CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195382 (2538090)

Formula C₂₈H₂₆N₄O₅S

MW 530.6

InChIKey SZJMHEQYISDBQG-KTWYIXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.68

logP 6.6474

PSA 133.92

MR 146.937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.22951

PM7_Total_Energy_ev -6186.48768

PM7_Electronic_Energy_ev -57320.52298

PM7_Dipole_Debye 8.16502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 517.54

PM7_COSMO_Volue_cubic_ang 602.98

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 3.2812534587714444

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

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

Canonical_SMILES COc1ccc2c(c1)c(cc(n2)c1ccccc1OC)C(=O)Nc1ccc2c(c1)c(cn2CC)S(=O)(=O)N

InChI 1/C28H26N4O5S/c1-4-32-16-27(38(29,34)35)22-13-17(9-12-25(22)32)30-28(33)21-15-24(19-7-5-6-8-26(19)37-3)31-23-11-10-18(36-2)14-20(21)23/h5-16H,4H2,1-3H3,(H,30,33)(H2,29,34,35)/f/h30H,29H2

InChI_3D 1S/C28H26N4O5S/c1-4-32-16-27(38(29,34)35)22-13-17(9-12-25(22)32)30-28(33)21-15-24(19-7-5-6-8-26(19)37-3)31-23-11-10-18(36-2)14-20(21)23/h5-16H,4H2,1-3H3,(H,30,33)(H2,29,34,35)

AuxInfo 1/1/N:25,26,27,28,1,2,3,7,6,8,4,5,9,10,11,12,19,20,15,14,16,13,17,23,18,21,22,24,31,32,29,30,33,34,35,36,37,38/E:(34,35)/F:m/E:m/CRV:38.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d4;;;;;s9;s10;d3;d11s14;s4d14;s5d13;s6d9;s8d10;d7s15;d12s13;s11s15;s16;;;;s25;s17d23;s12s18s28;;s19s24;d24;;;s20s26;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:5.2246,2.9974,0;6.0909,2.4978,0;4.3559,2.502,0;.8707,1.5185,0;4.3223,-4.5248,0;4.3235,-3.5191,0;6.0885,1.4926,0;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;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4449,-5.0164,0;3.456,-3.0101,0;;5.2198,.987,0;1.8232,-5.1753,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.5564,-7.4955,0;-1.732,-.0025,0;6.0822,-.5151,0;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;5.2174,-.013,0;.8465,-4.9605,0;5.2257,3.4974,0;6.5241,2.7474,0;3.9238,2.7536,0;.8707,2.0185,0;4.7536,-4.7779,0;4.7575,-3.2709,0;6.5216,1.2429,0;-.4338,1.2576,0;2.1562,-3.2536,0;.8712,-.9993,0;3.9121,-.2597,0;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;6.3332,-.0826,0;5.8312,-.9475,0;6.5146,-.7661,0;3.5185,-7.0797,0;4.2664,-6.4158,0;-.4673,-5.1149,0;-.2813,-4.2691,0;3.8959,-1.7625,0;

Duplicates CHEMBL5195382

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195382.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195382.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195382.sdf

Formula	C₂₈H₂₆N₄O₅S
MW	530.6
InChIKey	SZJMHEQYISDBQG-KTWYIXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.68
logP	6.6474
PSA	133.92
MR	146.937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.22951
PM7_Total_Energy_ev	-6186.48768
PM7_Electronic_Energy_ev	-57320.52298
PM7_Dipole_Debye	8.16502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	517.54
PM7_COSMO_Volue_cubic_ang	602.98
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	3.2812534587714444
OPENEYE_Name	~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)-6-methoxy-2-(2-methoxyphenyl)quinoline-4-carboxamide
SMILES	c1ccc(c(c1)c2cc(c3cc(ccc3n2)OC)C(=O)Nc4ccc5c(c4)c(cn5CC)S(=O)(=O)N)OC
Canonical_SMILES	COc1ccc2c(c1)c(cc(n2)c1ccccc1OC)C(=O)Nc1ccc2c(c1)c(cn2CC)S(=O)(=O)N
InChI	1/C28H26N4O5S/c1-4-32-16-27(38(29,34)35)22-13-17(9-12-25(22)32)30-28(33)21-15-24(19-7-5-6-8-26(19)37-3)31-23-11-10-18(36-2)14-20(21)23/h5-16H,4H2,1-3H3,(H,30,33)(H2,29,34,35)/f/h30H,29H2
InChI_3D	1S/C28H26N4O5S/c1-4-32-16-27(38(29,34)35)22-13-17(9-12-25(22)32)30-28(33)21-15-24(19-7-5-6-8-26(19)37-3)31-23-11-10-18(36-2)14-20(21)23/h5-16H,4H2,1-3H3,(H,30,33)(H2,29,34,35)
AuxInfo	1/1/N:25,26,27,28,1,2,3,7,6,8,4,5,9,10,11,12,19,20,15,14,16,13,17,23,18,21,22,24,31,32,29,30,33,34,35,36,37,38/E:(34,35)/F:m/E:m/CRV:38.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d4;;;;;s9;s10;d3;d11s14;s4d14;s5d13;s6d9;s8d10;d7s15;d12s13;s11s15;s16;;;;s25;s17d23;s12s18s28;;s19s24;d24;;;s20s26;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:5.2246,2.9974,0;6.0909,2.4978,0;4.3559,2.502,0;.8707,1.5185,0;4.3223,-4.5248,0;4.3235,-3.5191,0;6.0885,1.4926,0;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;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4449,-5.0164,0;3.456,-3.0101,0;;5.2198,.987,0;1.8232,-5.1753,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.5564,-7.4955,0;-1.732,-.0025,0;6.0822,-.5151,0;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;5.2174,-.013,0;.8465,-4.9605,0;5.2257,3.4974,0;6.5241,2.7474,0;3.9238,2.7536,0;.8707,2.0185,0;4.7536,-4.7779,0;4.7575,-3.2709,0;6.5216,1.2429,0;-.4338,1.2576,0;2.1562,-3.2536,0;.8712,-.9993,0;3.9121,-.2597,0;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;6.3332,-.0826,0;5.8312,-.9475,0;6.5146,-.7661,0;3.5185,-7.0797,0;4.2664,-6.4158,0;-.4673,-5.1149,0;-.2813,-4.2691,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5195382
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195382.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195382.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195382.sdf