CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104062 (4192)

Formula C₂₂H₁₆N₂O₃S

MW 388.44

InChIKey HMLSVNDPXFOHDK-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.6412

PSA 103.51

MR 114.203

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.66373

PM7_Total_Energy_ev -4352.49676

PM7_Electronic_Energy_ev -32732.17461

PM7_Dipole_Debye 5.2689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 396.61

PM7_COSMO_Volue_cubic_ang 439.46

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 3.2986331432691047

OPENEYE_Name ~{N}-[4-[(~{Z})-[2-oxo-5-(thiophene-2-carbonyl)indolin-3-ylidene]methyl]phenyl]acetamide

SMILES c1cc(sc1)C(=O)c2ccc3c(c2)C(=Cc4ccc(cc4)NC(=O)C)C(=O)N3

Canonical_SMILES CC(=O)Nc1ccc(cc1)/C=C/1C(=O)Nc2c1cc(cc2)C(=O)c1cccs1

InChI 1/C22H16N2O3S/c1-13(25)23-16-7-4-14(5-8-16)11-18-17-12-15(6-9-19(17)24-22(18)27)21(26)20-3-2-10-28-20/h2-12H,1H3,(H,23,25)(H,24,27)/f/h23-24H

InChI_3D 1S/C22H16N2O3S/c1-13(25)23-16-7-4-14(5-8-16)11-18-17-12-15(6-9-19(17)24-22(18)27)21(26)20-3-2-10-28-20/h2-12H,1H3,(H,23,25)(H,24,27)/b18-11-

AuxInfo 1/1/N:22,1,8,3,4,2,6,7,5,10,19,9,21,12,13,15,11,17,14,16,20,18,24,23,27,26,25,28/E:(4,5)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s9;s3d4;s2d9;s5d11;s6d7;d8;s11;s17;s12w17;s13s16;;s21;s14s18;s15s21;d18;d20;d21;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s22;s23;s24;/rC:-2.8188,1.2015,0;0,1.0058,0;5.0207,-2.5795,0;5.3815,-.8824,0;.868,1.5138,0;6.004,-2.7885,0;6.3648,-1.0915,0;-1.8392,.9933,0;.868,-.4978,0;-3.3165,.3342,0;1.736,-.0012,0;4.7145,-1.6275,0;;1.736,1.0058,0;6.681,-2.0456,0;-1.732,-.0025,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;7.9681,-3.2046,0;8.9462,-3.4126,0;2.6938,1.3169,0;7.6591,-2.2535,0;4.2858,.5024,0;-.8639,-1.5013,0;7.2989,-3.9477,0;-2.6496,-.4115,0;-3.0228,1.658,0;-.4337,1.2545,0;4.6856,-2.9506,0;5.2264,-.4071,0;.868,2.0138,0;6.157,-3.2645,0;6.6982,-.7189,0;-1.468,1.3283,0;.8677,-.9978,0;-3.8137,.2821,0;2.6682,-1.6351,0;9.0502,-2.9235,0;8.8422,-3.9016,0;9.4353,-3.5166,0;2.8483,1.7924,0;7.9937,-1.882,0;

Duplicates CHEMBL104062

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104062.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104062.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104062.sdf

Formula	C₂₂H₁₆N₂O₃S
MW	388.44
InChIKey	HMLSVNDPXFOHDK-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.6412
PSA	103.51
MR	114.203
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.66373
PM7_Total_Energy_ev	-4352.49676
PM7_Electronic_Energy_ev	-32732.17461
PM7_Dipole_Debye	5.2689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	396.61
PM7_COSMO_Volue_cubic_ang	439.46
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	3.2986331432691047
OPENEYE_Name	~{N}-[4-[(~{Z})-[2-oxo-5-(thiophene-2-carbonyl)indolin-3-ylidene]methyl]phenyl]acetamide
SMILES	c1cc(sc1)C(=O)c2ccc3c(c2)C(=Cc4ccc(cc4)NC(=O)C)C(=O)N3
Canonical_SMILES	CC(=O)Nc1ccc(cc1)/C=C/1C(=O)Nc2c1cc(cc2)C(=O)c1cccs1
InChI	1/C22H16N2O3S/c1-13(25)23-16-7-4-14(5-8-16)11-18-17-12-15(6-9-19(17)24-22(18)27)21(26)20-3-2-10-28-20/h2-12H,1H3,(H,23,25)(H,24,27)/f/h23-24H
InChI_3D	1S/C22H16N2O3S/c1-13(25)23-16-7-4-14(5-8-16)11-18-17-12-15(6-9-19(17)24-22(18)27)21(26)20-3-2-10-28-20/h2-12H,1H3,(H,23,25)(H,24,27)/b18-11-
AuxInfo	1/1/N:22,1,8,3,4,2,6,7,5,10,19,9,21,12,13,15,11,17,14,16,20,18,24,23,27,26,25,28/E:(4,5)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s9;s3d4;s2d9;s5d11;s6d7;d8;s11;s17;s12w17;s13s16;;s21;s14s18;s15s21;d18;d20;d21;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s22;s23;s24;/rC:-2.8188,1.2015,0;0,1.0058,0;5.0207,-2.5795,0;5.3815,-.8824,0;.868,1.5138,0;6.004,-2.7885,0;6.3648,-1.0915,0;-1.8392,.9933,0;.868,-.4978,0;-3.3165,.3342,0;1.736,-.0012,0;4.7145,-1.6275,0;;1.736,1.0058,0;6.681,-2.0456,0;-1.732,-.0025,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;7.9681,-3.2046,0;8.9462,-3.4126,0;2.6938,1.3169,0;7.6591,-2.2535,0;4.2858,.5024,0;-.8639,-1.5013,0;7.2989,-3.9477,0;-2.6496,-.4115,0;-3.0228,1.658,0;-.4337,1.2545,0;4.6856,-2.9506,0;5.2264,-.4071,0;.868,2.0138,0;6.157,-3.2645,0;6.6982,-.7189,0;-1.468,1.3283,0;.8677,-.9978,0;-3.8137,.2821,0;2.6682,-1.6351,0;9.0502,-2.9235,0;8.8422,-3.9016,0;9.4353,-3.5166,0;2.8483,1.7924,0;7.9937,-1.882,0;
Duplicates	CHEMBL104062
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104062.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104062.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104062.sdf