CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105255 (5453)

Formula C₂₂H₁₈N₂O₂S

MW 374.46

InChIKey GOPIQWAPDSIQCF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.6758

PSA 77.65

MR 114.097

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.47952

PM7_Total_Energy_ev -4083.42007

PM7_Electronic_Energy_ev -31421.10703

PM7_Dipole_Debye 5.03879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.883

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 389.15

PM7_COSMO_Volue_cubic_ang 434.28

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 7.883

PM7_Energy_Gap_ev 6.795

PM7_Global_Hardness_ev 3.3975

PM7_Global_Softness_ev 0.29433406916850624

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -0.849375

PM7_Electrophilicity_ev 2.960958094186902

OPENEYE_Name (3~{Z})-3-[[4-(dimethylamino)phenyl]methylene]-5-(thiophene-2-carbonyl)indolin-2-one

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

Canonical_SMILES CN(c1ccc(cc1)/C=C/1C(=O)Nc2c1cc(cc2)C(=O)c1cccs1)C

InChI 1/C22H18N2O2S/c1-24(2)16-8-5-14(6-9-16)12-18-17-13-15(7-10-19(17)23-22(18)26)21(25)20-4-3-11-27-20/h3-13H,1-2H3,(H,23,26)/f/h23H

InChI_3D 1S/C22H18N2O2S/c1-24(2)16-8-5-14(6-9-16)12-18-17-13-15(7-10-19(17)23-22(18)26)21(25)20-4-3-11-27-20/h3-13H,1-2H3,(H,23,26)/b18-12-

AuxInfo 1/1/N:21,22,1,8,3,4,2,6,7,5,10,19,9,12,13,15,11,17,14,16,20,18,23,24,26,25,27/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s9;s3d4;s2d9;s5d11;s6d7;d8;s11;s17;s12w17;s13s16;;;s14s18;s15s21s22;d18;d20;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s21;s22;s22;s22;s23;/rC:-2.8188,1.2015,0;0,1.0058,0;4.6479,-.7265,0;4.2871,-2.4235,0;.868,1.5138,0;5.6312,-.9355,0;5.2704,-2.6326,0;-1.8392,.9933,0;.868,-.4978,0;-3.3165,.3342,0;1.736,-.0012,0;3.9809,-1.4715,0;;1.736,1.0058,0;5.9474,-1.8896,0;-1.732,-.0025,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;7.5947,-1.3545,0;7.2345,-3.0486,0;2.6938,1.3169,0;6.9255,-2.0976,0;4.2858,.5024,0;-.8639,-1.5013,0;-2.6496,-.4115,0;-3.0228,1.658,0;-.4337,1.2545,0;4.4928,-.2511,0;3.952,-2.7946,0;.868,2.0138,0;5.9646,-.563,0;5.4234,-3.1086,0;-1.468,1.3283,0;.8677,-.9978,0;-3.8137,.2821,0;2.6682,-1.6351,0;7.9662,-1.689,0;7.2231,-1.0199,0;7.9292,-.9829,0;7.71,-2.8942,0;6.7589,-3.2031,0;7.3889,-3.5242,0;2.8483,1.7924,0;

Duplicates CHEMBL105255

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105255.sdf

Formula	C₂₂H₁₈N₂O₂S
MW	374.46
InChIKey	GOPIQWAPDSIQCF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.6758
PSA	77.65
MR	114.097
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.47952
PM7_Total_Energy_ev	-4083.42007
PM7_Electronic_Energy_ev	-31421.10703
PM7_Dipole_Debye	5.03879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.883
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	389.15
PM7_COSMO_Volue_cubic_ang	434.28
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	7.883
PM7_Energy_Gap_ev	6.795
PM7_Global_Hardness_ev	3.3975
PM7_Global_Softness_ev	0.29433406916850624
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-0.849375
PM7_Electrophilicity_ev	2.960958094186902
OPENEYE_Name	(3~{Z})-3-[[4-(dimethylamino)phenyl]methylene]-5-(thiophene-2-carbonyl)indolin-2-one
SMILES	c1cc(sc1)C(=O)c2ccc3c(c2)C(=Cc4ccc(cc4)N(C)C)C(=O)N3
Canonical_SMILES	CN(c1ccc(cc1)/C=C/1C(=O)Nc2c1cc(cc2)C(=O)c1cccs1)C
InChI	1/C22H18N2O2S/c1-24(2)16-8-5-14(6-9-16)12-18-17-13-15(7-10-19(17)23-22(18)26)21(25)20-4-3-11-27-20/h3-13H,1-2H3,(H,23,26)/f/h23H
InChI_3D	1S/C22H18N2O2S/c1-24(2)16-8-5-14(6-9-16)12-18-17-13-15(7-10-19(17)23-22(18)26)21(25)20-4-3-11-27-20/h3-13H,1-2H3,(H,23,26)/b18-12-
AuxInfo	1/1/N:21,22,1,8,3,4,2,6,7,5,10,19,9,12,13,15,11,17,14,16,20,18,23,24,26,25,27/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s9;s3d4;s2d9;s5d11;s6d7;d8;s11;s17;s12w17;s13s16;;;s14s18;s15s21s22;d18;d20;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s21;s22;s22;s22;s23;/rC:-2.8188,1.2015,0;0,1.0058,0;4.6479,-.7265,0;4.2871,-2.4235,0;.868,1.5138,0;5.6312,-.9355,0;5.2704,-2.6326,0;-1.8392,.9933,0;.868,-.4978,0;-3.3165,.3342,0;1.736,-.0012,0;3.9809,-1.4715,0;;1.736,1.0058,0;5.9474,-1.8896,0;-1.732,-.0025,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;7.5947,-1.3545,0;7.2345,-3.0486,0;2.6938,1.3169,0;6.9255,-2.0976,0;4.2858,.5024,0;-.8639,-1.5013,0;-2.6496,-.4115,0;-3.0228,1.658,0;-.4337,1.2545,0;4.4928,-.2511,0;3.952,-2.7946,0;.868,2.0138,0;5.9646,-.563,0;5.4234,-3.1086,0;-1.468,1.3283,0;.8677,-.9978,0;-3.8137,.2821,0;2.6682,-1.6351,0;7.9662,-1.689,0;7.2231,-1.0199,0;7.9292,-.9829,0;7.71,-2.8942,0;6.7589,-3.2031,0;7.3889,-3.5242,0;2.8483,1.7924,0;
Duplicates	CHEMBL105255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105255.sdf