CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198740_p0_t1 (2541666)

Formula C₂₃H₁₈N₄O₄S

MW 446.48

InChIKey BDSLETZASLKQNP-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.5437

PSA 133.31

MR 129.007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.30805

PM7_Total_Energy_ev -5167.78638

PM7_Electronic_Energy_ev -44565.58077

PM7_Dipole_Debye 9.41341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 401.1

PM7_COSMO_Volue_cubic_ang 494.94

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 3.2850181908548706

OPENEYE_Name 5-[2-(1,3-benzodioxol-5-ylmethylamino)-4-hydroxy-thiazol-5-yl]-3,4-dihydro-2~{H}-azepino[3,4-b]indol-1-one

SMILES c1ccc2c(c1)C3=C(CCNC(=O)C3=N2)c4c(nc(s4)NCc5ccc6c(c5)OCO6)O

Canonical_SMILES O=C1NCCC(=C2C1=Nc1c2cccc1)c1sc(nc1O)NCc1ccc2c(c1)OCO2

InChI 1/C23H18N4O4S/c28-21-19-18(13-3-1-2-4-15(13)26-19)14(7-8-24-21)20-22(29)27-23(32-20)25-10-12-5-6-16-17(9-12)31-11-30-16/h1-6,9,29H,7-8,10-11H2,(H,24,28)(H,25,27)/f/h24-25H

InChI_3D 1S/C23H18N4O4S/c28-21-19-18(13-3-1-2-4-15(13)26-19)14(7-8-24-21)20-22(29)27-23(32-20)25-10-12-5-6-16-17(9-12)31-11-30-16/h1-6,9,29H,7-8,10-11H2,(H,24,28)(H,25,27)

AuxInfo 1/1/N:1,2,3,5,4,6,20,21,7,23,22,9,8,17,10,11,12,16,18,13,19,14,15,26,27,25,24,28,31,29,30,32/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;;d13;;s8;s13d16;s16;s18;s17;s20;;s9;s14d15;s10d18;s19s21;s15s23;d19;s11s22;s12s22;s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s31;/rC:.2396,3.8225,0;-.1538,4.7419,0;-.36,3.0222,0;4.7065,.2276,0;-1.1467,4.8609,0;5.4559,-.443,0;3.5411,-1.0594,0;-1.3529,3.1412,0;3.7491,-.0806,0;-1.7462,4.0605,0;5.2384,-1.4249,0;4.2798,-1.7335,0;-.3065,.9519,0;;1.3131,.9519,0;-2.1057,2.4829,0;-1.9711,1.492,0;-2.9643,2.9955,0;-3.9004,2.6438,0;-2.6618,.769,0;-3.6578,.8582,0;5.234,-3.0544,0;3.0068,.5895,0;1.0014,0,0;-2.7422,3.9705,0;-4.2091,1.6926,0;2.2646,1.2597,0;-4.6235,3.3346,0;5.828,-2.2413,0;4.2769,-2.7406,0;-.5889,-.8082,0;.5007,1.5426,0;.736,3.763,0;.1459,5.1421,0;-.1633,2.5625,0;4.8104,.7167,0;-1.3434,5.3206,0;5.9319,-.2898,0;3.0651,-1.2123,0;-2.2325,.5127,0;-2.8162,.2934,0;-3.5905,.3628,0;-4.1259,.6824,0;5.6663,-3.3056,0;5.0294,-3.5107,0;3.3419,.9607,0;2.6718,.2184,0;-4.7045,1.6253,0;2.3692,1.7486,0;-.3861,-1.2653,0;

Duplicates CHEMBL5198740_p0_t1;CHEMBL5198740_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198740_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198740_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198740_p0_t1.sdf

Formula	C₂₃H₁₈N₄O₄S
MW	446.48
InChIKey	BDSLETZASLKQNP-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.5437
PSA	133.31
MR	129.007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.30805
PM7_Total_Energy_ev	-5167.78638
PM7_Electronic_Energy_ev	-44565.58077
PM7_Dipole_Debye	9.41341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	401.1
PM7_COSMO_Volue_cubic_ang	494.94
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	3.2850181908548706
OPENEYE_Name	5-[2-(1,3-benzodioxol-5-ylmethylamino)-4-hydroxy-thiazol-5-yl]-3,4-dihydro-2~{H}-azepino[3,4-b]indol-1-one
SMILES	c1ccc2c(c1)C3=C(CCNC(=O)C3=N2)c4c(nc(s4)NCc5ccc6c(c5)OCO6)O
Canonical_SMILES	O=C1NCCC(=C2C1=Nc1c2cccc1)c1sc(nc1O)NCc1ccc2c(c1)OCO2
InChI	1/C23H18N4O4S/c28-21-19-18(13-3-1-2-4-15(13)26-19)14(7-8-24-21)20-22(29)27-23(32-20)25-10-12-5-6-16-17(9-12)31-11-30-16/h1-6,9,29H,7-8,10-11H2,(H,24,28)(H,25,27)/f/h24-25H
InChI_3D	1S/C23H18N4O4S/c28-21-19-18(13-3-1-2-4-15(13)26-19)14(7-8-24-21)20-22(29)27-23(32-20)25-10-12-5-6-16-17(9-12)31-11-30-16/h1-6,9,29H,7-8,10-11H2,(H,24,28)(H,25,27)
AuxInfo	1/1/N:1,2,3,5,4,6,20,21,7,23,22,9,8,17,10,11,12,16,18,13,19,14,15,26,27,25,24,28,31,29,30,32/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;;d13;;s8;s13d16;s16;s18;s17;s20;;s9;s14d15;s10d18;s19s21;s15s23;d19;s11s22;s12s22;s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s31;/rC:.2396,3.8225,0;-.1538,4.7419,0;-.36,3.0222,0;4.7065,.2276,0;-1.1467,4.8609,0;5.4559,-.443,0;3.5411,-1.0594,0;-1.3529,3.1412,0;3.7491,-.0806,0;-1.7462,4.0605,0;5.2384,-1.4249,0;4.2798,-1.7335,0;-.3065,.9519,0;;1.3131,.9519,0;-2.1057,2.4829,0;-1.9711,1.492,0;-2.9643,2.9955,0;-3.9004,2.6438,0;-2.6618,.769,0;-3.6578,.8582,0;5.234,-3.0544,0;3.0068,.5895,0;1.0014,0,0;-2.7422,3.9705,0;-4.2091,1.6926,0;2.2646,1.2597,0;-4.6235,3.3346,0;5.828,-2.2413,0;4.2769,-2.7406,0;-.5889,-.8082,0;.5007,1.5426,0;.736,3.763,0;.1459,5.1421,0;-.1633,2.5625,0;4.8104,.7167,0;-1.3434,5.3206,0;5.9319,-.2898,0;3.0651,-1.2123,0;-2.2325,.5127,0;-2.8162,.2934,0;-3.5905,.3628,0;-4.1259,.6824,0;5.6663,-3.3056,0;5.0294,-3.5107,0;3.3419,.9607,0;2.6718,.2184,0;-4.7045,1.6253,0;2.3692,1.7486,0;-.3861,-1.2653,0;
Duplicates	CHEMBL5198740_p0_t1;CHEMBL5198740_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198740_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198740_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198740_p0_t1.sdf