CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195050 (2537714)

Formula C₂₃H₃₂O₃

MW 356.5

InChIKey IRIRWEACXZOQKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 2

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 6.1

logP 5.5481

PSA 35.53

MR 105.066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.24097

PM7_Total_Energy_ev -4144.17148

PM7_Electronic_Energy_ev -37484.90334

PM7_Dipole_Debye 1.90882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev 0.15

PM7_COSMO_Area_square_ang 369.02

PM7_COSMO_Volue_cubic_ang 454.17

PM7_Electron_Affinity_ev -0.15

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -4.2495

PM7_Electronigativity_ev 4.2495

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 2.0523071087623594

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] acetate

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

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

InChI 1/C23H32O3/c1-15(24)25-17-7-8-18-16(13-17)14-20-22(4)11-6-10-21(2,3)19(22)9-12-23(20,5)26-18/h7-8,13,19-20H,6,9-12,14H2,1-5H3

InChI_3D 1S/C23H32O3/c1-15(24)25-17-7-8-18-16(13-17)14-20-22(4)11-6-10-21(2,3)19(22)9-12-23(20,5)26-18/h7-8,13,19-20H,6,9-12,14H2,1-5H3/t19-,20+,22-,23+/m0/s1

AuxInfo 1/0/N:19,21,22,20,23,9,2,1,10,12,11,13,3,8,7,4,6,5,15,14,17,16,18,24,26,25/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;;s9;s9;s10;s8;s10;s11s14s15;s12s15;s13s14;s7;s16;s17;s17;s18;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;/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;-8.7151,-.9991,0;-.893,-.5015,0;.9758,-.849,0;.5737,-2.6628,0;-3.4992,-2.0011,0;-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;-8.9639,-1.4328,0;-8.4664,-.5653,0;-9.1489,-.7504,0;-.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;

Duplicates CHEMBL5195050

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195050.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195050.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195050.sdf

Formula	C₂₃H₃₂O₃
MW	356.5
InChIKey	IRIRWEACXZOQKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	2
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	6.1
logP	5.5481
PSA	35.53
MR	105.066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.24097
PM7_Total_Energy_ev	-4144.17148
PM7_Electronic_Energy_ev	-37484.90334
PM7_Dipole_Debye	1.90882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	0.15
PM7_COSMO_Area_square_ang	369.02
PM7_COSMO_Volue_cubic_ang	454.17
PM7_Electron_Affinity_ev	-0.15
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-4.2495
PM7_Electronigativity_ev	4.2495
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	2.0523071087623594
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] acetate
SMILES	c1cc(cc2c1OC3(CCC4C(C3C2)(CCCC4(C)C)C)C)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc2c(c1)C[C@H]1[C@@](O2)(C)CC[C@@H]2[C@]1(C)CCCC2(C)C
InChI	1/C23H32O3/c1-15(24)25-17-7-8-18-16(13-17)14-20-22(4)11-6-10-21(2,3)19(22)9-12-23(20,5)26-18/h7-8,13,19-20H,6,9-12,14H2,1-5H3
InChI_3D	1S/C23H32O3/c1-15(24)25-17-7-8-18-16(13-17)14-20-22(4)11-6-10-21(2,3)19(22)9-12-23(20,5)26-18/h7-8,13,19-20H,6,9-12,14H2,1-5H3/t19-,20+,22-,23+/m0/s1
AuxInfo	1/0/N:19,21,22,20,23,9,2,1,10,12,11,13,3,8,7,4,6,5,15,14,17,16,18,24,26,25/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;;s9;s9;s10;s8;s10;s11s14s15;s12s15;s13s14;s7;s16;s17;s17;s18;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;/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;-8.7151,-.9991,0;-.893,-.5015,0;.9758,-.849,0;.5737,-2.6628,0;-3.4992,-2.0011,0;-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;-8.9639,-1.4328,0;-8.4664,-.5653,0;-9.1489,-.7504,0;-.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;
Duplicates	CHEMBL5195050
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195050.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195050.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195050.sdf