CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112259_s0 (13423)

Formula C₂₃H₂₄O₆

MW 396.44

InChIKey NMRFIHVJGSKGIV-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 10

Unbranched_Chain 4

Chiral_Centers 1

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 4.39

logP 4.6663

PSA 85.97

MR 111.369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.81311

PM7_Total_Energy_ev -4920.3563

PM7_Electronic_Energy_ev -38671.02167

PM7_Dipole_Debye 5.55974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 428.83

PM7_COSMO_Volue_cubic_ang 474.41

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.781390483383686

OPENEYE_Name ethyl (2~{R})-2-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxyhexanoate

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OC(C(=O)OCC)CCCC)O

Canonical_SMILES CCCC[C@H](C(=O)OCC)Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O

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

InChI_3D 1S/C23H24O6/c1-3-5-6-20(23(26)27-4-2)29-17-11-12-18-21(13-17)28-14-19(22(18)25)15-7-9-16(24)10-8-15/h7-14,20,24H,3-6H2,1-2H3/t20-/m1/s1

AuxInfo 1/0/N:17,18,19,22,20,21,1,2,4,5,6,3,7,13,8,11,12,9,14,23,10,15,16,27,24,25,29,26,28/E:(7,8)(9,10)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;;s17;s19;s20;s18;s16s21;d15;d16;s10s13;s11;s12s23;s16s22;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;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;-.8735,3.5031,0;-2.8645,.4971,0;1.726,3.0109,0;-2.8675,1.4971,0;-2.8705,2.4971,0;-1.8705,2.5001,0;.8585,3.5083,0;-.8705,2.5031,0;2.5999,-1.5032,0;-1.741,4.0005,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;-.009,4.0057,0;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;-3.3645,.4956,0;-2.3645,.4986,0;-2.863,-.0029,0;1.9748,3.4446,0;1.4773,2.5771,0;2.1598,2.7622,0;-2.3675,1.4986,0;-3.3675,1.4956,0;-2.872,2.9971,0;-3.3705,2.4956,0;-1.869,2.0001,0;-1.872,3.0001,0;.6098,3.0745,0;1.1072,3.942,0;-.3705,2.5046,0;7.3775,-1.7692,0;

Duplicates CHEMBL112259_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112259_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112259_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112259_s0.sdf

Formula	C₂₃H₂₄O₆
MW	396.44
InChIKey	NMRFIHVJGSKGIV-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	10
Unbranched_Chain	4
Chiral_Centers	1
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	4.39
logP	4.6663
PSA	85.97
MR	111.369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.81311
PM7_Total_Energy_ev	-4920.3563
PM7_Electronic_Energy_ev	-38671.02167
PM7_Dipole_Debye	5.55974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	428.83
PM7_COSMO_Volue_cubic_ang	474.41
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.781390483383686
OPENEYE_Name	ethyl (2~{R})-2-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxyhexanoate
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OC(C(=O)OCC)CCCC)O
Canonical_SMILES	CCCC[C@H](C(=O)OCC)Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O
InChI	1/C23H24O6/c1-3-5-6-20(23(26)27-4-2)29-17-11-12-18-21(13-17)28-14-19(22(18)25)15-7-9-16(24)10-8-15/h7-14,20,24H,3-6H2,1-2H3
InChI_3D	1S/C23H24O6/c1-3-5-6-20(23(26)27-4-2)29-17-11-12-18-21(13-17)28-14-19(22(18)25)15-7-9-16(24)10-8-15/h7-14,20,24H,3-6H2,1-2H3/t20-/m1/s1
AuxInfo	1/0/N:17,18,19,22,20,21,1,2,4,5,6,3,7,13,8,11,12,9,14,23,10,15,16,27,24,25,29,26,28/E:(7,8)(9,10)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;;s17;s19;s20;s18;s16s21;d15;d16;s10s13;s11;s12s23;s16s22;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;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;-.8735,3.5031,0;-2.8645,.4971,0;1.726,3.0109,0;-2.8675,1.4971,0;-2.8705,2.4971,0;-1.8705,2.5001,0;.8585,3.5083,0;-.8705,2.5031,0;2.5999,-1.5032,0;-1.741,4.0005,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;-.009,4.0057,0;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;-3.3645,.4956,0;-2.3645,.4986,0;-2.863,-.0029,0;1.9748,3.4446,0;1.4773,2.5771,0;2.1598,2.7622,0;-2.3675,1.4986,0;-3.3675,1.4956,0;-2.872,2.9971,0;-3.3705,2.4956,0;-1.869,2.0001,0;-1.872,3.0001,0;.6098,3.0745,0;1.1072,3.942,0;-.3705,2.5046,0;7.3775,-1.7692,0;
Duplicates	CHEMBL112259_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112259_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112259_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112259_s0.sdf