CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107488 (7995)

Formula C₁₈H₁₆O₄

MW 296.32

InChIKey GLRZWGPLUSPXHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.6944

PSA 59.67

MR 85.418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.11347

PM7_Total_Energy_ev -3607.46843

PM7_Electronic_Energy_ev -24304.49655

PM7_Dipole_Debye 3.7255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 322.29

PM7_COSMO_Volue_cubic_ang 346.8

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.9617045345345345

OPENEYE_Name 7-[(3-hydroxyphenyl)methoxy]-3,4-dimethyl-chromen-2-one

SMILES c1cc(cc(c1)O)COc2ccc3c(c2)oc(=O)c(c3C)C

Canonical_SMILES Oc1cccc(c1)COc1ccc2c(c1)oc(=O)c(c2C)C

InChI 1/C18H16O4/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9,19H,10H2,1-2H3

InChI_3D 1S/C18H16O4/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9,19H,10H2,1-2H3

AuxInfo 1/0/N:16,17,1,3,4,5,2,6,7,18,13,14,9,11,12,8,10,15,21,19,22,20/rA:38nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;s7d8;d4s6;s5d7;s8;d13;s14;s13;s14;s9;d15;s10s15;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:-3.4574,-1.0085,0;.868,-.4978,0;-2.595,-.5021,0;-4.3301,-.5098,0;;-3.4693,.9966,0;.868,1.5138,0;1.736,-.0012,0;-2.5966,.4979,0;1.7374,1.0057,0;-4.3405,.4953,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3408,-.5059,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-5.2088,.9915,0;-.8675,1.5031,0;-3.4544,-1.5085,0;.8677,-.9978,0;-2.1609,-.7502,0;-4.7613,-.763,0;-.4327,-.2506,0;-3.4701,1.4966,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.7731,-.7571,0;4.0896,-.9383,0;-1.9833,1.4328,0;-1.4807,.5682,0;-5.6407,.7396,0;

Duplicates CHEMBL107488

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107488.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107488.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107488.sdf

Formula	C₁₈H₁₆O₄
MW	296.32
InChIKey	GLRZWGPLUSPXHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.6944
PSA	59.67
MR	85.418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.11347
PM7_Total_Energy_ev	-3607.46843
PM7_Electronic_Energy_ev	-24304.49655
PM7_Dipole_Debye	3.7255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	322.29
PM7_COSMO_Volue_cubic_ang	346.8
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.9617045345345345
OPENEYE_Name	7-[(3-hydroxyphenyl)methoxy]-3,4-dimethyl-chromen-2-one
SMILES	c1cc(cc(c1)O)COc2ccc3c(c2)oc(=O)c(c3C)C
Canonical_SMILES	Oc1cccc(c1)COc1ccc2c(c1)oc(=O)c(c2C)C
InChI	1/C18H16O4/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9,19H,10H2,1-2H3
InChI_3D	1S/C18H16O4/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9,19H,10H2,1-2H3
AuxInfo	1/0/N:16,17,1,3,4,5,2,6,7,18,13,14,9,11,12,8,10,15,21,19,22,20/rA:38nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;s7d8;d4s6;s5d7;s8;d13;s14;s13;s14;s9;d15;s10s15;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:-3.4574,-1.0085,0;.868,-.4978,0;-2.595,-.5021,0;-4.3301,-.5098,0;;-3.4693,.9966,0;.868,1.5138,0;1.736,-.0012,0;-2.5966,.4979,0;1.7374,1.0057,0;-4.3405,.4953,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3408,-.5059,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-5.2088,.9915,0;-.8675,1.5031,0;-3.4544,-1.5085,0;.8677,-.9978,0;-2.1609,-.7502,0;-4.7613,-.763,0;-.4327,-.2506,0;-3.4701,1.4966,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.7731,-.7571,0;4.0896,-.9383,0;-1.9833,1.4328,0;-1.4807,.5682,0;-5.6407,.7396,0;
Duplicates	CHEMBL107488
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107488.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107488.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107488.sdf