CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191669_p0 (2534004)

Formula C₂₃H₂₀N₄O₂S

MW 416.5

InChIKey OQYVTIDHKLPILE-PWIKPTQSNA-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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.0997

PSA 100.79

MR 127.882

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.21575

PM7_Total_Energy_ev -4606.23237

PM7_Electronic_Energy_ev -38738.59268

PM7_Dipole_Debye 3.90636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 411.38

PM7_COSMO_Volue_cubic_ang 476.58

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 3.0103471474703984

OPENEYE_Name (2~{E},5~{Z})-2-benzylimino-5-(10-methyl-1-oxo-3,4-dihydro-2~{H}-azepino[3,4-b]indol-5-ylidene)thiazolidin-4-one

SMILES c1ccc(cc1)CN=C2NC(=O)C(=C3c4c5ccccc5n(c4C(=O)NCC3)C)S2

Canonical_SMILES O=C1N/C(=NCc2ccccc2)/S/C/1=C1/CCNC(=O)c2c1c1ccccc1n2C

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

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

AuxInfo 1/1/N:22,1,3,4,2,5,7,8,6,9,20,21,23,12,10,15,13,11,14,17,16,18,19,26,24,27,25,28,29,30/E:(3,4)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;s10;d7s8;d9s10;d11;s11;s14;w15;s17;;s15;s20;;s12;w19s23;s13s14s22;s16s21;s18s19;d16;d18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;s27;/rC:5.2413,-1.4278,0;.2396,3.8225,0;5.4534,-.4505,0;4.2907,-1.7383,0;-.1538,4.7419,0;-.36,3.0222,0;4.7072,.2231,0;3.5446,-1.0647,0;-1.1467,4.8609,0;-1.3529,3.1412,0;-2.1057,2.4829,0;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;-3.4004,4.7233,0;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;5.6124,-1.7628,0;.736,3.763,0;5.9293,-.2973,0;4.1868,-2.2274,0;.1459,5.1421,0;-.1633,2.5625,0;4.8133,.7117,0;3.0693,-1.22,0;-1.3434,5.3206,0;-2.8162,.2934,0;-2.2325,.5127,0;-4.1259,.6824,0;-3.5905,.3628,0;-3.024,5.0524,0;-3.7768,4.3942,0;-3.7295,5.0997,0;3.3419,.9607,0;2.6718,.2184,0;-4.7045,1.6253,0;1.2948,-.4048,0;

Duplicates CHEMBL5191669_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191669_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191669_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191669_p0.sdf

Formula	C₂₃H₂₀N₄O₂S
MW	416.5
InChIKey	OQYVTIDHKLPILE-PWIKPTQSNA-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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.0997
PSA	100.79
MR	127.882
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.21575
PM7_Total_Energy_ev	-4606.23237
PM7_Electronic_Energy_ev	-38738.59268
PM7_Dipole_Debye	3.90636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	411.38
PM7_COSMO_Volue_cubic_ang	476.58
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	3.0103471474703984
OPENEYE_Name	(2~{E},5~{Z})-2-benzylimino-5-(10-methyl-1-oxo-3,4-dihydro-2~{H}-azepino[3,4-b]indol-5-ylidene)thiazolidin-4-one
SMILES	c1ccc(cc1)CN=C2NC(=O)C(=C3c4c5ccccc5n(c4C(=O)NCC3)C)S2
Canonical_SMILES	O=C1N/C(=NCc2ccccc2)/S/C/1=C1/CCNC(=O)c2c1c1ccccc1n2C
InChI	1/C23H20N4O2S/c1-27-17-10-6-5-9-15(17)18-16(11-12-24-21(28)19(18)27)20-22(29)26-23(30-20)25-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,24,28)(H,25,26,29)/f/h24,26H
InChI_3D	1S/C23H20N4O2S/c1-27-17-10-6-5-9-15(17)18-16(11-12-24-21(28)19(18)27)20-22(29)26-23(30-20)25-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,24,28)(H,25,26,29)/b20-16-
AuxInfo	1/1/N:22,1,3,4,2,5,7,8,6,9,20,21,23,12,10,15,13,11,14,17,16,18,19,26,24,27,25,28,29,30/E:(3,4)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;s10;d7s8;d9s10;d11;s11;s14;w15;s17;;s15;s20;;s12;w19s23;s13s14s22;s16s21;s18s19;d16;d18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;s27;/rC:5.2413,-1.4278,0;.2396,3.8225,0;5.4534,-.4505,0;4.2907,-1.7383,0;-.1538,4.7419,0;-.36,3.0222,0;4.7072,.2231,0;3.5446,-1.0647,0;-1.1467,4.8609,0;-1.3529,3.1412,0;-2.1057,2.4829,0;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;-3.4004,4.7233,0;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;5.6124,-1.7628,0;.736,3.763,0;5.9293,-.2973,0;4.1868,-2.2274,0;.1459,5.1421,0;-.1633,2.5625,0;4.8133,.7117,0;3.0693,-1.22,0;-1.3434,5.3206,0;-2.8162,.2934,0;-2.2325,.5127,0;-4.1259,.6824,0;-3.5905,.3628,0;-3.024,5.0524,0;-3.7768,4.3942,0;-3.7295,5.0997,0;3.3419,.9607,0;2.6718,.2184,0;-4.7045,1.6253,0;1.2948,-.4048,0;
Duplicates	CHEMBL5191669_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191669_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191669_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191669_p0.sdf