CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112007 (13125)

Formula C₂₂H₂₂O₆

MW 382.41

InChIKey ZNEDSSZKKYIJTK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 7

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 3.07

logP 4.5795

PSA 96.97

MR 107.049

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.0018

PM7_Total_Energy_ev -4770.80579

PM7_Electronic_Energy_ev -37437.07869

PM7_Dipole_Debye 4.83585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 383.73

PM7_COSMO_Volue_cubic_ang 457.5

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.772122084592145

OPENEYE_Name 7-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxyheptanoic acid

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCCC(=O)O)O

Canonical_SMILES OC(=O)CCCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O

InChI 1/C22H22O6/c23-16-8-6-15(7-9-16)19-14-28-20-13-17(10-11-18(20)22(19)26)27-12-4-2-1-3-5-21(24)25/h6-11,13-14,23H,1-5,12H2,(H,24,25)/f/h24H

InChI_3D 1S/C22H22O6/c23-16-8-6-15(7-9-16)19-14-28-20-13-17(10-11-18(20)22(19)26)27-12-4-2-1-3-5-21(24)25/h6-11,13-14,23H,1-5,12H2,(H,24,25)

AuxInfo 1/1/N:19,20,18,21,17,1,2,4,5,6,3,22,7,13,8,11,12,9,14,10,16,15,26,24,27,23,28,25/E:(6,7)(8,9)(24,25)/F:19,20,18,21,17,1,2,4,5,6,3,22,7,13,8,11,12,9,14,10,16,15,26,27,24,23,28,25/E:(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s17;s18;s19;s20;s21;d15;d16;s10s13;s11;s16;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;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;-6.9192,-2.015,0;-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;-7.7867,-1.5176,0;2.6052,1.5109,0;6.9438,-2.0181,0;-6.9162,-3.015,0;-.8675,1.5031,0;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;-6.306,-1.0802,0;-5.8034,-1.9447,0;-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;7.3775,-1.7692,0;-7.3484,-3.2663,0;

Duplicates CHEMBL112007

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112007.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112007.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112007.sdf

Formula	C₂₂H₂₂O₆
MW	382.41
InChIKey	ZNEDSSZKKYIJTK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	7
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	3.07
logP	4.5795
PSA	96.97
MR	107.049
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.0018
PM7_Total_Energy_ev	-4770.80579
PM7_Electronic_Energy_ev	-37437.07869
PM7_Dipole_Debye	4.83585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	383.73
PM7_COSMO_Volue_cubic_ang	457.5
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.772122084592145
OPENEYE_Name	7-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxyheptanoic acid
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O
InChI	1/C22H22O6/c23-16-8-6-15(7-9-16)19-14-28-20-13-17(10-11-18(20)22(19)26)27-12-4-2-1-3-5-21(24)25/h6-11,13-14,23H,1-5,12H2,(H,24,25)/f/h24H
InChI_3D	1S/C22H22O6/c23-16-8-6-15(7-9-16)19-14-28-20-13-17(10-11-18(20)22(19)26)27-12-4-2-1-3-5-21(24)25/h6-11,13-14,23H,1-5,12H2,(H,24,25)
AuxInfo	1/1/N:19,20,18,21,17,1,2,4,5,6,3,22,7,13,8,11,12,9,14,10,16,15,26,24,27,23,28,25/E:(6,7)(8,9)(24,25)/F:19,20,18,21,17,1,2,4,5,6,3,22,7,13,8,11,12,9,14,10,16,15,26,27,24,23,28,25/E:(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s17;s18;s19;s20;s21;d15;d16;s10s13;s11;s16;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;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;-6.9192,-2.015,0;-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;-7.7867,-1.5176,0;2.6052,1.5109,0;6.9438,-2.0181,0;-6.9162,-3.015,0;-.8675,1.5031,0;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;-6.306,-1.0802,0;-5.8034,-1.9447,0;-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;7.3775,-1.7692,0;-7.3484,-3.2663,0;
Duplicates	CHEMBL112007
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112007.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112007.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112007.sdf