CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104916 (5110)

Formula C₁₇H₁₄O₂

MW 250.3

InChIKey CLFNHKWJZKXJQU-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 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.5176

PSA 26.3

MR 75.5925

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.73433

PM7_Total_Energy_ev -2866.34393

PM7_Electronic_Energy_ev -19211.49055

PM7_Dipole_Debye 2.72671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.563

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 279.42

PM7_COSMO_Volue_cubic_ang 307.24

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 9.563

PM7_Energy_Gap_ev 8.834

PM7_Global_Hardness_ev 4.417

PM7_Global_Softness_ev 0.22639800769753227

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -1.10425

PM7_Electrophilicity_ev 2.997658591804392

OPENEYE_Name (2~{E})-2-[(2-methoxyphenyl)methylene]indan-1-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccccc3OC)C2

Canonical_SMILES COc1ccccc1/C=C/1Cc2c(C1=O)cccc2

InChI 1/C17H14O2/c1-19-16-9-5-3-7-13(16)11-14-10-12-6-2-4-8-15(12)17(14)18/h2-9,11H,10H2,1H3

InChI_3D 1S/C17H14O2/c1-19-16-9-5-3-7-13(16)11-14-10-12-6-2-4-8-15(12)17(14)18/h2-9,11H,10H2,1H3/b14-11+

AuxInfo 1/0/N:17,3,2,1,4,7,6,5,8,16,15,11,10,14,9,12,13,18,19/rA:33nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11s14;;d13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s17;/rC:;4.7808,-2.0989,0;0,1.0058,0;5.7808,-2.1047,0;.868,-.4979,0;4.2807,-1.2328,0;.868,1.5137,0;6.2859,-1.2356,0;1.736,-.0013,0;4.7858,-.3637,0;1.736,1.0058,0;5.791,-.3607,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;7.2935,.501,0;3.0028,-1.2637,0;6.2935,.5039,0;-.4327,-.2506,0;4.5295,-2.5311,0;-.4337,1.2545,0;6.0289,-2.5387,0;.8677,-.9979,0;3.7807,-1.2321,0;.868,2.0137,0;6.7859,-1.2385,0;4.5358,.9353,0;2.4905,1.7736,0;3.1268,1.5668,0;7.292,.001,0;7.7935,.4995,0;7.2949,1.001,0;

Duplicates CHEMBL104916

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104916.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104916.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104916.sdf

Formula	C₁₇H₁₄O₂
MW	250.3
InChIKey	CLFNHKWJZKXJQU-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	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.5176
PSA	26.3
MR	75.5925
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.73433
PM7_Total_Energy_ev	-2866.34393
PM7_Electronic_Energy_ev	-19211.49055
PM7_Dipole_Debye	2.72671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.563
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	279.42
PM7_COSMO_Volue_cubic_ang	307.24
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	9.563
PM7_Energy_Gap_ev	8.834
PM7_Global_Hardness_ev	4.417
PM7_Global_Softness_ev	0.22639800769753227
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-1.10425
PM7_Electrophilicity_ev	2.997658591804392
OPENEYE_Name	(2~{E})-2-[(2-methoxyphenyl)methylene]indan-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccccc3OC)C2
Canonical_SMILES	COc1ccccc1/C=C/1Cc2c(C1=O)cccc2
InChI	1/C17H14O2/c1-19-16-9-5-3-7-13(16)11-14-10-12-6-2-4-8-15(12)17(14)18/h2-9,11H,10H2,1H3
InChI_3D	1S/C17H14O2/c1-19-16-9-5-3-7-13(16)11-14-10-12-6-2-4-8-15(12)17(14)18/h2-9,11H,10H2,1H3/b14-11+
AuxInfo	1/0/N:17,3,2,1,4,7,6,5,8,16,15,11,10,14,9,12,13,18,19/rA:33nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11s14;;d13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s17;/rC:;4.7808,-2.0989,0;0,1.0058,0;5.7808,-2.1047,0;.868,-.4979,0;4.2807,-1.2328,0;.868,1.5137,0;6.2859,-1.2356,0;1.736,-.0013,0;4.7858,-.3637,0;1.736,1.0058,0;5.791,-.3607,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;7.2935,.501,0;3.0028,-1.2637,0;6.2935,.5039,0;-.4327,-.2506,0;4.5295,-2.5311,0;-.4337,1.2545,0;6.0289,-2.5387,0;.8677,-.9979,0;3.7807,-1.2321,0;.868,2.0137,0;6.7859,-1.2385,0;4.5358,.9353,0;2.4905,1.7736,0;3.1268,1.5668,0;7.292,.001,0;7.7935,.4995,0;7.2949,1.001,0;
Duplicates	CHEMBL104916
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104916.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104916.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104916.sdf