CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112192 (13351)

Formula C₂₃H₁₈O₄

MW 358.39

InChIKey NNUPYSBSBBSLHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

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 4.79

logP 4.5427

PSA 55.76

MR 104.739

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.41114

PM7_Total_Energy_ev -4247.1952

PM7_Electronic_Energy_ev -34383.74638

PM7_Dipole_Debye 6.02272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 349.4

PM7_COSMO_Volue_cubic_ang 420.36

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 3.06440742147923

OPENEYE_Name 10-[(3-hydroxy-2,4-dimethoxy-phenyl)methylene]anthracen-9-one

SMILES c1ccc2c(c1)C(=Cc3ccc(c(c3OC)O)OC)c4ccccc4C2=O

Canonical_SMILES COc1c(ccc(c1O)OC)C=C1c2ccccc2C(=O)c2c1cccc2

InChI 1/C23H18O4/c1-26-20-12-11-14(23(27-2)22(20)25)13-19-15-7-3-5-9-17(15)21(24)18-10-6-4-8-16(18)19/h3-13,25H,1-2H3

InChI_3D 1S/C23H18O4/c1-26-20-12-11-14(23(27-2)22(20)25)13-19-15-7-3-5-9-17(15)21(24)18-10-6-4-8-16(18)19/h3-13,25H,1-2H3

AuxInfo 1/0/N:22,23,1,2,3,4,5,6,7,8,9,10,21,15,11,12,13,14,19,16,20,18,17,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;d5;d6;d7s11;d8s12;s9;s10;d15;d16s17;s11s12;s13s14;s15d19;;;d20;s18;s16s22;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s22;s23;s23;s23;s25;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;.2195,-2.6229,0;-.6492,-3.1183,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.0858,-3.1225,0;-.6516,-4.1235,0;1.0833,-4.1277,0;.2146,-4.6333,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6021,-2.2489,0;-2.1772,-5.9904,0;2.8154,-4.1267,0;2.5985,2.5123,0;.2122,-5.6333,0;-2.1719,-4.9904,0;1.9496,-4.6272,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;.2207,-2.1229,0;-1.0813,-2.8666,0;3.0349,-2.4993,0;-1.6772,-5.993,0;-2.6772,-5.9877,0;-2.1799,-6.4903,0;3.0656,-4.5596,0;2.5652,-3.6938,0;3.2483,-3.8765,0;-.2214,-5.8822,0;

Duplicates CHEMBL112192

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112192.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112192.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112192.sdf

Formula	C₂₃H₁₈O₄
MW	358.39
InChIKey	NNUPYSBSBBSLHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
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	4.79
logP	4.5427
PSA	55.76
MR	104.739
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.41114
PM7_Total_Energy_ev	-4247.1952
PM7_Electronic_Energy_ev	-34383.74638
PM7_Dipole_Debye	6.02272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	349.4
PM7_COSMO_Volue_cubic_ang	420.36
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	3.06440742147923
OPENEYE_Name	10-[(3-hydroxy-2,4-dimethoxy-phenyl)methylene]anthracen-9-one
SMILES	c1ccc2c(c1)C(=Cc3ccc(c(c3OC)O)OC)c4ccccc4C2=O
Canonical_SMILES	COc1c(ccc(c1O)OC)C=C1c2ccccc2C(=O)c2c1cccc2
InChI	1/C23H18O4/c1-26-20-12-11-14(23(27-2)22(20)25)13-19-15-7-3-5-9-17(15)21(24)18-10-6-4-8-16(18)19/h3-13,25H,1-2H3
InChI_3D	1S/C23H18O4/c1-26-20-12-11-14(23(27-2)22(20)25)13-19-15-7-3-5-9-17(15)21(24)18-10-6-4-8-16(18)19/h3-13,25H,1-2H3
AuxInfo	1/0/N:22,23,1,2,3,4,5,6,7,8,9,10,21,15,11,12,13,14,19,16,20,18,17,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;d5;d6;d7s11;d8s12;s9;s10;d15;d16s17;s11s12;s13s14;s15d19;;;d20;s18;s16s22;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s22;s23;s23;s23;s25;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;.2195,-2.6229,0;-.6492,-3.1183,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.0858,-3.1225,0;-.6516,-4.1235,0;1.0833,-4.1277,0;.2146,-4.6333,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6021,-2.2489,0;-2.1772,-5.9904,0;2.8154,-4.1267,0;2.5985,2.5123,0;.2122,-5.6333,0;-2.1719,-4.9904,0;1.9496,-4.6272,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;.2207,-2.1229,0;-1.0813,-2.8666,0;3.0349,-2.4993,0;-1.6772,-5.993,0;-2.6772,-5.9877,0;-2.1799,-6.4903,0;3.0656,-4.5596,0;2.5652,-3.6938,0;3.2483,-3.8765,0;-.2214,-5.8822,0;
Duplicates	CHEMBL112192
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112192.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112192.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112192.sdf