CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197353 (2540221)

Formula C₂₅H₂₄O₇

MW 436.46

InChIKey FDCYCMJSXRPHLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.0587

PSA 110.13

MR 118.535

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.40757

PM7_Total_Energy_ev -5460.91174

PM7_Electronic_Energy_ev -45566.59304

PM7_Dipole_Debye 2.33912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -2.298

PM7_COSMO_Area_square_ang 438.26

PM7_COSMO_Volue_cubic_ang 513.9

PM7_Electron_Affinity_ev 2.298

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 6.905

PM7_Global_Hardness_ev 3.4525

PM7_Global_Softness_ev 0.28964518464880523

PM7_Chemical_Potential_ev -5.7505

PM7_Electronigativity_ev 5.7505

PM7_Back_Donation_Energy_ev -0.863125

PM7_Electrophilicity_ev 4.789029724837075

OPENEYE_Name [(1~{R})-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 2-(3-methylphenoxy)acetate

SMILES c1cc(cc(c1)OCC(=O)OC(C2=CC(=O)c3c(c(ccc3O)O)C2=O)CC=C(C)C)C

Canonical_SMILES O=C(O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)COc1cccc(c1)C

InChI 1/C25H24O7/c1-14(2)7-10-21(32-22(29)13-31-16-6-4-5-15(3)11-16)17-12-20(28)23-18(26)8-9-19(27)24(23)25(17)30/h4-9,11-12,21,26-27H,10,13H2,1-3H3

InChI_3D 1S/C25H24O7/c1-14(2)7-10-21(32-22(29)13-31-16-6-4-5-15(3)11-16)17-12-20(28)23-18(26)8-9-19(27)24(23)25(17)30/h4-9,11-12,21,26-27H,10,13H2,1-3H3/t21-/m1/s1

AuxInfo 1/0/N:21,22,20,1,2,3,17,4,5,23,6,13,24,18,9,10,16,11,12,14,25,19,7,8,15,29,30,26,28,27,31,32/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s7;s2d6;d3s6;s4d7;s5d8;;s7s13;s8;d13s15;;d17;;s9;s18;s18;s17;s19;s16s23;d14;d15;d19;s11;s12;s10s24;s19s25;s1;s2;s3;s4;s5;s6;s13;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;/rC:4.4954,6.2237,0;3.9926,7.0882,0;3.993,5.3531,0;;0,1.0057,0;2.4902,6.2202,0;1.7371,0,0;1.7358,1.0057,0;2.9926,7.0908,0;2.9879,5.3469,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;6.7206,2.8838,0;6.7203,3.8838,0;3.4886,2.7489,0;2.4936,7.9574,0;5.8542,4.3835,0;7.5862,4.384,0;5.8547,2.3835,0;2.9883,3.6148,0;4.9888,1.8833,0;2.6037,-1.4989,0;2.5985,2.5124,0;2.9888,1.8828,0;.8676,-1.4978,0;.8679,2.5135,0;2.4881,4.4807,0;4.4886,2.7492,0;4.9954,6.2246,0;4.2425,7.5213,0;4.2444,4.9209,0;-.4327,-.2506,0;-.4337,1.2544,0;1.9902,6.2215,0;3.9078,-.2479,0;7.1537,2.6339,0;2.9269,8.2069,0;2.0603,7.708,0;2.2441,8.3908,0;5.6043,3.9505,0;6.104,4.8166,0;5.4211,4.6334,0;7.3361,4.817,0;7.8363,3.9511,0;8.0192,4.6341,0;5.6046,2.8165,0;6.1048,1.9506,0;2.5554,3.3647,0;3.4213,3.8649,0;5.2389,1.4504,0;1.3005,-1.7479,0;.4349,2.7635,0;

Duplicates CHEMBL5197353

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197353.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197353.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197353.sdf

Formula	C₂₅H₂₄O₇
MW	436.46
InChIKey	FDCYCMJSXRPHLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.0587
PSA	110.13
MR	118.535
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.40757
PM7_Total_Energy_ev	-5460.91174
PM7_Electronic_Energy_ev	-45566.59304
PM7_Dipole_Debye	2.33912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-2.298
PM7_COSMO_Area_square_ang	438.26
PM7_COSMO_Volue_cubic_ang	513.9
PM7_Electron_Affinity_ev	2.298
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	6.905
PM7_Global_Hardness_ev	3.4525
PM7_Global_Softness_ev	0.28964518464880523
PM7_Chemical_Potential_ev	-5.7505
PM7_Electronigativity_ev	5.7505
PM7_Back_Donation_Energy_ev	-0.863125
PM7_Electrophilicity_ev	4.789029724837075
OPENEYE_Name	[(1~{R})-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 2-(3-methylphenoxy)acetate
SMILES	c1cc(cc(c1)OCC(=O)OC(C2=CC(=O)c3c(c(ccc3O)O)C2=O)CC=C(C)C)C
Canonical_SMILES	O=C(O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)COc1cccc(c1)C
InChI	1/C25H24O7/c1-14(2)7-10-21(32-22(29)13-31-16-6-4-5-15(3)11-16)17-12-20(28)23-18(26)8-9-19(27)24(23)25(17)30/h4-9,11-12,21,26-27H,10,13H2,1-3H3
InChI_3D	1S/C25H24O7/c1-14(2)7-10-21(32-22(29)13-31-16-6-4-5-15(3)11-16)17-12-20(28)23-18(26)8-9-19(27)24(23)25(17)30/h4-9,11-12,21,26-27H,10,13H2,1-3H3/t21-/m1/s1
AuxInfo	1/0/N:21,22,20,1,2,3,17,4,5,23,6,13,24,18,9,10,16,11,12,14,25,19,7,8,15,29,30,26,28,27,31,32/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s7;s2d6;d3s6;s4d7;s5d8;;s7s13;s8;d13s15;;d17;;s9;s18;s18;s17;s19;s16s23;d14;d15;d19;s11;s12;s10s24;s19s25;s1;s2;s3;s4;s5;s6;s13;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;/rC:4.4954,6.2237,0;3.9926,7.0882,0;3.993,5.3531,0;;0,1.0057,0;2.4902,6.2202,0;1.7371,0,0;1.7358,1.0057,0;2.9926,7.0908,0;2.9879,5.3469,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;6.7206,2.8838,0;6.7203,3.8838,0;3.4886,2.7489,0;2.4936,7.9574,0;5.8542,4.3835,0;7.5862,4.384,0;5.8547,2.3835,0;2.9883,3.6148,0;4.9888,1.8833,0;2.6037,-1.4989,0;2.5985,2.5124,0;2.9888,1.8828,0;.8676,-1.4978,0;.8679,2.5135,0;2.4881,4.4807,0;4.4886,2.7492,0;4.9954,6.2246,0;4.2425,7.5213,0;4.2444,4.9209,0;-.4327,-.2506,0;-.4337,1.2544,0;1.9902,6.2215,0;3.9078,-.2479,0;7.1537,2.6339,0;2.9269,8.2069,0;2.0603,7.708,0;2.2441,8.3908,0;5.6043,3.9505,0;6.104,4.8166,0;5.4211,4.6334,0;7.3361,4.817,0;7.8363,3.9511,0;8.0192,4.6341,0;5.6046,2.8165,0;6.1048,1.9506,0;2.5554,3.3647,0;3.4213,3.8649,0;5.2389,1.4504,0;1.3005,-1.7479,0;.4349,2.7635,0;
Duplicates	CHEMBL5197353
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197353.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197353.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197353.sdf