CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110038 (10824)

Formula C₂₁H₂₀O₆

MW 368.39

InChIKey DEUQPDMPHMLRFR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 4.1894

PSA 96.97

MR 102.242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.12004

PM7_Total_Energy_ev -4620.98135

PM7_Electronic_Energy_ev -33428.8512

PM7_Dipole_Debye 6.12205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 394.85

PM7_COSMO_Volue_cubic_ang 430.25

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 3.0553118742724097

OPENEYE_Name 6-[2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxyhexanoic acid

SMILES c1cc(ccc1c2cc(=O)c3ccc(cc3o2)OCCCCCC(=O)O)O

Canonical_SMILES OC(=O)CCCCCOc1ccc2c(c1)oc(cc2=O)c1ccc(cc1)O

InChI 1/C21H20O6/c22-15-7-5-14(6-8-15)19-13-18(23)17-10-9-16(12-20(17)27-19)26-11-3-1-2-4-21(24)25/h5-10,12-13,22H,1-4,11H2,(H,24,25)/f/h24H

InChI_3D 1S/C21H20O6/c22-15-7-5-14(6-8-15)19-13-18(23)17-10-9-16(12-20(17)27-19)26-11-3-1-2-4-21(24)25/h5-10,12-13,22H,1-4,11H2,(H,24,25)

AuxInfo 1/1/N:19,18,20,17,1,2,4,5,6,3,21,7,13,8,11,12,9,15,14,10,16,25,22,23,26,27,24/E:(5,6)(7,8)(24,25)/F:19,18,20,17,1,2,4,5,6,3,21,7,13,8,11,12,9,15,14,10,16,25,22,26,23,27,24/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s13;;s16;s17;s18;s19;s20;d15;d16;s10s14;s11;s16;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-6.0547,-1.5125,0;-5.1901,-1.0099,0;-4.3256,-.5073,0;-3.4611,-.0047,0;-2.5966,.4979,0;-1.732,1.0005,0;2.5999,-1.5032,0;-6.9222,-1.0151,0;2.6052,1.5109,0;6.9552,3.0005,0;-6.0517,-2.5125,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;-4.5769,-.075,0;-4.0743,-.9395,0;-3.7124,.4276,0;-3.2098,-.4369,0;-2.8479,.9302,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4807,.5682,0;6.9563,3.5005,0;-6.4839,-2.7637,0;

Duplicates CHEMBL110038

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110038.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110038.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110038.sdf

Formula	C₂₁H₂₀O₆
MW	368.39
InChIKey	DEUQPDMPHMLRFR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	4.1894
PSA	96.97
MR	102.242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.12004
PM7_Total_Energy_ev	-4620.98135
PM7_Electronic_Energy_ev	-33428.8512
PM7_Dipole_Debye	6.12205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	394.85
PM7_COSMO_Volue_cubic_ang	430.25
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	3.0553118742724097
OPENEYE_Name	6-[2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxyhexanoic acid
SMILES	c1cc(ccc1c2cc(=O)c3ccc(cc3o2)OCCCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCOc1ccc2c(c1)oc(cc2=O)c1ccc(cc1)O
InChI	1/C21H20O6/c22-15-7-5-14(6-8-15)19-13-18(23)17-10-9-16(12-20(17)27-19)26-11-3-1-2-4-21(24)25/h5-10,12-13,22H,1-4,11H2,(H,24,25)/f/h24H
InChI_3D	1S/C21H20O6/c22-15-7-5-14(6-8-15)19-13-18(23)17-10-9-16(12-20(17)27-19)26-11-3-1-2-4-21(24)25/h5-10,12-13,22H,1-4,11H2,(H,24,25)
AuxInfo	1/1/N:19,18,20,17,1,2,4,5,6,3,21,7,13,8,11,12,9,15,14,10,16,25,22,23,26,27,24/E:(5,6)(7,8)(24,25)/F:19,18,20,17,1,2,4,5,6,3,21,7,13,8,11,12,9,15,14,10,16,25,22,26,23,27,24/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s13;;s16;s17;s18;s19;s20;d15;d16;s10s14;s11;s16;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-6.0547,-1.5125,0;-5.1901,-1.0099,0;-4.3256,-.5073,0;-3.4611,-.0047,0;-2.5966,.4979,0;-1.732,1.0005,0;2.5999,-1.5032,0;-6.9222,-1.0151,0;2.6052,1.5109,0;6.9552,3.0005,0;-6.0517,-2.5125,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;-4.5769,-.075,0;-4.0743,-.9395,0;-3.7124,.4276,0;-3.2098,-.4369,0;-2.8479,.9302,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4807,.5682,0;6.9563,3.5005,0;-6.4839,-2.7637,0;
Duplicates	CHEMBL110038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110038.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110038.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110038.sdf