CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109085 (9739)

Formula C₁₉H₁₈O₃

MW 294.35

InChIKey XZZUNARGJTUDCF-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 3

Unbranched_Chain 2

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 4.15

logP 4.2972

PSA 39.44

MR 88.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.2989

PM7_Total_Energy_ev -3462.19463

PM7_Electronic_Energy_ev -24105.95506

PM7_Dipole_Debye 4.54295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 331.55

PM7_COSMO_Volue_cubic_ang 356.74

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.8498607971624383

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

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

Canonical_SMILES Cc1cccc(c1)COc1ccc2c(c1)oc(=O)c(c2C)C

InChI 1/C19H18O3/c1-12-5-4-6-15(9-12)11-21-16-7-8-17-13(2)14(3)19(20)22-18(17)10-16/h4-10H,11H2,1-3H3

InChI_3D 1S/C19H18O3/c1-12-5-4-6-15(9-12)11-21-16-7-8-17-13(2)14(3)19(20)22-18(17)10-16/h4-10H,11H2,1-3H3

AuxInfo 1/0/N:16,17,18,1,3,4,5,2,6,7,19,9,13,14,10,12,8,11,15,20,22,21/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;d4s6;s7d8;s5d7;s8;d13;s14;s9;s13;s14;s10;d15;s11s15;s12s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-1.7455,5.0134,0;.868,-.4978,0;-.8795,5.5135,0;-1.7425,4.0082,0;;-.0075,4.0134,0;.868,1.5138,0;1.736,-.0012,0;-.0106,5.0186,0;-.8735,3.5031,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8532,5.5224,0;2.5999,-1.5032,0;4.3408,-.5059,0;-.8705,2.5031,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-2.1789,5.2627,0;.8677,-.9978,0;-.881,6.0135,0;-2.1755,3.7582,0;-.4327,-.2506,0;.427,3.766,0;.8678,2.0138,0;1.1052,5.0905,0;1.2851,5.7744,0;.6013,5.9543,0;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;-1.3705,2.5016,0;-.3705,2.5046,0;

Duplicates CHEMBL109085

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109085.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109085.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109085.sdf

Formula	C₁₉H₁₈O₃
MW	294.35
InChIKey	XZZUNARGJTUDCF-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	3
Unbranched_Chain	2
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	4.15
logP	4.2972
PSA	39.44
MR	88.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.2989
PM7_Total_Energy_ev	-3462.19463
PM7_Electronic_Energy_ev	-24105.95506
PM7_Dipole_Debye	4.54295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	331.55
PM7_COSMO_Volue_cubic_ang	356.74
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.8498607971624383
OPENEYE_Name	3,4-dimethyl-7-(m-tolylmethoxy)chromen-2-one
SMILES	c1cc(cc(c1)COc2ccc3c(c2)oc(=O)c(c3C)C)C
Canonical_SMILES	Cc1cccc(c1)COc1ccc2c(c1)oc(=O)c(c2C)C
InChI	1/C19H18O3/c1-12-5-4-6-15(9-12)11-21-16-7-8-17-13(2)14(3)19(20)22-18(17)10-16/h4-10H,11H2,1-3H3
InChI_3D	1S/C19H18O3/c1-12-5-4-6-15(9-12)11-21-16-7-8-17-13(2)14(3)19(20)22-18(17)10-16/h4-10H,11H2,1-3H3
AuxInfo	1/0/N:16,17,18,1,3,4,5,2,6,7,19,9,13,14,10,12,8,11,15,20,22,21/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;d4s6;s7d8;s5d7;s8;d13;s14;s9;s13;s14;s10;d15;s11s15;s12s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-1.7455,5.0134,0;.868,-.4978,0;-.8795,5.5135,0;-1.7425,4.0082,0;;-.0075,4.0134,0;.868,1.5138,0;1.736,-.0012,0;-.0106,5.0186,0;-.8735,3.5031,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8532,5.5224,0;2.5999,-1.5032,0;4.3408,-.5059,0;-.8705,2.5031,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-2.1789,5.2627,0;.8677,-.9978,0;-.881,6.0135,0;-2.1755,3.7582,0;-.4327,-.2506,0;.427,3.766,0;.8678,2.0138,0;1.1052,5.0905,0;1.2851,5.7744,0;.6013,5.9543,0;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;-1.3705,2.5016,0;-.3705,2.5046,0;
Duplicates	CHEMBL109085
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109085.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109085.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109085.sdf