CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109084 (9738)

Formula C₁₉H₁₈O₃

MW 294.35

InChIKey HPHRYPTWOLJCAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.0313

PSA 39.44

MR 88.202

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.53917

PM7_Total_Energy_ev -3462.06494

PM7_Electronic_Energy_ev -24320.30734

PM7_Dipole_Debye 4.06661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 328.25

PM7_COSMO_Volue_cubic_ang 359.67

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.853173446701118

OPENEYE_Name 3,4-dimethyl-7-(2-phenylethoxy)chromen-2-one

SMILES c1ccc(cc1)CCOc2ccc3c(c2)oc(=O)c(c3C)C

Canonical_SMILES O=c1oc2cc(OCCc3ccccc3)ccc2c(c1C)C

InChI 1/C19H18O3/c1-13-14(2)19(20)22-18-12-16(8-9-17(13)18)21-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3

InChI_3D 1S/C19H18O3/c1-13-14(2)19(20)22-18-12-16(8-9-17(13)18)21-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,5,6,7,4,18,19,8,13,14,10,12,9,11,15,20,22,21/E:(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;s9;d13;s14;s13;s14;s10;s18;d15;s11s15;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-5.1991,-1.0151,0;-5.205,-.0151,0;-4.333,-1.515,0;.868,-.4978,0;-4.336,.4901,0;-3.464,-1.0098,0;;.868,1.5138,0;1.736,-.0012,0;-3.4611,-.0047,0;1.7374,1.0057,0;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;-2.5966,.4979,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-5.6314,-1.2664,0;-5.6391,.233,0;-4.3323,-2.015,0;.8677,-.9978,0;-4.339,.9901,0;-3.031,-1.2598,0;-.4327,-.2506,0;.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;-2.8479,.9302,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4807,.5682,0;

Duplicates CHEMBL109084

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109084.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109084.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109084.sdf

Formula	C₁₉H₁₈O₃
MW	294.35
InChIKey	HPHRYPTWOLJCAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.0313
PSA	39.44
MR	88.202
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.53917
PM7_Total_Energy_ev	-3462.06494
PM7_Electronic_Energy_ev	-24320.30734
PM7_Dipole_Debye	4.06661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	328.25
PM7_COSMO_Volue_cubic_ang	359.67
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.853173446701118
OPENEYE_Name	3,4-dimethyl-7-(2-phenylethoxy)chromen-2-one
SMILES	c1ccc(cc1)CCOc2ccc3c(c2)oc(=O)c(c3C)C
Canonical_SMILES	O=c1oc2cc(OCCc3ccccc3)ccc2c(c1C)C
InChI	1/C19H18O3/c1-13-14(2)19(20)22-18-12-16(8-9-17(13)18)21-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3
InChI_3D	1S/C19H18O3/c1-13-14(2)19(20)22-18-12-16(8-9-17(13)18)21-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,5,6,7,4,18,19,8,13,14,10,12,9,11,15,20,22,21/E:(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;s9;d13;s14;s13;s14;s10;s18;d15;s11s15;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-5.1991,-1.0151,0;-5.205,-.0151,0;-4.333,-1.515,0;.868,-.4978,0;-4.336,.4901,0;-3.464,-1.0098,0;;.868,1.5138,0;1.736,-.0012,0;-3.4611,-.0047,0;1.7374,1.0057,0;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;-2.5966,.4979,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-5.6314,-1.2664,0;-5.6391,.233,0;-4.3323,-2.015,0;.8677,-.9978,0;-4.339,.9901,0;-3.031,-1.2598,0;-.4327,-.2506,0;.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;-2.8479,.9302,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4807,.5682,0;
Duplicates	CHEMBL109084
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109084.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109084.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109084.sdf