CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199244 (2542201)

Formula C₂₉H₂₈N₄O₆S

MW 560.62

InChIKey ZBXQWBLOQCOXEZ-GEIDHLOONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.54

logP 6.656

PSA 143.15

MR 153.429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.64314

PM7_Total_Energy_ev -6631.47278

PM7_Electronic_Energy_ev -62363.72569

PM7_Dipole_Debye 8.06675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 546.59

PM7_COSMO_Volue_cubic_ang 634.86

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 7.255

PM7_Global_Hardness_ev 3.6275

PM7_Global_Softness_ev 0.27567195037904896

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -0.906875

PM7_Electrophilicity_ev 3.218891281874569

OPENEYE_Name 2-(2,4-dimethoxyphenyl)-~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)-6-methoxy-quinoline-4-carboxamide

SMILES c1cc(cc(c1c2cc(c3cc(ccc3n2)OC)C(=O)Nc4ccc5c(c4)c(cn5CC)S(=O)(=O)N)OC)OC

Canonical_SMILES COc1ccc2c(c1)c(cc(n2)c1ccc(cc1OC)OC)C(=O)Nc1ccc2c(c1)c(cn2CC)S(=O)(=O)N

InChI 1/C29H28N4O6S/c1-5-33-16-28(40(30,35)36)23-12-17(6-11-26(23)33)31-29(34)22-15-25(20-9-7-19(38-3)14-27(20)39-4)32-24-10-8-18(37-2)13-21(22)24/h6-16H,5H2,1-4H3,(H,31,34)(H2,30,35,36)/f/h31H,30H2

InChI_3D 1S/C29H28N4O6S/c1-5-33-16-28(40(30,35)36)23-12-17(6-11-26(23)33)31-29(34)22-15-25(20-9-7-19(38-3)14-27(20)39-4)32-24-10-8-18(37-2)13-21(22)24/h6-16H,5H2,1-4H3,(H,31,34)(H2,30,35,36)

AuxInfo 1/1/N:25,26,27,28,29,4,5,6,1,2,3,7,8,10,9,11,18,19,20,14,13,15,12,16,23,17,21,22,24,32,33,30,31,34,35,36,37,38,39,40/E:(35,36)/F:m/E:m/CRV:40.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;;;;s7;s8;s1;d9s13;s2d13;s3d12;s4d7;s6d8;s5d10;s10d14;d11s12;s9s14;s15;;;;;s25;s16d23;s11s17s29;;s18s24;d24;;;s19s26;s20s27;s21s28;s22s32d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s32;s32;s33;/rC:5.8713,1.3585,0;.8707,1.5185,0;4.3223,-4.5248,0;4.3235,-3.5191,0;6.7401,1.8539,0;0,1.0089,0;2.5874,-3.5068,0;.8707,-.4993,0;3.4805,-.0073,0;5.8849,3.3636,0;2.2264,-6.0983,0;2.5764,-4.5068,0;1.7371,0,0;5.005,1.8683,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4449,-5.0164,0;3.456,-3.0101,0;;6.7512,2.8538,0;5.0074,2.8734,0;1.8232,-5.1753,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.5564,-7.4955,0;-1.732,-.0025,0;7.6318,4.3453,0;3.2754,2.8878,0;3.8924,-6.7477,0;2.6125,1.5125,0;3.2285,-5.9999,0;-.1301,-4.7457,0;3.4615,-2.0101,0;1.7295,-2.0004,0;.6317,-5.9372,0;1.0614,-3.9839,0;-.8653,-.5013,0;7.6221,3.3454,0;4.1455,3.3806,0;.8465,-4.9605,0;5.8679,.8585,0;.8707,2.0185,0;4.7536,-4.7779,0;4.7575,-3.2709,0;7.171,1.6003,0;-.4338,1.2576,0;2.1562,-3.2536,0;.8712,-.9993,0;3.9121,-.2597,0;5.8905,3.8636,0;1.9734,-6.5295,0;4.9303,-7.1636,0;4.1824,-7.8275,0;4.8883,-7.8695,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;7.1319,4.3502,0;8.1318,4.3405,0;7.6367,4.8453,0;3.5218,2.4527,0;3.029,3.3229,0;2.8403,2.6414,0;3.5185,-7.0797,0;4.2664,-6.4158,0;-.4673,-5.1149,0;-.2813,-4.2691,0;3.8959,-1.7625,0;

Duplicates CHEMBL5199244

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199244.sdf

Formula	C₂₉H₂₈N₄O₆S
MW	560.62
InChIKey	ZBXQWBLOQCOXEZ-GEIDHLOONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.54
logP	6.656
PSA	143.15
MR	153.429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.64314
PM7_Total_Energy_ev	-6631.47278
PM7_Electronic_Energy_ev	-62363.72569
PM7_Dipole_Debye	8.06675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	546.59
PM7_COSMO_Volue_cubic_ang	634.86
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	7.255
PM7_Global_Hardness_ev	3.6275
PM7_Global_Softness_ev	0.27567195037904896
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-0.906875
PM7_Electrophilicity_ev	3.218891281874569
OPENEYE_Name	2-(2,4-dimethoxyphenyl)-~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)-6-methoxy-quinoline-4-carboxamide
SMILES	c1cc(cc(c1c2cc(c3cc(ccc3n2)OC)C(=O)Nc4ccc5c(c4)c(cn5CC)S(=O)(=O)N)OC)OC
Canonical_SMILES	COc1ccc2c(c1)c(cc(n2)c1ccc(cc1OC)OC)C(=O)Nc1ccc2c(c1)c(cn2CC)S(=O)(=O)N
InChI	1/C29H28N4O6S/c1-5-33-16-28(40(30,35)36)23-12-17(6-11-26(23)33)31-29(34)22-15-25(20-9-7-19(38-3)14-27(20)39-4)32-24-10-8-18(37-2)13-21(22)24/h6-16H,5H2,1-4H3,(H,31,34)(H2,30,35,36)/f/h31H,30H2
InChI_3D	1S/C29H28N4O6S/c1-5-33-16-28(40(30,35)36)23-12-17(6-11-26(23)33)31-29(34)22-15-25(20-9-7-19(38-3)14-27(20)39-4)32-24-10-8-18(37-2)13-21(22)24/h6-16H,5H2,1-4H3,(H,31,34)(H2,30,35,36)
AuxInfo	1/1/N:25,26,27,28,29,4,5,6,1,2,3,7,8,10,9,11,18,19,20,14,13,15,12,16,23,17,21,22,24,32,33,30,31,34,35,36,37,38,39,40/E:(35,36)/F:m/E:m/CRV:40.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;;;;s7;s8;s1;d9s13;s2d13;s3d12;s4d7;s6d8;s5d10;s10d14;d11s12;s9s14;s15;;;;;s25;s16d23;s11s17s29;;s18s24;d24;;;s19s26;s20s27;s21s28;s22s32d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s32;s32;s33;/rC:5.8713,1.3585,0;.8707,1.5185,0;4.3223,-4.5248,0;4.3235,-3.5191,0;6.7401,1.8539,0;0,1.0089,0;2.5874,-3.5068,0;.8707,-.4993,0;3.4805,-.0073,0;5.8849,3.3636,0;2.2264,-6.0983,0;2.5764,-4.5068,0;1.7371,0,0;5.005,1.8683,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4449,-5.0164,0;3.456,-3.0101,0;;6.7512,2.8538,0;5.0074,2.8734,0;1.8232,-5.1753,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.5564,-7.4955,0;-1.732,-.0025,0;7.6318,4.3453,0;3.2754,2.8878,0;3.8924,-6.7477,0;2.6125,1.5125,0;3.2285,-5.9999,0;-.1301,-4.7457,0;3.4615,-2.0101,0;1.7295,-2.0004,0;.6317,-5.9372,0;1.0614,-3.9839,0;-.8653,-.5013,0;7.6221,3.3454,0;4.1455,3.3806,0;.8465,-4.9605,0;5.8679,.8585,0;.8707,2.0185,0;4.7536,-4.7779,0;4.7575,-3.2709,0;7.171,1.6003,0;-.4338,1.2576,0;2.1562,-3.2536,0;.8712,-.9993,0;3.9121,-.2597,0;5.8905,3.8636,0;1.9734,-6.5295,0;4.9303,-7.1636,0;4.1824,-7.8275,0;4.8883,-7.8695,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;7.1319,4.3502,0;8.1318,4.3405,0;7.6367,4.8453,0;3.5218,2.4527,0;3.029,3.3229,0;2.8403,2.6414,0;3.5185,-7.0797,0;4.2664,-6.4158,0;-.4673,-5.1149,0;-.2813,-4.2691,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5199244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199244.sdf