CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191940 (2534290)

Formula C₁₇H₁₄O₃

MW 266.3

InChIKey QEJYQILIDRJKSH-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 -65.58684

PM7_Total_Energy_ev -3162.38909

PM7_Electronic_Energy_ev -21256.41295

PM7_Dipole_Debye 3.54401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 282.63

PM7_COSMO_Volue_cubic_ang 314.9

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 2.8878443928529447

OPENEYE_Name (2~{E})-5-hydroxy-2-[(2-hydroxyphenyl)methylene]tetralin-1-one

SMILES c1ccc(c(c1)C=C2C(=O)c3cccc(c3CC2)O)O

Canonical_SMILES Oc1ccccc1/C=C/1CCc2c(C1=O)cccc2O

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

InChI_3D 1S/C17H14O3/c18-15-6-2-1-4-11(15)10-12-8-9-13-14(17(12)20)5-3-7-16(13)19/h1-7,10,18-19H,8-9H2/b12-10+

AuxInfo 1/0/N:1,2,3,5,4,6,7,17,16,15,9,14,10,8,11,12,13,19,20,18/rA:34nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d8;d6s9;d7s10;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;s20;/rC:6.7197,1.8821,0;7.5886,1.387,0;;.8679,-.4978,0;5.8536,1.3821,0;7.5914,.3818,0;0,1.0057,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;6.7254,-.1283,0;.8679,1.5135,0;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;6.7282,-1.1283,0;.8679,2.5135,0;6.7182,2.3821,0;8.0205,1.6389,0;-.4327,-.2506,0;.8677,-.9978,0;5.4202,1.6315,0;8.0259,.1343,0;-.4337,1.2544,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;7.1619,-1.3771,0;.4349,2.7635,0;

Duplicates CHEMBL5191940

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191940.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191940.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191940.sdf

Formula	C₁₇H₁₄O₃
MW	266.3
InChIKey	QEJYQILIDRJKSH-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	-65.58684
PM7_Total_Energy_ev	-3162.38909
PM7_Electronic_Energy_ev	-21256.41295
PM7_Dipole_Debye	3.54401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	282.63
PM7_COSMO_Volue_cubic_ang	314.9
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	2.8878443928529447
OPENEYE_Name	(2~{E})-5-hydroxy-2-[(2-hydroxyphenyl)methylene]tetralin-1-one
SMILES	c1ccc(c(c1)C=C2C(=O)c3cccc(c3CC2)O)O
Canonical_SMILES	Oc1ccccc1/C=C/1CCc2c(C1=O)cccc2O
InChI	1/C17H14O3/c18-15-6-2-1-4-11(15)10-12-8-9-13-14(17(12)20)5-3-7-16(13)19/h1-7,10,18-19H,8-9H2
InChI_3D	1S/C17H14O3/c18-15-6-2-1-4-11(15)10-12-8-9-13-14(17(12)20)5-3-7-16(13)19/h1-7,10,18-19H,8-9H2/b12-10+
AuxInfo	1/0/N:1,2,3,5,4,6,7,17,16,15,9,14,10,8,11,12,13,19,20,18/rA:34nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d8;d6s9;d7s10;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;s20;/rC:6.7197,1.8821,0;7.5886,1.387,0;;.8679,-.4978,0;5.8536,1.3821,0;7.5914,.3818,0;0,1.0057,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;6.7254,-.1283,0;.8679,1.5135,0;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;6.7282,-1.1283,0;.8679,2.5135,0;6.7182,2.3821,0;8.0205,1.6389,0;-.4327,-.2506,0;.8677,-.9978,0;5.4202,1.6315,0;8.0259,.1343,0;-.4337,1.2544,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;7.1619,-1.3771,0;.4349,2.7635,0;
Duplicates	CHEMBL5191940
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191940.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191940.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191940.sdf