CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194716 (2537349)

Formula C₁₇H₁₄O₂

MW 250.3

InChIKey RLOCYFFTXGLYGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.6047

PSA 37.3

MR 75.9305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.8305

PM7_Total_Energy_ev -2867.18755

PM7_Electronic_Energy_ev -18825.6757

PM7_Dipole_Debye 4.63359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 276.91

PM7_COSMO_Volue_cubic_ang 304.1

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 8.844

PM7_Global_Hardness_ev 4.422

PM7_Global_Softness_ev 0.2261420171867933

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -1.1055

PM7_Electrophilicity_ev 2.885877883310719

OPENEYE_Name (2~{E})-2-benzylidene-6-hydroxy-tetralin-1-one

SMILES c1ccc(cc1)C=C2C(=O)c3ccc(cc3CC2)O

Canonical_SMILES Oc1ccc2c(c1)CC/C(=Cc1ccccc1)/C2=O

InChI 1/C17H14O2/c18-15-8-9-16-13(11-15)6-7-14(17(16)19)10-12-4-2-1-3-5-12/h1-5,8-11,18H,6-7H2

InChI_3D 1S/C17H14O2/c18-15-8-9-16-13(11-15)6-7-14(17(16)19)10-12-4-2-1-3-5-12/h1-5,8-11,18H,6-7H2/b14-10+

AuxInfo 1/0/N:1,2,3,5,6,16,17,7,4,15,8,10,11,14,12,9,13,19,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;s9;s13;s10w14;s11;s14s16;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s19;/rC:7.5976,1.3819,0;6.7331,1.8845,0;7.6004,.3819,0;.8679,-.4978,0;5.8625,1.382,0;6.7298,-.1206,0;;.8679,1.5135,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;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;-.8675,1.5032,0;8.0306,1.6319,0;6.7338,2.3845,0;8.0337,.1325,0;.8677,-.9978,0;5.4302,1.6334,0;6.7312,-.6206,0;-.4327,-.2506,0;.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;-1.2998,1.2519,0;

Duplicates CHEMBL5194716

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194716.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194716.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194716.sdf

Formula	C₁₇H₁₄O₂
MW	250.3
InChIKey	RLOCYFFTXGLYGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.6047
PSA	37.3
MR	75.9305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.8305
PM7_Total_Energy_ev	-2867.18755
PM7_Electronic_Energy_ev	-18825.6757
PM7_Dipole_Debye	4.63359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	276.91
PM7_COSMO_Volue_cubic_ang	304.1
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	8.844
PM7_Global_Hardness_ev	4.422
PM7_Global_Softness_ev	0.2261420171867933
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-1.1055
PM7_Electrophilicity_ev	2.885877883310719
OPENEYE_Name	(2~{E})-2-benzylidene-6-hydroxy-tetralin-1-one
SMILES	c1ccc(cc1)C=C2C(=O)c3ccc(cc3CC2)O
Canonical_SMILES	Oc1ccc2c(c1)CC/C(=Cc1ccccc1)/C2=O
InChI	1/C17H14O2/c18-15-8-9-16-13(11-15)6-7-14(17(16)19)10-12-4-2-1-3-5-12/h1-5,8-11,18H,6-7H2
InChI_3D	1S/C17H14O2/c18-15-8-9-16-13(11-15)6-7-14(17(16)19)10-12-4-2-1-3-5-12/h1-5,8-11,18H,6-7H2/b14-10+
AuxInfo	1/0/N:1,2,3,5,6,16,17,7,4,15,8,10,11,14,12,9,13,19,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;s9;s13;s10w14;s11;s14s16;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s19;/rC:7.5976,1.3819,0;6.7331,1.8845,0;7.6004,.3819,0;.8679,-.4978,0;5.8625,1.382,0;6.7298,-.1206,0;;.8679,1.5135,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;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;-.8675,1.5032,0;8.0306,1.6319,0;6.7338,2.3845,0;8.0337,.1325,0;.8677,-.9978,0;5.4302,1.6334,0;6.7312,-.6206,0;-.4327,-.2506,0;.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;-1.2998,1.2519,0;
Duplicates	CHEMBL5194716
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194716.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194716.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194716.sdf