CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104640 (4823)

Formula C₂₁H₁₅NO₄S₂

MW 409.47

InChIKey FOLGHFINWYEFPE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 5.0941

PSA 116.93

MR 112.984

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.08748

PM7_Total_Energy_ev -4501.47623

PM7_Electronic_Energy_ev -33723.94071

PM7_Dipole_Debye 4.9973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 392.74

PM7_COSMO_Volue_cubic_ang 447.67

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -5.3635

PM7_Electronigativity_ev 5.3635

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 3.608068763326226

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

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

Canonical_SMILES O=C(c1ccc2c(c1)/C(=C/c1ccc(cc1)S(=O)(=O)C)/C(=O)N2)c1cccs1

InChI 1/C21H15NO4S2/c1-28(25,26)15-7-4-13(5-8-15)11-17-16-12-14(6-9-18(16)22-21(17)24)20(23)19-3-2-10-27-19/h2-12H,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H15NO4S2/c1-28(25,26)15-7-4-13(5-8-15)11-17-16-12-14(6-9-18(16)22-21(17)24)20(23)19-3-2-10-27-19/h2-12H,1H3,(H,22,24)/b17-11-

AuxInfo 1/1/N:21,1,8,3,4,2,6,7,5,10,19,9,12,13,15,11,17,14,16,20,18,22,24,23,25,26,27,28/E:(4,5)(7,8)(25,26)/F:m/E:m/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s9;s3d4;s2d9;s5d11;s6d7;d8;s11;s17;s12w17;s13s16;;s14s18;d18;d20;;;s10s16;s15s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s21;s22;/rC:-2.8188,1.2015,0;0,1.0058,0;5.3815,-.8824,0;5.0207,-2.5795,0;.868,1.5138,0;6.3648,-1.0915,0;6.004,-2.7885,0;-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;8.6372,-2.4615,0;2.6938,1.3169,0;4.2858,.5024,0;-.8639,-1.5013,0;7.8671,-1.2754,0;7.4511,-3.2317,0;-2.6496,-.4115,0;7.6591,-2.2535,0;-3.0228,1.658,0;-.4337,1.2545,0;5.2264,-.4071,0;4.6856,-2.9506,0;.868,2.0138,0;6.6982,-.7189,0;6.157,-3.2645,0;-1.468,1.3283,0;.8677,-.9978,0;-3.8137,.2821,0;2.6682,-1.6351,0;8.7412,-1.9724,0;8.5333,-2.9506,0;9.1263,-2.5655,0;2.8483,1.7924,0;

Duplicates CHEMBL104640

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104640.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104640.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104640.sdf

Formula	C₂₁H₁₅NO₄S₂
MW	409.47
InChIKey	FOLGHFINWYEFPE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	5.0941
PSA	116.93
MR	112.984
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.08748
PM7_Total_Energy_ev	-4501.47623
PM7_Electronic_Energy_ev	-33723.94071
PM7_Dipole_Debye	4.9973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	392.74
PM7_COSMO_Volue_cubic_ang	447.67
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-5.3635
PM7_Electronigativity_ev	5.3635
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	3.608068763326226
OPENEYE_Name	(3~{Z})-3-[(4-methylsulfonylphenyl)methylene]-5-(thiophene-2-carbonyl)indolin-2-one
SMILES	c1cc(sc1)C(=O)c2ccc3c(c2)C(=Cc4ccc(cc4)S(=O)(=O)C)C(=O)N3
Canonical_SMILES	O=C(c1ccc2c(c1)/C(=C/c1ccc(cc1)S(=O)(=O)C)/C(=O)N2)c1cccs1
InChI	1/C21H15NO4S2/c1-28(25,26)15-7-4-13(5-8-15)11-17-16-12-14(6-9-18(16)22-21(17)24)20(23)19-3-2-10-27-19/h2-12H,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H15NO4S2/c1-28(25,26)15-7-4-13(5-8-15)11-17-16-12-14(6-9-18(16)22-21(17)24)20(23)19-3-2-10-27-19/h2-12H,1H3,(H,22,24)/b17-11-
AuxInfo	1/1/N:21,1,8,3,4,2,6,7,5,10,19,9,12,13,15,11,17,14,16,20,18,22,24,23,25,26,27,28/E:(4,5)(7,8)(25,26)/F:m/E:m/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s9;s3d4;s2d9;s5d11;s6d7;d8;s11;s17;s12w17;s13s16;;s14s18;d18;d20;;;s10s16;s15s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s21;s22;/rC:-2.8188,1.2015,0;0,1.0058,0;5.3815,-.8824,0;5.0207,-2.5795,0;.868,1.5138,0;6.3648,-1.0915,0;6.004,-2.7885,0;-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;8.6372,-2.4615,0;2.6938,1.3169,0;4.2858,.5024,0;-.8639,-1.5013,0;7.8671,-1.2754,0;7.4511,-3.2317,0;-2.6496,-.4115,0;7.6591,-2.2535,0;-3.0228,1.658,0;-.4337,1.2545,0;5.2264,-.4071,0;4.6856,-2.9506,0;.868,2.0138,0;6.6982,-.7189,0;6.157,-3.2645,0;-1.468,1.3283,0;.8677,-.9978,0;-3.8137,.2821,0;2.6682,-1.6351,0;8.7412,-1.9724,0;8.5333,-2.9506,0;9.1263,-2.5655,0;2.8483,1.7924,0;
Duplicates	CHEMBL104640
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104640.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104640.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104640.sdf