CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199825 (2542823)

Formula C₂₆H₃₈O₂

MW 382.58

InChIKey GDXUQYDXNZHGDB-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 3

Unbranched_Chain 3

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 7.07

logP 6.9678

PSA 18.46

MR 118.813

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.22282

PM7_Total_Energy_ev -4297.85635

PM7_Electronic_Energy_ev -40707.3705

PM7_Dipole_Debye 0.68972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.123

PM7_LUMO_Energy_ev 0.327

PM7_COSMO_Area_square_ang 417.72

PM7_COSMO_Volue_cubic_ang 506.93

PM7_Electron_Affinity_ev -0.327

PM7_Ionization_Energy_ev 8.123

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -3.898

PM7_Electronigativity_ev 3.898

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 1.7981543195266272

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

SMILES c1cc(cc2c1OC3(CCC4C(C3C2)(CCCC4(C)C)C)C)OCC=C(C)C

Canonical_SMILES CC(=CCOc1ccc2c(c1)C[C@H]1[C@@](O2)(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C

InChI 1/C26H38O2/c1-18(2)11-15-27-20-8-9-21-19(16-20)17-23-25(5)13-7-12-24(3,4)22(25)10-14-26(23,6)28-21/h8-9,11,16,22-23H,7,10,12-15,17H2,1-6H3

InChI_3D 1S/C26H38O2/c1-18(2)11-15-27-20-8-9-21-19(16-20)17-23-25(5)13-7-12-24(3,4)22(25)10-14-26(23,6)28-21/h8-9,11,16,22-23H,7,10,12-15,17H2,1-6H3/t22-,23+,25-,26+/m0/s1

AuxInfo 1/0/N:20,21,23,24,22,25,10,2,1,11,7,13,12,14,26,3,9,8,4,6,5,16,15,18,17,19,28,27/E:(1,2)(3,4)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;s4;;;s10;s10;s11;s9;s11;s12s15s16;s13s16;s14s15;s8;s8;s17;s18;s18;s19;s7;s5s19;s6s26;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:-5.2449,-2.9996,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-6.1156,-1.4914,0;-6.989,1.006,0;-7.8565,1.5035,0;-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;-7.8595,2.5035,0;-8.7211,1.0009,0;-.893,-.5015,0;.9758,-.849,0;.5737,-2.6628,0;-3.4992,-2.0011,0;-6.9861,.006,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;-5.2449,-.4818,0;-6.5568,1.2573,0;-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;-7.3595,2.5049,0;-8.3595,2.502,0;-7.861,3.0035,0;-8.9724,1.4332,0;-8.4698,.5686,0;-9.1533,.7496,0;-.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;-7.4861,.0045,0;-6.4861,.0075,0;

Duplicates CHEMBL5199825

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199825.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199825.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199825.sdf

Formula	C₂₆H₃₈O₂
MW	382.58
InChIKey	GDXUQYDXNZHGDB-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	3
Unbranched_Chain	3
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	7.07
logP	6.9678
PSA	18.46
MR	118.813
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.22282
PM7_Total_Energy_ev	-4297.85635
PM7_Electronic_Energy_ev	-40707.3705
PM7_Dipole_Debye	0.68972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.123
PM7_LUMO_Energy_ev	0.327
PM7_COSMO_Area_square_ang	417.72
PM7_COSMO_Volue_cubic_ang	506.93
PM7_Electron_Affinity_ev	-0.327
PM7_Ionization_Energy_ev	8.123
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-3.898
PM7_Electronigativity_ev	3.898
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	1.7981543195266272
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},12~{a}~{R},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-10-(3-methylbut-2-enoxy)-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthene
SMILES	c1cc(cc2c1OC3(CCC4C(C3C2)(CCCC4(C)C)C)C)OCC=C(C)C
Canonical_SMILES	CC(=CCOc1ccc2c(c1)C[C@H]1[C@@](O2)(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C
InChI	1/C26H38O2/c1-18(2)11-15-27-20-8-9-21-19(16-20)17-23-25(5)13-7-12-24(3,4)22(25)10-14-26(23,6)28-21/h8-9,11,16,22-23H,7,10,12-15,17H2,1-6H3
InChI_3D	1S/C26H38O2/c1-18(2)11-15-27-20-8-9-21-19(16-20)17-23-25(5)13-7-12-24(3,4)22(25)10-14-26(23,6)28-21/h8-9,11,16,22-23H,7,10,12-15,17H2,1-6H3/t22-,23+,25-,26+/m0/s1
AuxInfo	1/0/N:20,21,23,24,22,25,10,2,1,11,7,13,12,14,26,3,9,8,4,6,5,16,15,18,17,19,28,27/E:(1,2)(3,4)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;s4;;;s10;s10;s11;s9;s11;s12s15s16;s13s16;s14s15;s8;s8;s17;s18;s18;s19;s7;s5s19;s6s26;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:-5.2449,-2.9996,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-6.1156,-1.4914,0;-6.989,1.006,0;-7.8565,1.5035,0;-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;-7.8595,2.5035,0;-8.7211,1.0009,0;-.893,-.5015,0;.9758,-.849,0;.5737,-2.6628,0;-3.4992,-2.0011,0;-6.9861,.006,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;-5.2449,-.4818,0;-6.5568,1.2573,0;-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;-7.3595,2.5049,0;-8.3595,2.502,0;-7.861,3.0035,0;-8.9724,1.4332,0;-8.4698,.5686,0;-9.1533,.7496,0;-.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;-7.4861,.0045,0;-6.4861,.0075,0;
Duplicates	CHEMBL5199825
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199825.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199825.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199825.sdf