CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194931 (2537587)

Formula C₂₅H₂₁N₃O₅S

MW 475.52

InChIKey BRSQMCVHVVJGGW-AEPMWGQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 3.22

logP 5.4224

PSA 128.99

MR 126.527

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.85007

PM7_Total_Energy_ev -5564.33594

PM7_Electronic_Energy_ev -48030.75582

PM7_Dipole_Debye 5.15958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -1.44

PM7_COSMO_Area_square_ang 438.91

PM7_COSMO_Volue_cubic_ang 535.99

PM7_Electron_Affinity_ev 1.44

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -5.16

PM7_Electronigativity_ev 5.16

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 3.5787096774193548

OPENEYE_Name 2-(1,3-benzodioxol-5-yl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide

SMILES c1ccc2c(c1)c(cc(n2)c3ccc4c(c3)OCO4)C(=O)NCCc5ccc(cc5)S(=O)(=O)N

Canonical_SMILES O=C(c1cc(nc2c1cccc2)c1ccc2c(c1)OCO2)NCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C25H21N3O5S/c26-34(30,31)18-8-5-16(6-9-18)11-12-27-25(29)20-14-22(28-21-4-2-1-3-19(20)21)17-7-10-23-24(13-17)33-15-32-23/h1-10,13-14H,11-12,15H2,(H,27,29)(H2,26,30,31)/f/h27H,26H2

InChI_3D 1S/C25H21N3O5S/c26-34(30,31)18-8-5-16(6-9-18)11-12-27-25(29)20-14-22(28-21-4-2-1-3-19(20)21)17-7-10-23-24(13-17)33-15-32-23/h1-10,13-14H,11-12,15H2,(H,27,29)(H2,26,30,31)

AuxInfo 1/1/N:1,2,3,7,5,6,4,9,10,8,24,25,11,12,23,16,14,20,13,15,17,21,18,19,22,27,28,26,29,30,31,32,33,34/E:(5,6)(8,9)(30,31)/F:m/E:m/CRV:34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;d3;s4d11;d12s13;s5d6;d7s13;s8;s11d18;s9d10;s12s14;s15;;s16;s24;s17d21;;s22s25;d22;;;s18s23;s19s23;s20s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s27;s27;s28;/rC:;0,1.0089,0;.8707,-.4993,0;4.3603,2.5026,0;2.5746,-5.5027,0;4.3095,-5.5124,0;.8707,1.5185,0;5.2317,3.0046,0;2.569,-6.5079,0;4.3039,-6.5176,0;5.2181,.993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4448,-5.0101,0;1.7414,1.0089,0;6.0962,2.4909,0;6.0894,1.4838,0;3.4336,-7.0204,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.6426,1.9768,0;3.4504,-4.0101,0;3.456,-3.0101,0;2.6125,1.5125,0;3.4225,-9.0204,0;3.4615,-2.0101,0;1.7295,-2.0004,0;2.4281,-8.0148,0;4.428,-8.026,0;7.0561,2.7954,0;7.0451,1.166,0;3.428,-8.0204,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7542,0;2.1433,-5.2497,0;4.7436,-5.2642,0;.8707,2.0185,0;5.235,3.5046,0;2.1338,-6.7542,0;4.7363,-6.7687,0;5.2145,.4931,0;3.9121,-.2597,0;8.0164,2.3089,0;8.0119,1.6398,0;2.9504,-4.0073,0;3.9504,-4.0129,0;2.956,-3.0073,0;3.956,-3.0129,0;2.9881,-9.268,0;3.8541,-9.2728,0;3.8959,-1.7625,0;

Duplicates CHEMBL5194931

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194931.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194931.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194931.sdf

Formula	C₂₅H₂₁N₃O₅S
MW	475.52
InChIKey	BRSQMCVHVVJGGW-AEPMWGQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	3.22
logP	5.4224
PSA	128.99
MR	126.527
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.85007
PM7_Total_Energy_ev	-5564.33594
PM7_Electronic_Energy_ev	-48030.75582
PM7_Dipole_Debye	5.15958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-1.44
PM7_COSMO_Area_square_ang	438.91
PM7_COSMO_Volue_cubic_ang	535.99
PM7_Electron_Affinity_ev	1.44
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-5.16
PM7_Electronigativity_ev	5.16
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	3.5787096774193548
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc4c(c3)OCO4)C(=O)NCCc5ccc(cc5)S(=O)(=O)N
Canonical_SMILES	O=C(c1cc(nc2c1cccc2)c1ccc2c(c1)OCO2)NCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C25H21N3O5S/c26-34(30,31)18-8-5-16(6-9-18)11-12-27-25(29)20-14-22(28-21-4-2-1-3-19(20)21)17-7-10-23-24(13-17)33-15-32-23/h1-10,13-14H,11-12,15H2,(H,27,29)(H2,26,30,31)/f/h27H,26H2
InChI_3D	1S/C25H21N3O5S/c26-34(30,31)18-8-5-16(6-9-18)11-12-27-25(29)20-14-22(28-21-4-2-1-3-19(20)21)17-7-10-23-24(13-17)33-15-32-23/h1-10,13-14H,11-12,15H2,(H,27,29)(H2,26,30,31)
AuxInfo	1/1/N:1,2,3,7,5,6,4,9,10,8,24,25,11,12,23,16,14,20,13,15,17,21,18,19,22,27,28,26,29,30,31,32,33,34/E:(5,6)(8,9)(30,31)/F:m/E:m/CRV:34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;d3;s4d11;d12s13;s5d6;d7s13;s8;s11d18;s9d10;s12s14;s15;;s16;s24;s17d21;;s22s25;d22;;;s18s23;s19s23;s20s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s27;s27;s28;/rC:;0,1.0089,0;.8707,-.4993,0;4.3603,2.5026,0;2.5746,-5.5027,0;4.3095,-5.5124,0;.8707,1.5185,0;5.2317,3.0046,0;2.569,-6.5079,0;4.3039,-6.5176,0;5.2181,.993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4448,-5.0101,0;1.7414,1.0089,0;6.0962,2.4909,0;6.0894,1.4838,0;3.4336,-7.0204,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.6426,1.9768,0;3.4504,-4.0101,0;3.456,-3.0101,0;2.6125,1.5125,0;3.4225,-9.0204,0;3.4615,-2.0101,0;1.7295,-2.0004,0;2.4281,-8.0148,0;4.428,-8.026,0;7.0561,2.7954,0;7.0451,1.166,0;3.428,-8.0204,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7542,0;2.1433,-5.2497,0;4.7436,-5.2642,0;.8707,2.0185,0;5.235,3.5046,0;2.1338,-6.7542,0;4.7363,-6.7687,0;5.2145,.4931,0;3.9121,-.2597,0;8.0164,2.3089,0;8.0119,1.6398,0;2.9504,-4.0073,0;3.9504,-4.0129,0;2.956,-3.0073,0;3.956,-3.0129,0;2.9881,-9.268,0;3.8541,-9.2728,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5194931
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194931.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194931.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194931.sdf