;s2;s3;s4;s5;s6;s7;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;s28;/rC:-6.1156,-2.5002,0;-6.9832,.0061,0;-7.8462,-1.4991,0;-5.2449,-2.9996,0;-7.8552,.5061,0;-8.7182,-.999,0;-5.2449,-.9818,0;-6.9831,-.994,0;-6.1156,-1.4914,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-8.7271,.0061,0;-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;1.7156,-.7258,0;.3233,-1.9558,0;-3.4992,-2.0011,0;-9.5976,1.5035,0;-3.5117,-3.0056,0;-9.5946,.5035,0;-6.5483,-2.7508,0;-6.5505,.2567,0;-7.844,-1.999,0;-5.2444,-3.4996,0;-7.8552,1.0061,0;-9.1497,-1.2516,0;-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;1.7978,-1.219,0;1.6335,-.2326,0;2.2088,-.6437,0;-.148,-2.1228,0;.7946,-1.7889,0;.4902,-2.4271,0;-3.2472,-1.5692,0;-3.7512,-2.4329,0;-3.931,-1.7491,0;-9.0976,1.505,0;-10.0976,1.502,0;-9.5991,2.0035,0;
Duplicates	CHEMBL5186723_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186723_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186723_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186723_s0.sdf