CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196442 (2539235)

Formula C₂₁H₁₄O₃

MW 314.34

InChIKey ZVJVHHWIEPJSME-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.8326

PSA 50.44

MR 95.379

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.4727

PM7_Total_Energy_ev -3653.28421

PM7_Electronic_Energy_ev -26051.98408

PM7_Dipole_Debye 5.02446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 332.17

PM7_COSMO_Volue_cubic_ang 363.95

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 3.268431790646959

OPENEYE_Name 5-hydroxy-2,7-diphenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc3c(c(c2)O)c(=O)cc(o3)c4ccccc4

Canonical_SMILES Oc1cc(cc2c1c(=O)cc(o2)c1ccccc1)c1ccccc1

InChI 1/C21H14O3/c22-17-11-16(14-7-3-1-4-8-14)12-20-21(17)18(23)13-19(24-20)15-9-5-2-6-10-15/h1-13,22H

InChI_3D 1S/C21H14O3/c22-17-11-16(14-7-3-1-4-8-14)12-20-21(17)18(23)13-19(24-20)15-9-5-2-6-10-15/h1-13,22H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,19,13,15,14,18,21,20,17,16,24,22,23/E:(3,4)(5,6)(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11s12s13;d9s10;;s11d16;d12s16;;s15d19;s16s19;d21;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s24;/rC:-2.6116,2.5031,0;6.088,2.5025,0;-1.7485,3.0082,0;-2.6115,1.5031,0;6.0886,1.5025,0;5.2246,3.0071,0;-.8765,2.5082,0;-1.7395,1.0031,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-3.0453,2.7518,0;6.5216,2.7515,0;-1.7507,3.5082,0;-3.0441,1.2524,0;6.5213,1.2521,0;5.2265,3.507,0;-.4449,2.7608,0;-1.7394,.5031,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3004,-1.748,0;

Duplicates CHEMBL5196442

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196442.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196442.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196442.sdf

Formula	C₂₁H₁₄O₃
MW	314.34
InChIKey	ZVJVHHWIEPJSME-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.8326
PSA	50.44
MR	95.379
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.4727
PM7_Total_Energy_ev	-3653.28421
PM7_Electronic_Energy_ev	-26051.98408
PM7_Dipole_Debye	5.02446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	332.17
PM7_COSMO_Volue_cubic_ang	363.95
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	3.268431790646959
OPENEYE_Name	5-hydroxy-2,7-diphenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc3c(c(c2)O)c(=O)cc(o3)c4ccccc4
Canonical_SMILES	Oc1cc(cc2c1c(=O)cc(o2)c1ccccc1)c1ccccc1
InChI	1/C21H14O3/c22-17-11-16(14-7-3-1-4-8-14)12-20-21(17)18(23)13-19(24-20)15-9-5-2-6-10-15/h1-13,22H
InChI_3D	1S/C21H14O3/c22-17-11-16(14-7-3-1-4-8-14)12-20-21(17)18(23)13-19(24-20)15-9-5-2-6-10-15/h1-13,22H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,19,13,15,14,18,21,20,17,16,24,22,23/E:(3,4)(5,6)(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11s12s13;d9s10;;s11d16;d12s16;;s15d19;s16s19;d21;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s24;/rC:-2.6116,2.5031,0;6.088,2.5025,0;-1.7485,3.0082,0;-2.6115,1.5031,0;6.0886,1.5025,0;5.2246,3.0071,0;-.8765,2.5082,0;-1.7395,1.0031,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-3.0453,2.7518,0;6.5216,2.7515,0;-1.7507,3.5082,0;-3.0441,1.2524,0;6.5213,1.2521,0;5.2265,3.507,0;-.4449,2.7608,0;-1.7394,.5031,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3004,-1.748,0;
Duplicates	CHEMBL5196442
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196442.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196442.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196442.sdf