CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103307 (3414)

Formula C₁₅H₁₁NO₂

MW 237.26

InChIKey PLAOAGFXNCEZMZ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.0229

PSA 49.33

MR 74.1617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.99905

PM7_Total_Energy_ev -2767.03394

PM7_Electronic_Energy_ev -17374.65577

PM7_Dipole_Debye 3.04177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 256.65

PM7_COSMO_Volue_cubic_ang 278.66

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -4.9235

PM7_Electronigativity_ev 4.9235

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 2.99085160394818

OPENEYE_Name (3~{E})-3-[(4-hydroxyphenyl)methylene]indolin-2-one

SMILES c1ccc2c(c1)C(=Cc3ccc(cc3)O)C(=O)N2

Canonical_SMILES Oc1ccc(cc1)/C=C1/C(=O)Nc2c1cccc2

InChI 1/C15H11NO2/c17-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)16-15(13)18/h1-9,17H,(H,16,18)/f/h16H

InChI_3D 1S/C15H11NO2/c17-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)16-15(13)18/h1-9,17H,(H,16,18)/b13-9+

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,15,10,12,9,13,11,14,16,18,17/E:(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s13;s10w13;s11s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;/rC:;0,1.0058,0;.868,-.4978,0;5.0207,-2.5795,0;5.3815,-.8824,0;.868,1.5138,0;6.004,-2.7885,0;6.3648,-1.0915,0;1.736,-.0012,0;4.7145,-1.6275,0;1.736,1.0058,0;6.681,-2.0456,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2858,.5024,0;7.6591,-2.2535,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6856,-2.9506,0;5.2264,-.4071,0;.868,2.0138,0;6.157,-3.2645,0;6.6982,-.7189,0;2.6682,-1.6351,0;2.8483,1.7924,0;7.8136,-2.7291,0;

Duplicates CHEMBL103307;CHEMBL313578;CHEMBL5204821

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103307.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103307.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103307.sdf

Formula	C₁₅H₁₁NO₂
MW	237.26
InChIKey	PLAOAGFXNCEZMZ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.0229
PSA	49.33
MR	74.1617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.99905
PM7_Total_Energy_ev	-2767.03394
PM7_Electronic_Energy_ev	-17374.65577
PM7_Dipole_Debye	3.04177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	256.65
PM7_COSMO_Volue_cubic_ang	278.66
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-4.9235
PM7_Electronigativity_ev	4.9235
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	2.99085160394818
OPENEYE_Name	(3~{E})-3-[(4-hydroxyphenyl)methylene]indolin-2-one
SMILES	c1ccc2c(c1)C(=Cc3ccc(cc3)O)C(=O)N2
Canonical_SMILES	Oc1ccc(cc1)/C=C1/C(=O)Nc2c1cccc2
InChI	1/C15H11NO2/c17-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)16-15(13)18/h1-9,17H,(H,16,18)/f/h16H
InChI_3D	1S/C15H11NO2/c17-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)16-15(13)18/h1-9,17H,(H,16,18)/b13-9+
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,15,10,12,9,13,11,14,16,18,17/E:(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s13;s10w13;s11s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;/rC:;0,1.0058,0;.868,-.4978,0;5.0207,-2.5795,0;5.3815,-.8824,0;.868,1.5138,0;6.004,-2.7885,0;6.3648,-1.0915,0;1.736,-.0012,0;4.7145,-1.6275,0;1.736,1.0058,0;6.681,-2.0456,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2858,.5024,0;7.6591,-2.2535,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6856,-2.9506,0;5.2264,-.4071,0;.868,2.0138,0;6.157,-3.2645,0;6.6982,-.7189,0;2.6682,-1.6351,0;2.8483,1.7924,0;7.8136,-2.7291,0;
Duplicates	CHEMBL103307;CHEMBL313578;CHEMBL5204821
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103307.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103307.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103307.sdf