CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198523_s0 (2541445)

Formula C₂₄H₂₈O₅

MW 396.48

InChIKey CTJJZTAUPBZKSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.9063

PSA 64.99

MR 107.001

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.19398

PM7_Total_Energy_ev -4799.84109

PM7_Electronic_Energy_ev -46155.9935

PM7_Dipole_Debye 4.34055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 350.57

PM7_COSMO_Volue_cubic_ang 462.27

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 9.176

PM7_Global_Hardness_ev 4.588

PM7_Global_Softness_ev 0.21795989537925023

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -1.147

PM7_Electrophilicity_ev 2.7616778552746295

OPENEYE_Name (4~{a}~{S},10~{b}~{R})-10~{b}-[(~{Z})-3-hydroxy-1-methyl-prop-1-enyl]spiro[4~{a},5-dihydrobenzo[h][1,2,4]benzotrioxine-3,2'-adamantane]-6-one

SMILES c1ccc2c(c1)C(=O)CC3C2(OOC4(O3)C5CC6CC(C5)CC4C6)C(=CCO)C

Canonical_SMILES OC/C=C([C@]12OO[C@]3(O[C@H]1CC(=O)c1c2cccc1)[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)C2)/C

InChI 1/C24H28O5/c1-14(6-7-25)23-20-5-3-2-4-19(20)21(26)13-22(23)27-24(29-28-23)17-9-15-8-16(11-17)12-18(24)10-15/h2-6,15-18,22,25H,7-13H2,1H3

InChI_3D 1S/C24H28O5/c1-14(6-7-25)23-20-5-3-2-4-19(20)21(26)13-22(23)27-24(29-28-23)17-9-15-8-16(11-17)12-18(24)10-15/h2-6,15-18,22,25H,7-13H2,1H3/b14-6-/t15-,16+,17-,18+,22-,23+,24-/m0/s1

AuxInfo 1/0/N:23,1,2,3,4,8,24,11,12,13,14,15,10,9,16,17,18,19,5,6,7,20,21,22,29,25,26,27,28/E:(9,10,11,12)(15,16)(17,18)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;w8;s7;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s10;s6s9s20;s18s19;s9;s8;d7;s20s22;s21;s22s27;s24;s1;s2;s3;s4;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s29;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;-.75,-1.7321,0;-.25,-2.5981,0;3,-1.7321,0;-.1749,-5.7157,0;1.234,-5.8389,0;-3.3806,-5.1504,0;-1.4409,-7.2245,0;-1.4409,-5.4924,0;.4679,-6.4817,0;-.9409,-6.3585,0;2,-5.1962,0;-2.4409,-5.4924,0;2.5,-2.5981,0;1.5,-2.5981,0;2.5,-4.3301,0;-.75,-3.4641,0;-1.75,-1.7321,0;3,0,0;3,-3.4641,0;1,-3.4641,0;1.5,-4.3301,0;-2.75,-1.7321,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;-.5,-1.299,0;3.383,-1.4107,0;3.383,-2.0534,0;.2081,-5.3943,0;-.4963,-5.3327,0;.9126,-5.4559,0;1.5553,-6.222,0;-3.2096,-4.6806,0;-3.5516,-5.6203,0;-.9711,-7.3955,0;-1.5277,-7.7169,0;-1.5277,-5,0;-.9711,-5.3214,0;.7893,-6.8647,0;-.5579,-6.6799,0;1.617,-4.8748,0;-2.3541,-5,0;2.25,-3.0311,0;-.317,-3.7141,0;-1.183,-3.2141,0;-1,-3.8971,0;-1.75,-2.2321,0;-1.75,-1.2321,0;-3,-1.299,0;

Duplicates CHEMBL5198523_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198523_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198523_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198523_s0.sdf

Formula	C₂₄H₂₈O₅
MW	396.48
InChIKey	CTJJZTAUPBZKSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.9063
PSA	64.99
MR	107.001
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.19398
PM7_Total_Energy_ev	-4799.84109
PM7_Electronic_Energy_ev	-46155.9935
PM7_Dipole_Debye	4.34055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	350.57
PM7_COSMO_Volue_cubic_ang	462.27
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	9.176
PM7_Global_Hardness_ev	4.588
PM7_Global_Softness_ev	0.21795989537925023
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-1.147
PM7_Electrophilicity_ev	2.7616778552746295
OPENEYE_Name	(4~{a}~{S},10~{b}~{R})-10~{b}-[(~{Z})-3-hydroxy-1-methyl-prop-1-enyl]spiro[4~{a},5-dihydrobenzo[h][1,2,4]benzotrioxine-3,2'-adamantane]-6-one
SMILES	c1ccc2c(c1)C(=O)CC3C2(OOC4(O3)C5CC6CC(C5)CC4C6)C(=CCO)C
Canonical_SMILES	OC/C=C([C@]12OO[C@]3(O[C@H]1CC(=O)c1c2cccc1)[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)C2)/C
InChI	1/C24H28O5/c1-14(6-7-25)23-20-5-3-2-4-19(20)21(26)13-22(23)27-24(29-28-23)17-9-15-8-16(11-17)12-18(24)10-15/h2-6,15-18,22,25H,7-13H2,1H3
InChI_3D	1S/C24H28O5/c1-14(6-7-25)23-20-5-3-2-4-19(20)21(26)13-22(23)27-24(29-28-23)17-9-15-8-16(11-17)12-18(24)10-15/h2-6,15-18,22,25H,7-13H2,1H3/b14-6-/t15-,16+,17-,18+,22-,23+,24-/m0/s1
AuxInfo	1/0/N:23,1,2,3,4,8,24,11,12,13,14,15,10,9,16,17,18,19,5,6,7,20,21,22,29,25,26,27,28/E:(9,10,11,12)(15,16)(17,18)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;w8;s7;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s10;s6s9s20;s18s19;s9;s8;d7;s20s22;s21;s22s27;s24;s1;s2;s3;s4;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s29;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;-.75,-1.7321,0;-.25,-2.5981,0;3,-1.7321,0;-.1749,-5.7157,0;1.234,-5.8389,0;-3.3806,-5.1504,0;-1.4409,-7.2245,0;-1.4409,-5.4924,0;.4679,-6.4817,0;-.9409,-6.3585,0;2,-5.1962,0;-2.4409,-5.4924,0;2.5,-2.5981,0;1.5,-2.5981,0;2.5,-4.3301,0;-.75,-3.4641,0;-1.75,-1.7321,0;3,0,0;3,-3.4641,0;1,-3.4641,0;1.5,-4.3301,0;-2.75,-1.7321,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;-.5,-1.299,0;3.383,-1.4107,0;3.383,-2.0534,0;.2081,-5.3943,0;-.4963,-5.3327,0;.9126,-5.4559,0;1.5553,-6.222,0;-3.2096,-4.6806,0;-3.5516,-5.6203,0;-.9711,-7.3955,0;-1.5277,-7.7169,0;-1.5277,-5,0;-.9711,-5.3214,0;.7893,-6.8647,0;-.5579,-6.6799,0;1.617,-4.8748,0;-2.3541,-5,0;2.25,-3.0311,0;-.317,-3.7141,0;-1.183,-3.2141,0;-1,-3.8971,0;-1.75,-2.2321,0;-1.75,-1.2321,0;-3,-1.299,0;
Duplicates	CHEMBL5198523_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198523_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198523_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198523_s0.sdf