CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191047 (104906)

Formula C₂₃H₁₈O₃

MW 342.39

InChIKey HGDQXMRHMLHGOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

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 1

XLogP3 0

XLogP 5.59

logP 5.444

PSA 39.44

MR 104.814

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.79261

PM7_Total_Energy_ev -3952.6957

PM7_Electronic_Energy_ev -31345.22971

PM7_Dipole_Debye 5.51411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 353.96

PM7_COSMO_Volue_cubic_ang 411.83

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.0573107962469885

OPENEYE_Name 3-(4-methoxyphenyl)-6-methyl-4-phenyl-chromen-2-one

SMILES c1ccc(cc1)c2c3cc(ccc3oc(=O)c2c4ccc(cc4)OC)C

Canonical_SMILES COc1ccc(cc1)c1c(=O)oc2c(c1c1ccccc1)cc(cc2)C

InChI 1/C23H18O3/c1-15-8-13-20-19(14-15)21(16-6-4-3-5-7-16)22(23(24)26-20)17-9-11-18(25-2)12-10-17/h3-14H,1-2H3

InChI_3D 1S/C23H18O3/c1-15-8-13-20-19(14-15)21(16-6-4-3-5-7-16)22(23(24)26-20)17-9-11-18(25-2)12-10-17/h3-14H,1-2H3

AuxInfo 1/0/N:22,23,1,2,3,4,5,8,6,7,10,11,9,12,16,13,14,18,15,17,19,20,21,24,26,25/E:(4,5)(6,7)(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d6;s7;;d4s5;s6d7;s12;s8d12;s9d15;s10d11;s13s15;s14d19;s20;s16;;d21;s17s21;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;/rC:2.5923,-4.2636,0;1.7261,-3.7637,0;3.4611,-3.7685,0;1.7289,-2.7585,0;3.4639,-2.7633,0;4.3352,-1.5059,0;5.2067,-.0057,0;0,1.0057,0;.868,1.5138,0;5.2044,-2.0109,0;6.0759,-.5106,0;.868,-.4978,0;2.5978,-2.2532,0;4.3408,-.5059,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0791,-1.5158,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;6.9412,-3.0181,0;4.3446,1.5014,0;2.6052,1.5109,0;6.9438,-2.0181,0;2.5909,-4.7636,0;1.2928,-4.0131,0;3.8931,-4.0203,0;1.2958,-2.5086,0;3.8983,-2.5158,0;3.9012,-1.7541,0;5.2073,.4943,0;-.4338,1.2544,0;.8678,2.0138,0;5.2016,-2.5109,0;6.5088,-.2605,0;.8677,-.9978,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;6.4412,-3.0167,0;7.4412,-3.0194,0;6.9398,-3.5181,0;

Duplicates ChEBI191047

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191047.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191047.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191047.sdf

Formula	C₂₃H₁₈O₃
MW	342.39
InChIKey	HGDQXMRHMLHGOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
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	1
XLogP3	0
XLogP	5.59
logP	5.444
PSA	39.44
MR	104.814
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.79261
PM7_Total_Energy_ev	-3952.6957
PM7_Electronic_Energy_ev	-31345.22971
PM7_Dipole_Debye	5.51411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	353.96
PM7_COSMO_Volue_cubic_ang	411.83
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.0573107962469885
OPENEYE_Name	3-(4-methoxyphenyl)-6-methyl-4-phenyl-chromen-2-one
SMILES	c1ccc(cc1)c2c3cc(ccc3oc(=O)c2c4ccc(cc4)OC)C
Canonical_SMILES	COc1ccc(cc1)c1c(=O)oc2c(c1c1ccccc1)cc(cc2)C
InChI	1/C23H18O3/c1-15-8-13-20-19(14-15)21(16-6-4-3-5-7-16)22(23(24)26-20)17-9-11-18(25-2)12-10-17/h3-14H,1-2H3
InChI_3D	1S/C23H18O3/c1-15-8-13-20-19(14-15)21(16-6-4-3-5-7-16)22(23(24)26-20)17-9-11-18(25-2)12-10-17/h3-14H,1-2H3
AuxInfo	1/0/N:22,23,1,2,3,4,5,8,6,7,10,11,9,12,16,13,14,18,15,17,19,20,21,24,26,25/E:(4,5)(6,7)(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d6;s7;;d4s5;s6d7;s12;s8d12;s9d15;s10d11;s13s15;s14d19;s20;s16;;d21;s17s21;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;/rC:2.5923,-4.2636,0;1.7261,-3.7637,0;3.4611,-3.7685,0;1.7289,-2.7585,0;3.4639,-2.7633,0;4.3352,-1.5059,0;5.2067,-.0057,0;0,1.0057,0;.868,1.5138,0;5.2044,-2.0109,0;6.0759,-.5106,0;.868,-.4978,0;2.5978,-2.2532,0;4.3408,-.5059,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0791,-1.5158,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;6.9412,-3.0181,0;4.3446,1.5014,0;2.6052,1.5109,0;6.9438,-2.0181,0;2.5909,-4.7636,0;1.2928,-4.0131,0;3.8931,-4.0203,0;1.2958,-2.5086,0;3.8983,-2.5158,0;3.9012,-1.7541,0;5.2073,.4943,0;-.4338,1.2544,0;.8678,2.0138,0;5.2016,-2.5109,0;6.5088,-.2605,0;.8677,-.9978,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;6.4412,-3.0167,0;7.4412,-3.0194,0;6.9398,-3.5181,0;
Duplicates	ChEBI191047
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191047.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191047.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191047.sdf