CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111310 (12306)

Formula C₁₉H₁₈O₄

MW 310.35

InChIKey LRYCEYYGXGCVJT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.9974

PSA 48.67

MR 89.887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.47556

PM7_Total_Energy_ev -3756.96229

PM7_Electronic_Energy_ev -26016.15604

PM7_Dipole_Debye 5.23607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 341.88

PM7_COSMO_Volue_cubic_ang 369.41

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 2.872390478480404

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

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

Canonical_SMILES COc1cccc(c1)COc1ccc2c(c1)oc(=O)c(c2C)C

InChI 1/C19H18O4/c1-12-13(2)19(20)23-18-10-16(7-8-17(12)18)22-11-14-5-4-6-15(9-14)21-3/h4-10H,11H2,1-3H3

InChI_3D 1S/C19H18O4/c1-12-13(2)19(20)23-18-10-16(7-8-17(12)18)22-11-14-5-4-6-15(9-14)21-3/h4-10H,11H2,1-3H3

AuxInfo 1/0/N:16,17,18,1,3,4,5,2,6,7,19,13,14,9,11,12,8,10,15,20,22,23,21/rA:41nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;s7d8;d4s6;s5d7;s8;d13;s14;s13;s14;;s9;d15;s10s15;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/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;-6.0726,.4876,0;-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;-5.8206,.0557,0;-6.3245,.9195,0;-6.5045,.2357,0;-1.9833,1.4328,0;-1.4807,.5682,0;

Duplicates CHEMBL111310

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111310.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111310.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111310.sdf

Formula	C₁₉H₁₈O₄
MW	310.35
InChIKey	LRYCEYYGXGCVJT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.9974
PSA	48.67
MR	89.887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.47556
PM7_Total_Energy_ev	-3756.96229
PM7_Electronic_Energy_ev	-26016.15604
PM7_Dipole_Debye	5.23607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	341.88
PM7_COSMO_Volue_cubic_ang	369.41
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	2.872390478480404
OPENEYE_Name	7-[(3-methoxyphenyl)methoxy]-3,4-dimethyl-chromen-2-one
SMILES	c1cc(cc(c1)OC)COc2ccc3c(c2)oc(=O)c(c3C)C
Canonical_SMILES	COc1cccc(c1)COc1ccc2c(c1)oc(=O)c(c2C)C
InChI	1/C19H18O4/c1-12-13(2)19(20)23-18-10-16(7-8-17(12)18)22-11-14-5-4-6-15(9-14)21-3/h4-10H,11H2,1-3H3
InChI_3D	1S/C19H18O4/c1-12-13(2)19(20)23-18-10-16(7-8-17(12)18)22-11-14-5-4-6-15(9-14)21-3/h4-10H,11H2,1-3H3
AuxInfo	1/0/N:16,17,18,1,3,4,5,2,6,7,19,13,14,9,11,12,8,10,15,20,22,23,21/rA:41nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;s7d8;d4s6;s5d7;s8;d13;s14;s13;s14;;s9;d15;s10s15;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/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;-6.0726,.4876,0;-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;-5.8206,.0557,0;-6.3245,.9195,0;-6.5045,.2357,0;-1.9833,1.4328,0;-1.4807,.5682,0;
Duplicates	CHEMBL111310
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111310.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111310.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111310.sdf