CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112286_s0 (13455)

Formula C₁₈H₁₄O₆

MW 326.3

InChIKey VVOLYJNOTQWXLG-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 1.77

logP 3.0175

PSA 96.97

MR 87.8208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.02446

PM7_Total_Energy_ev -4170.91827

PM7_Electronic_Energy_ev -28300.42774

PM7_Dipole_Debye 4.3587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 332.69

PM7_COSMO_Volue_cubic_ang 364.16

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.885071849556447

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

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

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

InChI 1/C18H14O6/c1-10(18(21)22)24-13-6-7-14-16(8-13)23-9-15(17(14)20)11-2-4-12(19)5-3-11/h2-10,19H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H14O6/c1-10(18(21)22)24-13-6-7-14-16(8-13)23-9-15(17(14)20)11-2-4-12(19)5-3-11/h2-10,19H,1H3,(H,21,22)/t10-/m1/s1

AuxInfo 1/1/N:17,1,2,4,5,6,3,7,13,18,8,11,12,9,14,10,15,16,22,19,20,23,21,24/E:(2,3)(4,5)(21,22)/F:17,1,2,4,5,6,3,7,13,18,8,11,12,9,14,10,15,16,22,19,23,20,21,24/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;s16s17;d15;d16;s10s13;s11;s16;s12s18;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s22;s23;/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;-1.5242,3.8761,0;-2.5212,2.8732,0;-1.5212,2.8761,0;2.5999,-1.5032,0;-2.3917,4.3735,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.6596,4.3787,0;-1.5182,1.8762,0;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;-2.5227,3.3732,0;-2.5197,2.3732,0;-3.0212,2.8717,0;-1.0212,2.8776,0;7.3775,-1.7692,0;-.6611,4.8787,0;

Duplicates CHEMBL112286_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112286_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112286_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112286_s0.sdf

Formula	C₁₈H₁₄O₆
MW	326.3
InChIKey	VVOLYJNOTQWXLG-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	1.77
logP	3.0175
PSA	96.97
MR	87.8208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.02446
PM7_Total_Energy_ev	-4170.91827
PM7_Electronic_Energy_ev	-28300.42774
PM7_Dipole_Debye	4.3587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	332.69
PM7_COSMO_Volue_cubic_ang	364.16
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.885071849556447
OPENEYE_Name	(2~{R})-2-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxypropanoic acid
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OC(C(=O)O)C)O
Canonical_SMILES	OC(=O)[C@H](Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O)C
InChI	1/C18H14O6/c1-10(18(21)22)24-13-6-7-14-16(8-13)23-9-15(17(14)20)11-2-4-12(19)5-3-11/h2-10,19H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H14O6/c1-10(18(21)22)24-13-6-7-14-16(8-13)23-9-15(17(14)20)11-2-4-12(19)5-3-11/h2-10,19H,1H3,(H,21,22)/t10-/m1/s1
AuxInfo	1/1/N:17,1,2,4,5,6,3,7,13,18,8,11,12,9,14,10,15,16,22,19,20,23,21,24/E:(2,3)(4,5)(21,22)/F:17,1,2,4,5,6,3,7,13,18,8,11,12,9,14,10,15,16,22,19,23,20,21,24/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;s16s17;d15;d16;s10s13;s11;s16;s12s18;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s22;s23;/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;-1.5242,3.8761,0;-2.5212,2.8732,0;-1.5212,2.8761,0;2.5999,-1.5032,0;-2.3917,4.3735,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.6596,4.3787,0;-1.5182,1.8762,0;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;-2.5227,3.3732,0;-2.5197,2.3732,0;-3.0212,2.8717,0;-1.0212,2.8776,0;7.3775,-1.7692,0;-.6611,4.8787,0;
Duplicates	CHEMBL112286_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112286_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112286_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112286_s0.sdf