CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198740_p0_t0 (2541665)

Formula C₂₃H₁₈N₄O₄S

MW 446.48

InChIKey QVJMDUAFFFRKNA-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.818

PSA 130.11

MR 129.044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.50106

PM7_Total_Energy_ev -5169.03244

PM7_Electronic_Energy_ev -42141.67516

PM7_Dipole_Debye 3.94359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 422.62

PM7_COSMO_Volue_cubic_ang 482.88

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 3.243494156195109

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

SMILES c1ccc2c(c1)c3c([nH]2)C(=O)NCCC3=C4C(=O)NC(=NCc5ccc6c(c5)OCO6)S4

Canonical_SMILES O=C1N/C(=NCc2ccc3c(c2)OCO3)/S/C/1=C1/CCNC(=O)c2c1c1ccccc1[nH]2

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/h1-6,9,26H,7-8,10-11H2,(H,24,28)(H,25,27,29)/f/h24,27H

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/h1-6,9,26H,7-8,10-11H2,(H,24,28)(H,25,27,29)/b20-14-

AuxInfo 1/1/N:1,2,3,5,4,6,20,21,7,23,22,10,8,15,11,12,13,9,14,17,16,18,19,26,24,25,27,28,29,30,31,32/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s8;s4d7;d5s8;s6;s7d12;d9;s9;s14;w15;s17;;s15;s20;;s10;w19s23;s11s14;s16s21;s18s19;d16;d18;s12s22;s13s22;s17s19;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:.2396,3.8225,0;-.1538,4.7419,0;-.36,3.0222,0;3.54,-1.0644,0;-1.1467,4.8609,0;4.2835,-1.7416,0;4.7016,.226,0;-1.3529,3.1412,0;-2.1057,2.4829,0;3.7491,-.0806,0;-1.7462,4.0605,0;5.2381,-1.4252,0;5.4474,-.4401,0;-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;6.8587,-1.2547,0;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;6.1104,-1.9285,0;6.449,-.3347,0;.5007,1.5426,0;.736,3.763,0;.1459,5.1421,0;-.1633,2.5625,0;3.0641,-1.2176,0;-1.3434,5.3206,0;4.1796,-2.2307,0;4.8052,.7152,0;-2.8162,.2934,0;-2.2325,.5127,0;-4.1259,.6824,0;-3.5905,.3628,0;7.1526,-1.6592,0;7.2918,-1.0047,0;3.3419,.9607,0;2.6718,.2184,0;-3.0713,4.3469,0;-4.7045,1.6253,0;1.2948,-.4048,0;

Duplicates CHEMBL5198740_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198740_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198740_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198740_p0_t0.sdf

Formula	C₂₃H₁₈N₄O₄S
MW	446.48
InChIKey	QVJMDUAFFFRKNA-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.818
PSA	130.11
MR	129.044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.50106
PM7_Total_Energy_ev	-5169.03244
PM7_Electronic_Energy_ev	-42141.67516
PM7_Dipole_Debye	3.94359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	422.62
PM7_COSMO_Volue_cubic_ang	482.88
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	3.243494156195109
OPENEYE_Name	(2~{E},5~{Z})-2-(1,3-benzodioxol-5-ylmethylimino)-5-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)thiazolidin-4-one
SMILES	c1ccc2c(c1)c3c([nH]2)C(=O)NCCC3=C4C(=O)NC(=NCc5ccc6c(c5)OCO6)S4
Canonical_SMILES	O=C1N/C(=NCc2ccc3c(c2)OCO3)/S/C/1=C1/CCNC(=O)c2c1c1ccccc1[nH]2
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/h1-6,9,26H,7-8,10-11H2,(H,24,28)(H,25,27,29)/f/h24,27H
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/h1-6,9,26H,7-8,10-11H2,(H,24,28)(H,25,27,29)/b20-14-
AuxInfo	1/1/N:1,2,3,5,4,6,20,21,7,23,22,10,8,15,11,12,13,9,14,17,16,18,19,26,24,25,27,28,29,30,31,32/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s8;s4d7;d5s8;s6;s7d12;d9;s9;s14;w15;s17;;s15;s20;;s10;w19s23;s11s14;s16s21;s18s19;d16;d18;s12s22;s13s22;s17s19;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:.2396,3.8225,0;-.1538,4.7419,0;-.36,3.0222,0;3.54,-1.0644,0;-1.1467,4.8609,0;4.2835,-1.7416,0;4.7016,.226,0;-1.3529,3.1412,0;-2.1057,2.4829,0;3.7491,-.0806,0;-1.7462,4.0605,0;5.2381,-1.4252,0;5.4474,-.4401,0;-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;6.8587,-1.2547,0;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;6.1104,-1.9285,0;6.449,-.3347,0;.5007,1.5426,0;.736,3.763,0;.1459,5.1421,0;-.1633,2.5625,0;3.0641,-1.2176,0;-1.3434,5.3206,0;4.1796,-2.2307,0;4.8052,.7152,0;-2.8162,.2934,0;-2.2325,.5127,0;-4.1259,.6824,0;-3.5905,.3628,0;7.1526,-1.6592,0;7.2918,-1.0047,0;3.3419,.9607,0;2.6718,.2184,0;-3.0713,4.3469,0;-4.7045,1.6253,0;1.2948,-.4048,0;
Duplicates	CHEMBL5198740_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198740_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198740_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198740_p0_t0.sdf