CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190058 (2532231)

Formula C₂₁H₃₀O₂

MW 314.47

InChIKey DTRWWJFTESHGCA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.3284

PSA 29.46

MR 95.59

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.25309

PM7_Total_Energy_ev -3576.1141

PM7_Electronic_Energy_ev -32042.38665

PM7_Dipole_Debye 1.16027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev 0.343

PM7_COSMO_Area_square_ang 323.91

PM7_COSMO_Volue_cubic_ang 406.21

PM7_Electron_Affinity_ev -0.343

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -4.2515

PM7_Electronigativity_ev 4.2515

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 1.9670532430079444

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-11-ol

SMILES c1cc2c(c(c1)O)CC3C4(CCCC(C4CCC3(O2)C)(C)C)C

Canonical_SMILES Oc1cccc2c1C[C@H]1[C@@](O2)(C)CC[C@@H]2[C@]1(C)CCCC2(C)C

InChI 1/C21H30O2/c1-19(2)10-6-11-20(3)17(19)9-12-21(4)18(20)13-14-15(22)7-5-8-16(14)23-21/h5,7-8,17-18,22H,6,9-13H2,1-4H3

InChI_3D 1S/C21H30O2/c1-19(2)10-6-11-20(3)17(19)9-12-21(4)18(20)13-14-15(22)7-5-8-16(14)23-21/h5,7-8,17-18,22H,6,9-13H2,1-4H3/t17-,18+,20-,21+/m0/s1

AuxInfo 1/0/N:19,20,18,21,1,8,3,2,9,11,10,12,7,4,6,5,14,13,16,15,17,23,22/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;s8;s8;s9;s7;s9;s10s13s14;s11s14;s12s13;s15;s16;s16;s17;s5s17;s6;s1;s2;s3;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;s23;/rC:-6.1156,-2.5002,0;-5.2449,-2.9996,0;-6.1156,-1.4914,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-5.2449,-.9818,0;-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;-3.5117,-3.0056,0;-5.2449,.0182,0;-6.5483,-2.7508,0;-5.2444,-3.4996,0;-6.5494,-1.2427,0;-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;1.6335,-.2326,0;1.7978,-1.219,0;2.2088,-.6437,0;.7946,-1.7889,0;-.148,-2.1228,0;.4902,-2.4271,0;-3.2472,-1.5692,0;-3.7512,-2.4329,0;-3.931,-1.7491,0;-5.6779,.2682,0;

Duplicates CHEMBL5190058

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190058.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190058.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190058.sdf

Formula	C₂₁H₃₀O₂
MW	314.47
InChIKey	DTRWWJFTESHGCA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.3284
PSA	29.46
MR	95.59
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.25309
PM7_Total_Energy_ev	-3576.1141
PM7_Electronic_Energy_ev	-32042.38665
PM7_Dipole_Debye	1.16027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	0.343
PM7_COSMO_Area_square_ang	323.91
PM7_COSMO_Volue_cubic_ang	406.21
PM7_Electron_Affinity_ev	-0.343
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-4.2515
PM7_Electronigativity_ev	4.2515
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	1.9670532430079444
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-11-ol
SMILES	c1cc2c(c(c1)O)CC3C4(CCCC(C4CCC3(O2)C)(C)C)C
Canonical_SMILES	Oc1cccc2c1C[C@H]1[C@@](O2)(C)CC[C@@H]2[C@]1(C)CCCC2(C)C
InChI	1/C21H30O2/c1-19(2)10-6-11-20(3)17(19)9-12-21(4)18(20)13-14-15(22)7-5-8-16(14)23-21/h5,7-8,17-18,22H,6,9-13H2,1-4H3
InChI_3D	1S/C21H30O2/c1-19(2)10-6-11-20(3)17(19)9-12-21(4)18(20)13-14-15(22)7-5-8-16(14)23-21/h5,7-8,17-18,22H,6,9-13H2,1-4H3/t17-,18+,20-,21+/m0/s1
AuxInfo	1/0/N:19,20,18,21,1,8,3,2,9,11,10,12,7,4,6,5,14,13,16,15,17,23,22/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;s8;s8;s9;s7;s9;s10s13s14;s11s14;s12s13;s15;s16;s16;s17;s5s17;s6;s1;s2;s3;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;s23;/rC:-6.1156,-2.5002,0;-5.2449,-2.9996,0;-6.1156,-1.4914,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-5.2449,-.9818,0;-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;-3.5117,-3.0056,0;-5.2449,.0182,0;-6.5483,-2.7508,0;-5.2444,-3.4996,0;-6.5494,-1.2427,0;-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;1.6335,-.2326,0;1.7978,-1.219,0;2.2088,-.6437,0;.7946,-1.7889,0;-.148,-2.1228,0;.4902,-2.4271,0;-3.2472,-1.5692,0;-3.7512,-2.4329,0;-3.931,-1.7491,0;-5.6779,.2682,0;
Duplicates	CHEMBL5190058
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190058.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190058.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190058.sdf