CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192072_p0_t0 (2534438)

Formula C₂₃H₂₀N₄O₂S

MW 416.5

InChIKey WQXLJFUOMCISEQ-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.3977

PSA 111.65

MR 127.947

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.14375

PM7_Total_Energy_ev -4606.61271

PM7_Electronic_Energy_ev -38058.32703

PM7_Dipole_Debye 3.39339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 415.93

PM7_COSMO_Volue_cubic_ang 472.35

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 3.179983905869624

OPENEYE_Name (2~{E},5~{Z})-5-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-2-(p-tolylmethylimino)thiazolidin-4-one

SMILES c1ccc2c(c1)c3c([nH]2)C(=O)NCCC3=C4C(=O)NC(=NCc5ccc(cc5)C)S4

Canonical_SMILES Cc1ccc(cc1)C/N=C/1NC(=O)/C(=C/2CCNC(=O)c3c2c2ccccc2[nH]3)/S1

InChI 1/C23H20N4O2S/c1-13-6-8-14(9-7-13)12-25-23-27-22(29)20(30-23)16-10-11-24-21(28)19-18(16)15-4-2-3-5-17(15)26-19/h2-9,26H,10-12H2,1H3,(H,24,28)(H,25,27,29)/f/h24,27H

InChI_3D 1S/C23H20N4O2S/c1-13-6-8-14(9-7-13)12-25-23-27-22(29)20(30-23)16-10-11-24-21(28)19-18(16)15-4-2-3-5-17(15)26-19/h2-9,26H,10-12H2,1H3,(H,24,28)(H,25,27,29)/b20-16-

AuxInfo 1/1/N:22,1,2,3,8,4,5,6,7,20,21,23,11,12,9,15,13,10,14,17,16,18,19,26,24,25,27,28,29,30/E:(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s9;s4d5;s6d7;d8s9;d10;s10;s14;w15;s17;;s15;s20;s11;s12;w19s23;s13s14;s16s21;s18s19;d16;d18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s22;s23;s23;s25;s26;s27;/rC:.2396,3.8225,0;-.1538,4.7419,0;-.36,3.0222,0;4.2907,-1.7383,0;5.4534,-.4505,0;3.5446,-1.0647,0;4.7072,.2231,0;-1.1467,4.8609,0;-1.3529,3.1412,0;-2.1057,2.4829,0;5.2413,-1.4278,0;3.7491,-.0806,0;-1.7462,4.0605,0;-2.9643,2.9955,0;-1.9711,1.492,0;-3.9004,2.6438,0;-.3065,.9519,0;;1.3131,.9519,0;-2.6618,.769,0;-3.6578,.8582,0;5.9836,-2.0979,0;3.0068,.5895,0;2.2646,1.2597,0;-2.7422,3.9705,0;-4.2091,1.6926,0;1.0014,0,0;-4.6235,3.3345,0;-.5889,-.8082,0;.5007,1.5426,0;.736,3.763,0;.1459,5.1421,0;-.1633,2.5625,0;4.1868,-2.2274,0;5.9293,-.2973,0;3.0693,-1.22,0;4.8133,.7117,0;-1.3434,5.3206,0;-2.8162,.2934,0;-2.2325,.5127,0;-4.1259,.6824,0;-3.5905,.3628,0;6.3186,-1.7268,0;5.6485,-2.469,0;6.3547,-2.433,0;2.6718,.2184,0;3.3419,.9607,0;-3.0713,4.3469,0;-4.7045,1.6253,0;1.2948,-.4048,0;

Duplicates CHEMBL5192072_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192072_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192072_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192072_p0_t0.sdf

Formula	C₂₃H₂₀N₄O₂S
MW	416.5
InChIKey	WQXLJFUOMCISEQ-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.3977
PSA	111.65
MR	127.947
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.14375
PM7_Total_Energy_ev	-4606.61271
PM7_Electronic_Energy_ev	-38058.32703
PM7_Dipole_Debye	3.39339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	415.93
PM7_COSMO_Volue_cubic_ang	472.35
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	3.179983905869624
OPENEYE_Name	(2~{E},5~{Z})-5-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-2-(p-tolylmethylimino)thiazolidin-4-one
SMILES	c1ccc2c(c1)c3c([nH]2)C(=O)NCCC3=C4C(=O)NC(=NCc5ccc(cc5)C)S4
Canonical_SMILES	Cc1ccc(cc1)C/N=C/1NC(=O)/C(=C/2CCNC(=O)c3c2c2ccccc2[nH]3)/S1
InChI	1/C23H20N4O2S/c1-13-6-8-14(9-7-13)12-25-23-27-22(29)20(30-23)16-10-11-24-21(28)19-18(16)15-4-2-3-5-17(15)26-19/h2-9,26H,10-12H2,1H3,(H,24,28)(H,25,27,29)/f/h24,27H
InChI_3D	1S/C23H20N4O2S/c1-13-6-8-14(9-7-13)12-25-23-27-22(29)20(30-23)16-10-11-24-21(28)19-18(16)15-4-2-3-5-17(15)26-19/h2-9,26H,10-12H2,1H3,(H,24,28)(H,25,27,29)/b20-16-
AuxInfo	1/1/N:22,1,2,3,8,4,5,6,7,20,21,23,11,12,9,15,13,10,14,17,16,18,19,26,24,25,27,28,29,30/E:(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s9;s4d5;s6d7;d8s9;d10;s10;s14;w15;s17;;s15;s20;s11;s12;w19s23;s13s14;s16s21;s18s19;d16;d18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s22;s23;s23;s25;s26;s27;/rC:.2396,3.8225,0;-.1538,4.7419,0;-.36,3.0222,0;4.2907,-1.7383,0;5.4534,-.4505,0;3.5446,-1.0647,0;4.7072,.2231,0;-1.1467,4.8609,0;-1.3529,3.1412,0;-2.1057,2.4829,0;5.2413,-1.4278,0;3.7491,-.0806,0;-1.7462,4.0605,0;-2.9643,2.9955,0;-1.9711,1.492,0;-3.9004,2.6438,0;-.3065,.9519,0;;1.3131,.9519,0;-2.6618,.769,0;-3.6578,.8582,0;5.9836,-2.0979,0;3.0068,.5895,0;2.2646,1.2597,0;-2.7422,3.9705,0;-4.2091,1.6926,0;1.0014,0,0;-4.6235,3.3345,0;-.5889,-.8082,0;.5007,1.5426,0;.736,3.763,0;.1459,5.1421,0;-.1633,2.5625,0;4.1868,-2.2274,0;5.9293,-.2973,0;3.0693,-1.22,0;4.8133,.7117,0;-1.3434,5.3206,0;-2.8162,.2934,0;-2.2325,.5127,0;-4.1259,.6824,0;-3.5905,.3628,0;6.3186,-1.7268,0;5.6485,-2.469,0;6.3547,-2.433,0;2.6718,.2184,0;3.3419,.9607,0;-3.0713,4.3469,0;-4.7045,1.6253,0;1.2948,-.4048,0;
Duplicates	CHEMBL5192072_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192072_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192072_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192072_p0_t0.sdf