CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196616 (2539428)

Formula C₂₆H₃₈O₃

MW 398.58

InChIKey WZQQXPNRXGDXSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.37

logP 6.5743

PSA 35.53

MR 119.227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.28736

PM7_Total_Energy_ev -4594.06335

PM7_Electronic_Energy_ev -44187.84643

PM7_Dipole_Debye 1.81694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev 0.217

PM7_COSMO_Area_square_ang 417.21

PM7_COSMO_Volue_cubic_ang 521.07

PM7_Electron_Affinity_ev -0.217

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 8.79

PM7_Global_Hardness_ev 4.395

PM7_Global_Softness_ev 0.22753128555176336

PM7_Chemical_Potential_ev -4.178

PM7_Electronigativity_ev 4.178

PM7_Back_Donation_Energy_ev -1.09875

PM7_Electrophilicity_ev 1.9858571103526734

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

SMILES c1cc(cc2c1OC3(CCC4C(C3C2)(CCCC4(C)C)C)C)OC(=O)C(C)(C)C

Canonical_SMILES O=C(C(C)(C)C)Oc1ccc2c(c1)C[C@H]1[C@@](O2)(C)CC[C@@H]2[C@]1(C)CCCC2(C)C

InChI 1/C26H38O3/c1-23(2,3)22(27)28-18-9-10-19-17(15-18)16-21-25(6)13-8-12-24(4,5)20(25)11-14-26(21,7)29-19/h9-10,15,20-21H,8,11-14,16H2,1-7H3

InChI_3D 1S/C26H38O3/c1-23(2,3)22(27)28-18-9-10-19-17(15-18)16-21-25(6)13-8-12-24(4,5)20(25)11-14-26(21,7)29-19/h9-10,15,20-21H,8,11-14,16H2,1-7H3/t20-,21+,25-,26+/m0/s1

AuxInfo 1/0/N:23,24,25,20,21,19,22,9,2,1,10,12,11,13,3,8,4,6,5,15,14,7,26,17,16,18,27,29,28/E:(1,2,3)(4,5)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;;s9;s9;s10;s8;s10;s11s14s15;s12s15;s13s14;s16;s17;s17;s18;;;;s7s23s24s25;d7;s5s18;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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;-7.8476,-1.4965,0;-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;-9.2126,-1.8666,0;-8.2177,-.1316,0;-9.5826,-.5017,0;-8.7151,-.9991,0;-7.8447,-2.4965,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-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;-8.7788,-2.1153,0;-9.6463,-1.6179,0;-9.4613,-2.3004,0;-8.6515,.1171,0;-7.969,.3022,0;-7.784,-.3803,0;-9.8314,-.9354,0;-9.3339,-.0679,0;-10.0164,-.2529,0;

Duplicates CHEMBL5196616

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196616.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196616.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196616.sdf

Formula	C₂₆H₃₈O₃
MW	398.58
InChIKey	WZQQXPNRXGDXSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.37
logP	6.5743
PSA	35.53
MR	119.227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.28736
PM7_Total_Energy_ev	-4594.06335
PM7_Electronic_Energy_ev	-44187.84643
PM7_Dipole_Debye	1.81694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	0.217
PM7_COSMO_Area_square_ang	417.21
PM7_COSMO_Volue_cubic_ang	521.07
PM7_Electron_Affinity_ev	-0.217
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	8.79
PM7_Global_Hardness_ev	4.395
PM7_Global_Softness_ev	0.22753128555176336
PM7_Chemical_Potential_ev	-4.178
PM7_Electronigativity_ev	4.178
PM7_Back_Donation_Energy_ev	-1.09875
PM7_Electrophilicity_ev	1.9858571103526734
OPENEYE_Name	[(4~{a}~{S},6~{a}~{R},12~{a}~{R},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate
SMILES	c1cc(cc2c1OC3(CCC4C(C3C2)(CCCC4(C)C)C)C)OC(=O)C(C)(C)C
Canonical_SMILES	O=C(C(C)(C)C)Oc1ccc2c(c1)C[C@H]1[C@@](O2)(C)CC[C@@H]2[C@]1(C)CCCC2(C)C
InChI	1/C26H38O3/c1-23(2,3)22(27)28-18-9-10-19-17(15-18)16-21-25(6)13-8-12-24(4,5)20(25)11-14-26(21,7)29-19/h9-10,15,20-21H,8,11-14,16H2,1-7H3
InChI_3D	1S/C26H38O3/c1-23(2,3)22(27)28-18-9-10-19-17(15-18)16-21-25(6)13-8-12-24(4,5)20(25)11-14-26(21,7)29-19/h9-10,15,20-21H,8,11-14,16H2,1-7H3/t20-,21+,25-,26+/m0/s1
AuxInfo	1/0/N:23,24,25,20,21,19,22,9,2,1,10,12,11,13,3,8,4,6,5,15,14,7,26,17,16,18,27,29,28/E:(1,2,3)(4,5)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;;s9;s9;s10;s8;s10;s11s14s15;s12s15;s13s14;s16;s17;s17;s18;;;;s7s23s24s25;d7;s5s18;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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;-7.8476,-1.4965,0;-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;-9.2126,-1.8666,0;-8.2177,-.1316,0;-9.5826,-.5017,0;-8.7151,-.9991,0;-7.8447,-2.4965,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-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;-8.7788,-2.1153,0;-9.6463,-1.6179,0;-9.4613,-2.3004,0;-8.6515,.1171,0;-7.969,.3022,0;-7.784,-.3803,0;-9.8314,-.9354,0;-9.3339,-.0679,0;-10.0164,-.2529,0;
Duplicates	CHEMBL5196616
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196616.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196616.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196616.sdf