CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194895 (2537547)

Formula C₂₃H₃₄O₃

MW 358.52

InChIKey YHJJQBREDIKPRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.22

logP 5.64

PSA 27.69

MR 106.551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.62303

PM7_Total_Energy_ev -4170.25938

PM7_Electronic_Energy_ev -38510.46489

PM7_Dipole_Debye 2.18379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.062

PM7_LUMO_Energy_ev 0.336

PM7_COSMO_Area_square_ang 371.64

PM7_COSMO_Volue_cubic_ang 459.57

PM7_Electron_Affinity_ev -0.336

PM7_Ionization_Energy_ev 8.062

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -3.863

PM7_Electronigativity_ev 3.863

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 1.7769432007620862

OPENEYE_Name (4~{a}~{S},6~{a}~{R},12~{a}~{R},12~{b}~{S})-9,10-dimethoxy-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthene

SMILES c1c2c(cc(c1OC)OC)OC3(CCC4C(C3C2)(CCCC4(C)C)C)C

Canonical_SMILES COc1cc2C[C@H]3[C@@](Oc2cc1OC)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C

InChI 1/C23H34O3/c1-21(2)9-7-10-22(3)19(21)8-11-23(4)20(22)13-15-12-17(24-5)18(25-6)14-16(15)26-23/h12,14,19-20H,7-11,13H2,1-6H3

InChI_3D 1S/C23H34O3/c1-21(2)9-7-10-22(3)19(21)8-11-23(4)20(22)13-15-12-17(24-5)18(25-6)14-16(15)26-23/h12,14,19-20H,7-11,13H2,1-6H3/t19-,20+,22-,23+/m0/s1

AuxInfo 1/0/N:19,20,18,21,22,23,8,9,11,10,12,1,7,2,3,4,5,6,14,13,16,15,17,25,26,24/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s8;s8;s9;s7;s9;s10s13s14;s11s14;s12s13;s15;s16;s16;s17;;;s4s17;s5s22;s6s23;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-5.2449,-.9818,0;-5.2449,-2.9996,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-6.1156,-1.4914,0;-6.1156,-2.5002,0;-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;.5737,-2.6628,0;-2.6436,-4.2551,0;-7.8476,-1.4965,0;-6.9795,-4.0014,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-6.9809,-3.0014,0;-5.2449,-.4818,0;-5.2444,-3.4996,0;-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;-3.0652,-1.7464,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.6335,-.2326,0;1.7978,-1.219,0;2.2088,-.6437,0;.1024,-2.8297,0;.7407,-3.1341,0;1.045,-2.4958,0;-2.1436,-4.2574,0;-3.1436,-4.2528,0;-2.6459,-4.7551,0;-7.5964,-1.9288,0;-8.0989,-1.0643,0;-8.2799,-1.7478,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;

Duplicates CHEMBL5194895

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194895.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194895.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194895.sdf

Formula	C₂₃H₃₄O₃
MW	358.52
InChIKey	YHJJQBREDIKPRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.22
logP	5.64
PSA	27.69
MR	106.551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.62303
PM7_Total_Energy_ev	-4170.25938
PM7_Electronic_Energy_ev	-38510.46489
PM7_Dipole_Debye	2.18379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.062
PM7_LUMO_Energy_ev	0.336
PM7_COSMO_Area_square_ang	371.64
PM7_COSMO_Volue_cubic_ang	459.57
PM7_Electron_Affinity_ev	-0.336
PM7_Ionization_Energy_ev	8.062
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-3.863
PM7_Electronigativity_ev	3.863
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	1.7769432007620862
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},12~{a}~{R},12~{b}~{S})-9,10-dimethoxy-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthene
SMILES	c1c2c(cc(c1OC)OC)OC3(CCC4C(C3C2)(CCCC4(C)C)C)C
Canonical_SMILES	COc1cc2C[C@H]3[C@@](Oc2cc1OC)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C
InChI	1/C23H34O3/c1-21(2)9-7-10-22(3)19(21)8-11-23(4)20(22)13-15-12-17(24-5)18(25-6)14-16(15)26-23/h12,14,19-20H,7-11,13H2,1-6H3
InChI_3D	1S/C23H34O3/c1-21(2)9-7-10-22(3)19(21)8-11-23(4)20(22)13-15-12-17(24-5)18(25-6)14-16(15)26-23/h12,14,19-20H,7-11,13H2,1-6H3/t19-,20+,22-,23+/m0/s1
AuxInfo	1/0/N:19,20,18,21,22,23,8,9,11,10,12,1,7,2,3,4,5,6,14,13,16,15,17,25,26,24/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s8;s8;s9;s7;s9;s10s13s14;s11s14;s12s13;s15;s16;s16;s17;;;s4s17;s5s22;s6s23;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-5.2449,-.9818,0;-5.2449,-2.9996,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-6.1156,-1.4914,0;-6.1156,-2.5002,0;-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;.5737,-2.6628,0;-2.6436,-4.2551,0;-7.8476,-1.4965,0;-6.9795,-4.0014,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-6.9809,-3.0014,0;-5.2449,-.4818,0;-5.2444,-3.4996,0;-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;-3.0652,-1.7464,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.6335,-.2326,0;1.7978,-1.219,0;2.2088,-.6437,0;.1024,-2.8297,0;.7407,-3.1341,0;1.045,-2.4958,0;-2.1436,-4.2574,0;-3.1436,-4.2528,0;-2.6459,-4.7551,0;-7.5964,-1.9288,0;-8.0989,-1.0643,0;-8.2799,-1.7478,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;
Duplicates	CHEMBL5194895
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194895.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194895.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194895.sdf