CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190925 (2533190)

Formula C₂₁H₂₀O₆

MW 368.39

InChIKey PSKURLYZNQOBMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.9734

PSA 93.81

MR 96.7608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.85371

PM7_Total_Energy_ev -4620.25968

PM7_Electronic_Energy_ev -36257.78663

PM7_Dipole_Debye 7.2605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -1.559

PM7_COSMO_Area_square_ang 362.06

PM7_COSMO_Volue_cubic_ang 423.32

PM7_Electron_Affinity_ev 1.559

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -5.376

PM7_Electronigativity_ev 5.376

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 3.7858758187057897

OPENEYE_Name [(7~{S})-7-hydroxy-6,6-dimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-1-yl]methyl acetate

SMILES c1cc2c(c3c1-c4c(c(co4)COC(=O)C)C(=O)C3=O)CCC(C2(C)C)O

Canonical_SMILES CC(=O)OCc1coc2c1C(=O)C(=O)c1c2ccc2c1CC[C@@H](C2(C)C)O

InChI 1/C21H20O6/c1-10(22)26-8-11-9-27-20-13-4-6-14-12(5-7-15(23)21(14,2)3)17(13)19(25)18(24)16(11)20/h4,6,9,15,23H,5,7-8H2,1-3H3

InChI_3D 1S/C21H20O6/c1-10(22)26-8-11-9-27-20-13-4-6-14-12(5-7-15(23)21(14,2)3)17(13)19(25)18(24)16(11)20/h4,6,9,15,23H,5,7-8H2,1-3H3/t15-/m0/s1

AuxInfo 1/0/N:18,19,20,1,14,2,15,21,3,13,9,8,4,7,16,6,5,12,11,10,17,24,26,23,22,27,25/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;s2;s5d7;d3s6;s4d6;s5;s6s11;;s8;s14;s15;s7s16;s13;s17;s17;s9;d11;d12;d13;s3s10;s16;s13s21;s1;s2;s3;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;1.7358,1.0056,0;5.2187,3.0279,0;4.3477,1.5084,0;2.5967,2.5196,0;3.4743,3.0237,0;4.3523,5.5278,0;.8679,1.5135,0;0,1.0056,0;;.8679,-.4977,0;4.3521,6.5278,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2185,4.0279,0;1.7301,3.0186,0;3.4755,4.0237,0;3.4863,5.0276,0;6.0915,1.5061,0;-1.7237,.3022,0;5.2184,5.0279,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5267,2.7646,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;3.8521,6.5277,0;4.8521,6.5278,0;4.352,7.0278,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;4.7185,4.0278,0;5.7185,4.028,0;-2.0447,-.0811,0;

Duplicates CHEMBL5190925

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190925.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190925.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190925.sdf

Formula	C₂₁H₂₀O₆
MW	368.39
InChIKey	PSKURLYZNQOBMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.9734
PSA	93.81
MR	96.7608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.85371
PM7_Total_Energy_ev	-4620.25968
PM7_Electronic_Energy_ev	-36257.78663
PM7_Dipole_Debye	7.2605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-1.559
PM7_COSMO_Area_square_ang	362.06
PM7_COSMO_Volue_cubic_ang	423.32
PM7_Electron_Affinity_ev	1.559
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-5.376
PM7_Electronigativity_ev	5.376
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	3.7858758187057897
OPENEYE_Name	[(7~{S})-7-hydroxy-6,6-dimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-1-yl]methyl acetate
SMILES	c1cc2c(c3c1-c4c(c(co4)COC(=O)C)C(=O)C3=O)CCC(C2(C)C)O
Canonical_SMILES	CC(=O)OCc1coc2c1C(=O)C(=O)c1c2ccc2c1CC[C@@H](C2(C)C)O
InChI	1/C21H20O6/c1-10(22)26-8-11-9-27-20-13-4-6-14-12(5-7-15(23)21(14,2)3)17(13)19(25)18(24)16(11)20/h4,6,9,15,23H,5,7-8H2,1-3H3
InChI_3D	1S/C21H20O6/c1-10(22)26-8-11-9-27-20-13-4-6-14-12(5-7-15(23)21(14,2)3)17(13)19(25)18(24)16(11)20/h4,6,9,15,23H,5,7-8H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:18,19,20,1,14,2,15,21,3,13,9,8,4,7,16,6,5,12,11,10,17,24,26,23,22,27,25/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;s2;s5d7;d3s6;s4d6;s5;s6s11;;s8;s14;s15;s7s16;s13;s17;s17;s9;d11;d12;d13;s3s10;s16;s13s21;s1;s2;s3;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;1.7358,1.0056,0;5.2187,3.0279,0;4.3477,1.5084,0;2.5967,2.5196,0;3.4743,3.0237,0;4.3523,5.5278,0;.8679,1.5135,0;0,1.0056,0;;.8679,-.4977,0;4.3521,6.5278,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2185,4.0279,0;1.7301,3.0186,0;3.4755,4.0237,0;3.4863,5.0276,0;6.0915,1.5061,0;-1.7237,.3022,0;5.2184,5.0279,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5267,2.7646,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;3.8521,6.5277,0;4.8521,6.5278,0;4.352,7.0278,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;4.7185,4.0278,0;5.7185,4.028,0;-2.0447,-.0811,0;
Duplicates	CHEMBL5190925
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190925.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190925.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190925.sdf