CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194224 (2536814)

Formula C₂₈H₂₆N₄O₄S

MW 514.6

InChIKey NEUJAPFDFXKDNQ-KTWYIXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.12

logP 6.9472

PSA 124.69

MR 145.411

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.28851

PM7_Total_Energy_ev -5891.72588

PM7_Electronic_Energy_ev -54190.74789

PM7_Dipole_Debye 6.3082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -1.361

PM7_COSMO_Area_square_ang 510.39

PM7_COSMO_Volue_cubic_ang 592.71

PM7_Electron_Affinity_ev 1.361

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 3.4174098110061144

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

SMILES c1ccc(c(c1)c2cc(c3cc(ccc3n2)OC)C(=O)Nc4ccc5c(c4)c(cn5CC)S(=O)(=O)N)C

Canonical_SMILES COc1ccc2c(c1)c(cc(n2)c1ccccc1C)C(=O)Nc1ccc2c(c1)c(cn2CC)S(=O)(=O)N

InChI 1/C28H26N4O4S/c1-4-32-16-27(37(29,34)35)23-13-18(9-12-26(23)32)30-28(33)22-15-25(20-8-6-5-7-17(20)2)31-24-11-10-19(36-3)14-21(22)24/h5-16H,4H2,1-3H3,(H,30,33)(H2,29,34,35)/f/h30H,29H2

InChI_3D 1S/C28H26N4O4S/c1-4-32-16-27(37(29,34)35)23-13-18(9-12-26(23)32)30-28(33)22-15-25(20-8-6-5-7-17(20)2)31-24-11-10-19(36-3)14-21(22)24/h5-16H,4H2,1-3H3,(H,30,33)(H2,29,34,35)

AuxInfo 1/1/N:26,25,27,28,2,1,4,3,7,8,5,6,9,10,11,12,17,20,21,15,14,16,13,18,23,19,22,24,31,32,29,30,33,34,35,36,37/E:(34,35)/F:m/E:m/CRV:37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;;;s9;s10;d3;d11s14;d4s15;s5d14;s6d13;s7d9;s8d10;d12s13;s11s15;s16;s17;;;s26;s18d23;s12s19s28;;s20s24;d24;;;s21s27;s22s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;s31;s32;/rC:5.8761,3.3689,0;6.7424,2.8694,0;5.0074,2.8735,0;6.74,1.8642,0;.8707,1.5185,0;4.3223,-4.5248,0;4.3235,-3.5191,0;0,1.0089,0;2.5874,-3.5068,0;.8707,-.4993,0;3.4805,-.0073,0;2.2264,-6.0983,0;2.5764,-4.5068,0;1.7371,0,0;5.005,1.8683,0;2.6039,-.5053,0;5.8713,1.3585,0;1.7414,1.0089,0;3.4449,-5.0164,0;3.456,-3.0101,0;;1.8232,-5.1753,0;3.4848,1.0014,0;2.5983,-1.5053,0;5.8689,.3585,0;4.5564,-7.4955,0;-1.732,-.0025,0;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;.8465,-4.9605,0;5.8773,3.8689,0;7.1756,3.119,0;4.5753,3.1252,0;7.1731,1.6144,0;.8707,2.0185,0;4.7536,-4.7779,0;4.7575,-3.2709,0;-.4338,1.2576,0;2.1562,-3.2536,0;.8712,-.9993,0;3.9121,-.2597,0;1.9734,-6.5295,0;6.3689,.3574,0;5.3689,.3597,0;5.8677,-.1415,0;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;3.5185,-7.0797,0;4.2664,-6.4158,0;-.4673,-5.1149,0;-.2813,-4.2691,0;3.8959,-1.7625,0;

Duplicates CHEMBL5194224

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194224.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194224.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194224.sdf

Formula	C₂₈H₂₆N₄O₄S
MW	514.6
InChIKey	NEUJAPFDFXKDNQ-KTWYIXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.12
logP	6.9472
PSA	124.69
MR	145.411
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.28851
PM7_Total_Energy_ev	-5891.72588
PM7_Electronic_Energy_ev	-54190.74789
PM7_Dipole_Debye	6.3082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-1.361
PM7_COSMO_Area_square_ang	510.39
PM7_COSMO_Volue_cubic_ang	592.71
PM7_Electron_Affinity_ev	1.361
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	3.4174098110061144
OPENEYE_Name	~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)-6-methoxy-2-(o-tolyl)quinoline-4-carboxamide
SMILES	c1ccc(c(c1)c2cc(c3cc(ccc3n2)OC)C(=O)Nc4ccc5c(c4)c(cn5CC)S(=O)(=O)N)C
Canonical_SMILES	COc1ccc2c(c1)c(cc(n2)c1ccccc1C)C(=O)Nc1ccc2c(c1)c(cn2CC)S(=O)(=O)N
InChI	1/C28H26N4O4S/c1-4-32-16-27(37(29,34)35)23-13-18(9-12-26(23)32)30-28(33)22-15-25(20-8-6-5-7-17(20)2)31-24-11-10-19(36-3)14-21(22)24/h5-16H,4H2,1-3H3,(H,30,33)(H2,29,34,35)/f/h30H,29H2
InChI_3D	1S/C28H26N4O4S/c1-4-32-16-27(37(29,34)35)23-13-18(9-12-26(23)32)30-28(33)22-15-25(20-8-6-5-7-17(20)2)31-24-11-10-19(36-3)14-21(22)24/h5-16H,4H2,1-3H3,(H,30,33)(H2,29,34,35)
AuxInfo	1/1/N:26,25,27,28,2,1,4,3,7,8,5,6,9,10,11,12,17,20,21,15,14,16,13,18,23,19,22,24,31,32,29,30,33,34,35,36,37/E:(34,35)/F:m/E:m/CRV:37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;;;s9;s10;d3;d11s14;d4s15;s5d14;s6d13;s7d9;s8d10;d12s13;s11s15;s16;s17;;;s26;s18d23;s12s19s28;;s20s24;d24;;;s21s27;s22s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;s31;s32;/rC:5.8761,3.3689,0;6.7424,2.8694,0;5.0074,2.8735,0;6.74,1.8642,0;.8707,1.5185,0;4.3223,-4.5248,0;4.3235,-3.5191,0;0,1.0089,0;2.5874,-3.5068,0;.8707,-.4993,0;3.4805,-.0073,0;2.2264,-6.0983,0;2.5764,-4.5068,0;1.7371,0,0;5.005,1.8683,0;2.6039,-.5053,0;5.8713,1.3585,0;1.7414,1.0089,0;3.4449,-5.0164,0;3.456,-3.0101,0;;1.8232,-5.1753,0;3.4848,1.0014,0;2.5983,-1.5053,0;5.8689,.3585,0;4.5564,-7.4955,0;-1.732,-.0025,0;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;.8465,-4.9605,0;5.8773,3.8689,0;7.1756,3.119,0;4.5753,3.1252,0;7.1731,1.6144,0;.8707,2.0185,0;4.7536,-4.7779,0;4.7575,-3.2709,0;-.4338,1.2576,0;2.1562,-3.2536,0;.8712,-.9993,0;3.9121,-.2597,0;1.9734,-6.5295,0;6.3689,.3574,0;5.3689,.3597,0;5.8677,-.1415,0;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;3.5185,-7.0797,0;4.2664,-6.4158,0;-.4673,-5.1149,0;-.2813,-4.2691,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5194224
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194224.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194224.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194224.sdf