CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107541 (8058)

Formula C₁₉H₁₈O₃

MW 294.35

InChIKey SZKGSGOFYXVKOX-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 -71.92035

PM7_Total_Energy_ev -3462.15877

PM7_Electronic_Energy_ev -24423.2262

PM7_Dipole_Debye 4.23216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 326.72

PM7_COSMO_Volue_cubic_ang 358.34

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.8657898075766686

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

SMILES c1ccc(c(c1)C)COc2ccc3c(c2)oc(=O)c(c3C)C

Canonical_SMILES Cc1ccccc1COc1ccc2c(c1)oc(=O)c(c2C)C

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

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

AuxInfo 1/0/N:16,17,18,1,2,4,5,6,3,7,19,9,13,14,10,12,8,11,15,20,22,21/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7d8;s6d7;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:-4.3346,-.5125,0;-3.4685,-1.0124,0;.868,-.4978,0;-4.3405,.4875,0;-2.5995,-.5072,0;;.868,1.5138,0;1.736,-.0012,0;-3.4715,.9927,0;-2.5966,.4979,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.4774,1.9927,0;2.5999,-1.5032,0;4.3408,-.5059,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-4.7669,-.7638,0;-3.4677,-1.5124,0;.8677,-.9978,0;-4.7746,.7356,0;-2.1665,-.7572,0;-.4327,-.2506,0;.8678,2.0138,0;-2.9774,1.9957,0;-3.9774,1.9897,0;-3.4804,2.4927,0;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;-1.4807,.5682,0;-1.9833,1.4328,0;

Duplicates CHEMBL107541

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107541.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107541.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107541.sdf

Formula	C₁₉H₁₈O₃
MW	294.35
InChIKey	SZKGSGOFYXVKOX-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	-71.92035
PM7_Total_Energy_ev	-3462.15877
PM7_Electronic_Energy_ev	-24423.2262
PM7_Dipole_Debye	4.23216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	326.72
PM7_COSMO_Volue_cubic_ang	358.34
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.8657898075766686
OPENEYE_Name	3,4-dimethyl-7-(o-tolylmethoxy)chromen-2-one
SMILES	c1ccc(c(c1)C)COc2ccc3c(c2)oc(=O)c(c3C)C
Canonical_SMILES	Cc1ccccc1COc1ccc2c(c1)oc(=O)c(c2C)C
InChI	1/C19H18O3/c1-12-6-4-5-7-15(12)11-21-16-8-9-17-13(2)14(3)19(20)22-18(17)10-16/h4-10H,11H2,1-3H3
InChI_3D	1S/C19H18O3/c1-12-6-4-5-7-15(12)11-21-16-8-9-17-13(2)14(3)19(20)22-18(17)10-16/h4-10H,11H2,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,4,5,6,3,7,19,9,13,14,10,12,8,11,15,20,22,21/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7d8;s6d7;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:-4.3346,-.5125,0;-3.4685,-1.0124,0;.868,-.4978,0;-4.3405,.4875,0;-2.5995,-.5072,0;;.868,1.5138,0;1.736,-.0012,0;-3.4715,.9927,0;-2.5966,.4979,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.4774,1.9927,0;2.5999,-1.5032,0;4.3408,-.5059,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-4.7669,-.7638,0;-3.4677,-1.5124,0;.8677,-.9978,0;-4.7746,.7356,0;-2.1665,-.7572,0;-.4327,-.2506,0;.8678,2.0138,0;-2.9774,1.9957,0;-3.9774,1.9897,0;-3.4804,2.4927,0;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;-1.4807,.5682,0;-1.9833,1.4328,0;
Duplicates	CHEMBL107541
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107541.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107541.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107541.sdf