CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112070 (13200)

Formula C₂₃H₂₄O₆

MW 396.44

InChIKey XXIHPCZBVVEEQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.6679

PSA 85.97

MR 111.369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.86218

PM7_Total_Energy_ev -4920.61192

PM7_Electronic_Energy_ev -35888.76738

PM7_Dipole_Debye 5.70461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 438.38

PM7_COSMO_Volue_cubic_ang 470.82

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.823532624456259

OPENEYE_Name ethyl 6-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxyhexanoate

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCC(=O)OCC)O

Canonical_SMILES CCOC(=O)CCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O

InChI 1/C23H24O6/c1-2-27-22(25)6-4-3-5-13-28-18-11-12-19-21(14-18)29-15-20(23(19)26)16-7-9-17(24)10-8-16/h7-12,14-15,24H,2-6,13H2,1H3

InChI_3D 1S/C23H24O6/c1-2-27-22(25)6-4-3-5-13-28-18-11-12-19-21(14-18)29-15-20(23(19)26)16-7-9-17(24)10-8-16/h7-12,14-15,24H,2-6,13H2,1H3

AuxInfo 1/0/N:17,22,20,19,21,18,1,2,4,5,6,3,23,7,13,8,11,12,9,14,10,16,15,27,25,24,29,28,26/E:(7,8)(9,10)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;s16;s18;s19;s20;s17;s21;d15;d16;s10s13;s11;s12s23;s16s22;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8855,7.5031,0;-.027,10.0057,0;-.8825,6.5031,0;-.8795,5.5031,0;-.8765,4.5031,0;-.8735,3.5031,0;-.024,9.0057,0;-.8705,2.5031,0;2.5999,-1.5032,0;-1.753,8.0005,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;-.021,8.0057,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;.473,10.0072,0;-.527,10.0042,0;-.0285,10.5057,0;-1.3825,6.5016,0;-.3825,6.5046,0;-1.3795,5.5016,0;-.3795,5.5046,0;-1.3765,4.5016,0;-.3765,4.5046,0;-1.3735,3.5016,0;-.3735,3.5046,0;-.524,9.0042,0;.476,9.0072,0;-1.3705,2.5016,0;-.3705,2.5046,0;7.3775,-1.7692,0;

Duplicates CHEMBL112070

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112070.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112070.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112070.sdf

Formula	C₂₃H₂₄O₆
MW	396.44
InChIKey	XXIHPCZBVVEEQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.6679
PSA	85.97
MR	111.369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.86218
PM7_Total_Energy_ev	-4920.61192
PM7_Electronic_Energy_ev	-35888.76738
PM7_Dipole_Debye	5.70461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	438.38
PM7_COSMO_Volue_cubic_ang	470.82
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.823532624456259
OPENEYE_Name	ethyl 6-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxyhexanoate
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCC(=O)OCC)O
Canonical_SMILES	CCOC(=O)CCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O
InChI	1/C23H24O6/c1-2-27-22(25)6-4-3-5-13-28-18-11-12-19-21(14-18)29-15-20(23(19)26)16-7-9-17(24)10-8-16/h7-12,14-15,24H,2-6,13H2,1H3
InChI_3D	1S/C23H24O6/c1-2-27-22(25)6-4-3-5-13-28-18-11-12-19-21(14-18)29-15-20(23(19)26)16-7-9-17(24)10-8-16/h7-12,14-15,24H,2-6,13H2,1H3
AuxInfo	1/0/N:17,22,20,19,21,18,1,2,4,5,6,3,23,7,13,8,11,12,9,14,10,16,15,27,25,24,29,28,26/E:(7,8)(9,10)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;s16;s18;s19;s20;s17;s21;d15;d16;s10s13;s11;s12s23;s16s22;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8855,7.5031,0;-.027,10.0057,0;-.8825,6.5031,0;-.8795,5.5031,0;-.8765,4.5031,0;-.8735,3.5031,0;-.024,9.0057,0;-.8705,2.5031,0;2.5999,-1.5032,0;-1.753,8.0005,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;-.021,8.0057,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;.473,10.0072,0;-.527,10.0042,0;-.0285,10.5057,0;-1.3825,6.5016,0;-.3825,6.5046,0;-1.3795,5.5016,0;-.3795,5.5046,0;-1.3765,4.5016,0;-.3765,4.5046,0;-1.3735,3.5016,0;-.3735,3.5046,0;-.524,9.0042,0;.476,9.0072,0;-1.3705,2.5016,0;-.3705,2.5046,0;7.3775,-1.7692,0;
Duplicates	CHEMBL112070
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112070.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112070.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112070.sdf