CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194043 (2536611)

Formula C₁₇H₁₄O₃

MW 266.3

InChIKey VGSVUZVXXAPRPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 3.3103

PSA 57.53

MR 77.9535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.40644

PM7_Total_Energy_ev -3162.61599

PM7_Electronic_Energy_ev -20752.54347

PM7_Dipole_Debye 4.91006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 286.43

PM7_COSMO_Volue_cubic_ang 315.81

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 2.895321452952554

OPENEYE_Name (2~{E})-6-hydroxy-2-[(3-hydroxyphenyl)methylene]tetralin-1-one

SMILES c1cc(cc(c1)O)C=C2C(=O)c3ccc(cc3CC2)O

Canonical_SMILES Oc1ccc2c(c1)CC/C(=Cc1cccc(c1)O)/C2=O

InChI 1/C17H14O3/c18-14-3-1-2-11(9-14)8-13-5-4-12-10-15(19)6-7-16(12)17(13)20/h1-3,6-10,18-19H,4-5H2

InChI_3D 1S/C17H14O3/c18-14-3-1-2-11(9-14)8-13-5-4-12-10-15(19)6-7-16(12)17(13)20/h1-3,6-10,18-19H,4-5H2/b13-8+

AuxInfo 1/0/N:1,3,4,16,17,5,2,15,6,7,9,10,14,11,12,8,13,19,20,18/rA:34nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;s7d8;d4s6;s5d7;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;s20;/rC:7.5914,.3742,0;.8679,-.4978,0;6.7231,-.1219,0;7.593,1.3794,0;;5.858,1.3821,0;.8679,1.5135,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;6.7263,1.8885,0;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;6.7279,2.8885,0;-.8675,1.5032,0;8.0237,.1229,0;.8677,-.9978,0;6.7223,-.6219,0;8.0271,1.6274,0;-.4327,-.2506,0;5.4246,1.6315,0;.8679,2.0135,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;7.1613,3.1378,0;-1.2998,1.2519,0;

Duplicates CHEMBL5194043

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194043.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194043.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194043.sdf

Formula	C₁₇H₁₄O₃
MW	266.3
InChIKey	VGSVUZVXXAPRPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	3.3103
PSA	57.53
MR	77.9535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.40644
PM7_Total_Energy_ev	-3162.61599
PM7_Electronic_Energy_ev	-20752.54347
PM7_Dipole_Debye	4.91006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	286.43
PM7_COSMO_Volue_cubic_ang	315.81
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	2.895321452952554
OPENEYE_Name	(2~{E})-6-hydroxy-2-[(3-hydroxyphenyl)methylene]tetralin-1-one
SMILES	c1cc(cc(c1)O)C=C2C(=O)c3ccc(cc3CC2)O
Canonical_SMILES	Oc1ccc2c(c1)CC/C(=Cc1cccc(c1)O)/C2=O
InChI	1/C17H14O3/c18-14-3-1-2-11(9-14)8-13-5-4-12-10-15(19)6-7-16(12)17(13)20/h1-3,6-10,18-19H,4-5H2
InChI_3D	1S/C17H14O3/c18-14-3-1-2-11(9-14)8-13-5-4-12-10-15(19)6-7-16(12)17(13)20/h1-3,6-10,18-19H,4-5H2/b13-8+
AuxInfo	1/0/N:1,3,4,16,17,5,2,15,6,7,9,10,14,11,12,8,13,19,20,18/rA:34nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;s7d8;d4s6;s5d7;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;s20;/rC:7.5914,.3742,0;.8679,-.4978,0;6.7231,-.1219,0;7.593,1.3794,0;;5.858,1.3821,0;.8679,1.5135,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;6.7263,1.8885,0;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;6.7279,2.8885,0;-.8675,1.5032,0;8.0237,.1229,0;.8677,-.9978,0;6.7223,-.6219,0;8.0271,1.6274,0;-.4327,-.2506,0;5.4246,1.6315,0;.8679,2.0135,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;7.1613,3.1378,0;-1.2998,1.2519,0;
Duplicates	CHEMBL5194043
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194043.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194043.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194043.sdf