CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186953 (2528835)

Formula C₂₈H₂₆N₄O₅S

MW 530.6

InChIKey WIOLBSANTGEQEV-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 3.91

logP 6.6474

PSA 133.92

MR 146.937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.79586

PM7_Total_Energy_ev -6186.3908

PM7_Electronic_Energy_ev -56162.93884

PM7_Dipole_Debye 7.39547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -1.383

PM7_COSMO_Area_square_ang 521.8

PM7_COSMO_Volue_cubic_ang 599.61

PM7_Electron_Affinity_ev 1.383

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -4.9895

PM7_Electronigativity_ev 4.9895

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 3.451422466380147

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

SMILES c1ccc2c(c1)c(cc(n2)c3ccc(c(c3)OC)OC)C(=O)Nc4ccc5c(c4)c(cn5CC)S(=O)(=O)N

Canonical_SMILES COc1cc(ccc1OC)c1nc2ccccc2c(c1)C(=O)Nc1ccc2c(c1)c(cn2CC)S(=O)(=O)N

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

AuxInfo 1/1/N:25,26,27,28,1,2,3,5,4,7,6,8,10,9,11,12,15,19,13,16,14,17,23,18,20,21,22,24,31,32,29,30,33,34,35,36,37,38/E:(34,35)/F:m/E:m/CRV:38.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;;;d3;s9;s4d10;d11s13;d5s13;s6d14;s7d9;s8;s10d20;d12s14;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:;0,1.0089,0;.8707,-.4993,0;4.3603,2.4968,0;.8707,1.5185,0;4.3223,-4.5248,0;4.3235,-3.5191,0;5.2268,2.9959,0;2.5874,-3.5068,0;5.2221,.9908,0;3.4805,-.0073,0;2.2264,-6.0983,0;1.7371,0,0;2.5764,-4.5068,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4449,-5.0164,0;3.456,-3.0101,0;6.0954,2.49,0;6.0974,1.4848,0;1.8232,-5.1753,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.5564,-7.4955,0;6.9628,3.9892,0;7.8294,1.4781,0;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;6.9619,2.9892,0;6.9615,.9815,0;.8465,-4.9605,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7485,0;.8707,2.0185,0;4.7536,-4.7779,0;4.7575,-3.2709,0;5.228,3.4959,0;2.1562,-3.2536,0;5.2186,.4908,0;3.9121,-.2597,0;1.9734,-6.5295,0;4.9303,-7.1636,0;4.1824,-7.8275,0;4.8883,-7.8695,0;6.4628,3.9896,0;7.4628,3.9887,0;6.9633,4.4892,0;7.5811,1.9121,0;8.0778,1.0441,0;8.2634,1.7264,0;3.5185,-7.0797,0;4.2664,-6.4158,0;-.4673,-5.1149,0;-.2813,-4.2691,0;3.8959,-1.7625,0;

Duplicates CHEMBL5186953

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186953.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186953.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186953.sdf

Formula	C₂₈H₂₆N₄O₅S
MW	530.6
InChIKey	WIOLBSANTGEQEV-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	3.91
logP	6.6474
PSA	133.92
MR	146.937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.79586
PM7_Total_Energy_ev	-6186.3908
PM7_Electronic_Energy_ev	-56162.93884
PM7_Dipole_Debye	7.39547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-1.383
PM7_COSMO_Area_square_ang	521.8
PM7_COSMO_Volue_cubic_ang	599.61
PM7_Electron_Affinity_ev	1.383
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-4.9895
PM7_Electronigativity_ev	4.9895
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	3.451422466380147
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc(c(c3)OC)OC)C(=O)Nc4ccc5c(c4)c(cn5CC)S(=O)(=O)N
Canonical_SMILES	COc1cc(ccc1OC)c1nc2ccccc2c(c1)C(=O)Nc1ccc2c(c1)c(cn2CC)S(=O)(=O)N
InChI	1/C28H26N4O5S/c1-4-32-16-27(38(29,34)35)21-14-18(10-11-24(21)32)30-28(33)20-15-23(31-22-8-6-5-7-19(20)22)17-9-12-25(36-2)26(13-17)37-3/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)21-14-18(10-11-24(21)32)30-28(33)20-15-23(31-22-8-6-5-7-19(20)22)17-9-12-25(36-2)26(13-17)37-3/h5-16H,4H2,1-3H3,(H,30,33)(H2,29,34,35)
AuxInfo	1/1/N:25,26,27,28,1,2,3,5,4,7,6,8,10,9,11,12,15,19,13,16,14,17,23,18,20,21,22,24,31,32,29,30,33,34,35,36,37,38/E:(34,35)/F:m/E:m/CRV:38.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;;;d3;s9;s4d10;d11s13;d5s13;s6d14;s7d9;s8;s10d20;d12s14;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:;0,1.0089,0;.8707,-.4993,0;4.3603,2.4968,0;.8707,1.5185,0;4.3223,-4.5248,0;4.3235,-3.5191,0;5.2268,2.9959,0;2.5874,-3.5068,0;5.2221,.9908,0;3.4805,-.0073,0;2.2264,-6.0983,0;1.7371,0,0;2.5764,-4.5068,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4449,-5.0164,0;3.456,-3.0101,0;6.0954,2.49,0;6.0974,1.4848,0;1.8232,-5.1753,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.5564,-7.4955,0;6.9628,3.9892,0;7.8294,1.4781,0;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;6.9619,2.9892,0;6.9615,.9815,0;.8465,-4.9605,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7485,0;.8707,2.0185,0;4.7536,-4.7779,0;4.7575,-3.2709,0;5.228,3.4959,0;2.1562,-3.2536,0;5.2186,.4908,0;3.9121,-.2597,0;1.9734,-6.5295,0;4.9303,-7.1636,0;4.1824,-7.8275,0;4.8883,-7.8695,0;6.4628,3.9896,0;7.4628,3.9887,0;6.9633,4.4892,0;7.5811,1.9121,0;8.0778,1.0441,0;8.2634,1.7264,0;3.5185,-7.0797,0;4.2664,-6.4158,0;-.4673,-5.1149,0;-.2813,-4.2691,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5186953
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186953.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186953.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186953.sdf