CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104813 (5010)

Formula C₂₀H₁₆N₂O₄

MW 348.36

InChIKey FCIIDEHWDIRWHN-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.5158

PSA 80.56

MR 102.348

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.19809

PM7_Total_Energy_ev -4225.24856

PM7_Electronic_Energy_ev -31197.27956

PM7_Dipole_Debye 3.15356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.301

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 359.65

PM7_COSMO_Volue_cubic_ang 393.25

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 8.301

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 2.9894477319587627

OPENEYE_Name (3~{Z})-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-2-oxo-indoline-5-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)C(=Cc3cn(c4c3cc(cc4)OC)C)C(=O)N2

Canonical_SMILES COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)C(=O)O)cn2C

InChI 1/C20H16N2O4/c1-22-10-12(14-9-13(26-2)4-6-18(14)22)8-16-15-7-11(20(24)25)3-5-17(15)21-19(16)23/h3-10H,1-2H3,(H,21,23)(H,24,25)/f/h21,24H

InChI_3D 1S/C20H16N2O4/c1-22-10-12(14-9-13(26-2)4-6-18(14)22)8-16-15-7-11(20(24)25)3-5-17(15)21-19(16)23/h3-10H,1-2H3,(H,21,23)(H,24,25)/b16-8-

AuxInfo 1/1/N:19,20,1,4,3,2,6,17,5,7,10,11,14,8,9,15,13,12,16,18,22,21,23,24,25,26/E:(24,25)/F:19,20,1,4,3,2,6,17,5,7,10,11,14,8,9,15,13,12,16,18,22,21,23,25,24,26/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;s1d6;d7s8;s2d8;s3d9;s4d5;s9;s15;s11w15;s10;;;s7s12s19;s13s16;d16;d18;s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s22;s25;/rC:0,1.0058,0;6.7215,-3.2526,0;.868,1.5138,0;6.3069,-4.1689,0;4.7209,-3.4627,0;.868,-.4978,0;5.463,-.9536,0;5.1241,-2.5476,0;1.736,-.0012,0;;4.7145,-1.6275,0;6.1256,-2.4424,0;1.736,1.0058,0;5.3066,-4.2739,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;7.2486,-1.0507,0;5.485,-5.9968,0;6.335,-1.4573,0;2.6938,1.3169,0;4.2858,.5024,0;-1.732,-.0025,0;-.8639,-1.5013,0;4.8985,-5.1869,0;-.4337,1.2545,0;7.2188,-3.2004,0;.868,2.0138,0;6.5996,-4.5743,0;4.2237,-3.5151,0;.8677,-.9978,0;5.4108,-.4564,0;2.6682,-1.6351,0;7.0453,-.5939,0;7.4519,-1.5075,0;7.7054,-.8474,0;5.89,-5.7035,0;5.08,-6.29,0;5.7783,-6.4017,0;2.8483,1.7924,0;-1.2965,-1.7519,0;

Duplicates CHEMBL104813

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104813.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104813.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104813.sdf

Formula	C₂₀H₁₆N₂O₄
MW	348.36
InChIKey	FCIIDEHWDIRWHN-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.5158
PSA	80.56
MR	102.348
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.19809
PM7_Total_Energy_ev	-4225.24856
PM7_Electronic_Energy_ev	-31197.27956
PM7_Dipole_Debye	3.15356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.301
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	359.65
PM7_COSMO_Volue_cubic_ang	393.25
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	8.301
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	2.9894477319587627
OPENEYE_Name	(3~{Z})-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-2-oxo-indoline-5-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)C(=Cc3cn(c4c3cc(cc4)OC)C)C(=O)N2
Canonical_SMILES	COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)C(=O)O)cn2C
InChI	1/C20H16N2O4/c1-22-10-12(14-9-13(26-2)4-6-18(14)22)8-16-15-7-11(20(24)25)3-5-17(15)21-19(16)23/h3-10H,1-2H3,(H,21,23)(H,24,25)/f/h21,24H
InChI_3D	1S/C20H16N2O4/c1-22-10-12(14-9-13(26-2)4-6-18(14)22)8-16-15-7-11(20(24)25)3-5-17(15)21-19(16)23/h3-10H,1-2H3,(H,21,23)(H,24,25)/b16-8-
AuxInfo	1/1/N:19,20,1,4,3,2,6,17,5,7,10,11,14,8,9,15,13,12,16,18,22,21,23,24,25,26/E:(24,25)/F:19,20,1,4,3,2,6,17,5,7,10,11,14,8,9,15,13,12,16,18,22,21,23,25,24,26/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;s1d6;d7s8;s2d8;s3d9;s4d5;s9;s15;s11w15;s10;;;s7s12s19;s13s16;d16;d18;s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s22;s25;/rC:0,1.0058,0;6.7215,-3.2526,0;.868,1.5138,0;6.3069,-4.1689,0;4.7209,-3.4627,0;.868,-.4978,0;5.463,-.9536,0;5.1241,-2.5476,0;1.736,-.0012,0;;4.7145,-1.6275,0;6.1256,-2.4424,0;1.736,1.0058,0;5.3066,-4.2739,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;7.2486,-1.0507,0;5.485,-5.9968,0;6.335,-1.4573,0;2.6938,1.3169,0;4.2858,.5024,0;-1.732,-.0025,0;-.8639,-1.5013,0;4.8985,-5.1869,0;-.4337,1.2545,0;7.2188,-3.2004,0;.868,2.0138,0;6.5996,-4.5743,0;4.2237,-3.5151,0;.8677,-.9978,0;5.4108,-.4564,0;2.6682,-1.6351,0;7.0453,-.5939,0;7.4519,-1.5075,0;7.7054,-.8474,0;5.89,-5.7035,0;5.08,-6.29,0;5.7783,-6.4017,0;2.8483,1.7924,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL104813
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104813.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104813.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104813.sdf