CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112165 (13314)

Formula C₁₈H₁₄O₄

MW 294.31

InChIKey CQXFYCAQUMOIAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.7304

PSA 59.67

MR 85.575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.02542

PM7_Total_Energy_ev -3579.29247

PM7_Electronic_Energy_ev -23681.93107

PM7_Dipole_Debye 4.33389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 319.24

PM7_COSMO_Volue_cubic_ang 342.52

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.8335

PM7_Electronigativity_ev 4.8335

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.8239722289375075

OPENEYE_Name 7-allyloxy-3-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCC=C)O

Canonical_SMILES C=CCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O

InChI 1/C18H14O4/c1-2-9-21-14-7-8-15-17(10-14)22-11-16(18(15)20)12-3-5-13(19)6-4-12/h2-8,10-11,19H,1,9H2

InChI_3D 1S/C18H14O4/c1-2-9-21-14-7-8-15-17(10-14)22-11-16(18(15)20)12-3-5-13(19)6-4-12/h2-8,10-11,19H,1,9H2

AuxInfo 1/0/N:16,17,1,2,4,5,6,3,18,7,13,8,11,12,9,14,10,15,21,19,22,20/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;d16;s17;d15;s10s13;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s18;s18;s21;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.4641,.9953,0;-2.5966,.4979,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-3.8963,.744,0;-3.4656,1.4953,0;-2.5951,-.0021,0;-1.9833,1.4328,0;-1.4807,.5682,0;7.3775,-1.7692,0;

Duplicates CHEMBL112165

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112165.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112165.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112165.sdf

Formula	C₁₈H₁₄O₄
MW	294.31
InChIKey	CQXFYCAQUMOIAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.7304
PSA	59.67
MR	85.575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.02542
PM7_Total_Energy_ev	-3579.29247
PM7_Electronic_Energy_ev	-23681.93107
PM7_Dipole_Debye	4.33389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	319.24
PM7_COSMO_Volue_cubic_ang	342.52
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.8335
PM7_Electronigativity_ev	4.8335
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.8239722289375075
OPENEYE_Name	7-allyloxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCC=C)O
Canonical_SMILES	C=CCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O
InChI	1/C18H14O4/c1-2-9-21-14-7-8-15-17(10-14)22-11-16(18(15)20)12-3-5-13(19)6-4-12/h2-8,10-11,19H,1,9H2
InChI_3D	1S/C18H14O4/c1-2-9-21-14-7-8-15-17(10-14)22-11-16(18(15)20)12-3-5-13(19)6-4-12/h2-8,10-11,19H,1,9H2
AuxInfo	1/0/N:16,17,1,2,4,5,6,3,18,7,13,8,11,12,9,14,10,15,21,19,22,20/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;d16;s17;d15;s10s13;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s18;s18;s21;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.4641,.9953,0;-2.5966,.4979,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-3.8963,.744,0;-3.4656,1.4953,0;-2.5951,-.0021,0;-1.9833,1.4328,0;-1.4807,.5682,0;7.3775,-1.7692,0;
Duplicates	CHEMBL112165
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112165.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112165.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112165.sdf