CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103788 (3898)

Formula C₁₇H₁₅FN₂O

MW 282.32

InChIKey LOKIDPYAWKSLHG-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.5224

PSA 32.34

MR 86.3037

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.693

PM7_Total_Energy_ev -3423.09167

PM7_Electronic_Energy_ev -22829.35392

PM7_Dipole_Debye 5.36788

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.124

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 302.91

PM7_COSMO_Volue_cubic_ang 334.88

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.124

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 2.69689640620746

OPENEYE_Name (3~{E})-3-[[4-(dimethylamino)phenyl]methylene]-6-fluoro-indolin-2-one

SMILES c1cc(cc2c1C(=Cc3ccc(cc3)N(C)C)C(=O)N2)F

Canonical_SMILES Fc1ccc2c(c1)NC(=O)/C/2=C/c1ccc(cc1)N(C)C

InChI 1/C17H15FN2O/c1-20(2)13-6-3-11(4-7-13)9-15-14-8-5-12(18)10-16(14)19-17(15)21/h3-10H,1-2H3,(H,19,21)/f/h19H

InChI_3D 1S/C17H15FN2O/c1-20(2)13-6-3-11(4-7-13)9-15-14-8-5-12(18)10-16(14)19-17(15)21/h3-10H,1-2H3,(H,19,21)/b15-9+

AuxInfo 1/1/N:16,17,2,3,6,4,5,1,15,7,9,12,11,8,13,10,14,21,18,19,20/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s7d8;s4d5;s6d7;s8;s13;s9w13;;;s10s14;s11s16s17;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s17;s18;/rC:.868,-.4978,0;4.2871,-2.4235,0;4.6479,-.7265,0;5.2704,-2.6326,0;5.6312,-.9355,0;;.868,1.5138,0;1.736,-.0012,0;3.9809,-1.4715,0;1.736,1.0058,0;5.9474,-1.8896,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2345,-3.0486,0;7.5947,-1.3545,0;2.6938,1.3169,0;6.9255,-2.0976,0;4.2858,.5024,0;-.8675,1.5032,0;.8677,-.9978,0;3.952,-2.7946,0;4.4928,-.2511,0;5.4234,-3.1086,0;5.9646,-.563,0;-.4327,-.2506,0;.868,2.0138,0;2.6682,-1.6351,0;6.7589,-3.2031,0;7.71,-2.8942,0;7.389,-3.5242,0;7.9662,-1.689,0;7.2231,-1.0199,0;7.9292,-.9829,0;2.8483,1.7924,0;

Duplicates CHEMBL103788;CHEMBL329367

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103788.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103788.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103788.sdf

Formula	C₁₇H₁₅FN₂O
MW	282.32
InChIKey	LOKIDPYAWKSLHG-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.5224
PSA	32.34
MR	86.3037
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.693
PM7_Total_Energy_ev	-3423.09167
PM7_Electronic_Energy_ev	-22829.35392
PM7_Dipole_Debye	5.36788
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.124
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	302.91
PM7_COSMO_Volue_cubic_ang	334.88
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.124
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	2.69689640620746
OPENEYE_Name	(3~{E})-3-[[4-(dimethylamino)phenyl]methylene]-6-fluoro-indolin-2-one
SMILES	c1cc(cc2c1C(=Cc3ccc(cc3)N(C)C)C(=O)N2)F
Canonical_SMILES	Fc1ccc2c(c1)NC(=O)/C/2=C/c1ccc(cc1)N(C)C
InChI	1/C17H15FN2O/c1-20(2)13-6-3-11(4-7-13)9-15-14-8-5-12(18)10-16(14)19-17(15)21/h3-10H,1-2H3,(H,19,21)/f/h19H
InChI_3D	1S/C17H15FN2O/c1-20(2)13-6-3-11(4-7-13)9-15-14-8-5-12(18)10-16(14)19-17(15)21/h3-10H,1-2H3,(H,19,21)/b15-9+
AuxInfo	1/1/N:16,17,2,3,6,4,5,1,15,7,9,12,11,8,13,10,14,21,18,19,20/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s7d8;s4d5;s6d7;s8;s13;s9w13;;;s10s14;s11s16s17;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s17;s18;/rC:.868,-.4978,0;4.2871,-2.4235,0;4.6479,-.7265,0;5.2704,-2.6326,0;5.6312,-.9355,0;;.868,1.5138,0;1.736,-.0012,0;3.9809,-1.4715,0;1.736,1.0058,0;5.9474,-1.8896,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2345,-3.0486,0;7.5947,-1.3545,0;2.6938,1.3169,0;6.9255,-2.0976,0;4.2858,.5024,0;-.8675,1.5032,0;.8677,-.9978,0;3.952,-2.7946,0;4.4928,-.2511,0;5.4234,-3.1086,0;5.9646,-.563,0;-.4327,-.2506,0;.868,2.0138,0;2.6682,-1.6351,0;6.7589,-3.2031,0;7.71,-2.8942,0;7.389,-3.5242,0;7.9662,-1.689,0;7.2231,-1.0199,0;7.9292,-.9829,0;2.8483,1.7924,0;
Duplicates	CHEMBL103788;CHEMBL329367
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103788.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103788.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103788.sdf