CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190040 (2532208)

Formula C₂₄H₂₂N₆O₃S

MW 474.54

InChIKey BNGHGURIVRPDJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.9447

PSA 116.77

MR 135.615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.66549

PM7_Total_Energy_ev -5422.83156

PM7_Electronic_Energy_ev -48618.33958

PM7_Dipole_Debye 7.63525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.946

PM7_COSMO_Area_square_ang 439.81

PM7_COSMO_Volue_cubic_ang 534.99

PM7_Electron_Affinity_ev 1.946

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 6.975

PM7_Global_Hardness_ev 3.4875

PM7_Global_Softness_ev 0.2867383512544803

PM7_Chemical_Potential_ev -5.4335

PM7_Electronigativity_ev 5.4335

PM7_Back_Donation_Energy_ev -0.871875

PM7_Electrophilicity_ev 4.232677025089606

OPENEYE_Name ~{N}-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]quinoline-8-sulfonamide

SMILES c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O)N4CCN(CC4)c5cnccn5

Canonical_SMILES O=C(c1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2)N1CCN(CC1)c1nccnc1

InChI 1/C24H22N6O3S/c31-24(30-15-13-29(14-16-30)22-17-25-11-12-26-22)19-6-8-20(9-7-19)28-34(32,33)21-5-1-3-18-4-2-10-27-23(18)21/h1-12,17,28H,13-16H2

InChI_3D 1S/C24H22N6O3S/c31-24(30-15-13-29(14-16-30)22-17-25-11-12-26-22)19-6-8-20(9-7-19)28-34(32,33)21-5-1-3-18-4-2-10-27-23(18)21/h1-12,17,28H,13-16H2

AuxInfo 1/0/N:1,2,3,4,9,5,6,7,8,10,11,12,21,22,23,24,13,14,15,17,18,19,16,20,25,27,26,30,28,29,31,32,33,34/E:(6,7)(8,9)(13,14)(15,16)(32,33)/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;s2;;d11;;s3s4;s5d6;d14;s7d8;d9s16;s13;s15;;;s21;s22;s11d13;d10s16;s12d19;s19s21s22;s20s23s24;s17;d20;;;s18s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s30;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;4.1302,4.3987,0;3.2627,5.9012,0;3.2597,3.8961,0;2.3922,5.3986,0;0,1.0089,0;3.4848,1.0014,0;5.634,12.2888,0;6.5059,11.7888,0;4.771,10.7839,0;1.7371,0,0;4.1273,5.3987,0;1.7414,1.0089,0;2.3862,4.3935,0;.8707,1.5185,0;5.6428,10.2839,0;5.6428,6.2737,0;6.5102,8.7863,0;4.7754,8.7863,0;6.5102,7.7812,0;4.7754,7.7812,0;4.7708,11.7839,0;2.6125,1.5125,0;6.5146,10.7839,0;5.6428,9.2839,0;5.6428,7.2737,0;.8707,3.5185,0;6.5089,5.7737,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;4.5636,4.1493,0;3.2634,6.4012,0;3.2612,3.3961,0;1.9599,5.6499,0;-.4338,1.2576,0;3.9191,1.2491,0;5.6319,12.7888,0;6.9375,12.0413,0;4.3383,10.5333,0;6.6804,9.2565,0;7.0027,8.6999,0;4.283,8.6999,0;4.6053,9.2565,0;7.0025,7.869,0;6.6831,7.312,0;4.6026,7.312,0;4.2832,7.869,0;.4377,3.7685,0;

Duplicates CHEMBL5190040

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190040.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190040.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190040.sdf

Formula	C₂₄H₂₂N₆O₃S
MW	474.54
InChIKey	BNGHGURIVRPDJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.9447
PSA	116.77
MR	135.615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.66549
PM7_Total_Energy_ev	-5422.83156
PM7_Electronic_Energy_ev	-48618.33958
PM7_Dipole_Debye	7.63525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.946
PM7_COSMO_Area_square_ang	439.81
PM7_COSMO_Volue_cubic_ang	534.99
PM7_Electron_Affinity_ev	1.946
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	6.975
PM7_Global_Hardness_ev	3.4875
PM7_Global_Softness_ev	0.2867383512544803
PM7_Chemical_Potential_ev	-5.4335
PM7_Electronigativity_ev	5.4335
PM7_Back_Donation_Energy_ev	-0.871875
PM7_Electrophilicity_ev	4.232677025089606
OPENEYE_Name	~{N}-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]quinoline-8-sulfonamide
SMILES	c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O)N4CCN(CC4)c5cnccn5
Canonical_SMILES	O=C(c1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2)N1CCN(CC1)c1nccnc1
InChI	1/C24H22N6O3S/c31-24(30-15-13-29(14-16-30)22-17-25-11-12-26-22)19-6-8-20(9-7-19)28-34(32,33)21-5-1-3-18-4-2-10-27-23(18)21/h1-12,17,28H,13-16H2
InChI_3D	1S/C24H22N6O3S/c31-24(30-15-13-29(14-16-30)22-17-25-11-12-26-22)19-6-8-20(9-7-19)28-34(32,33)21-5-1-3-18-4-2-10-27-23(18)21/h1-12,17,28H,13-16H2
AuxInfo	1/0/N:1,2,3,4,9,5,6,7,8,10,11,12,21,22,23,24,13,14,15,17,18,19,16,20,25,27,26,30,28,29,31,32,33,34/E:(6,7)(8,9)(13,14)(15,16)(32,33)/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;s2;;d11;;s3s4;s5d6;d14;s7d8;d9s16;s13;s15;;;s21;s22;s11d13;d10s16;s12d19;s19s21s22;s20s23s24;s17;d20;;;s18s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s30;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;4.1302,4.3987,0;3.2627,5.9012,0;3.2597,3.8961,0;2.3922,5.3986,0;0,1.0089,0;3.4848,1.0014,0;5.634,12.2888,0;6.5059,11.7888,0;4.771,10.7839,0;1.7371,0,0;4.1273,5.3987,0;1.7414,1.0089,0;2.3862,4.3935,0;.8707,1.5185,0;5.6428,10.2839,0;5.6428,6.2737,0;6.5102,8.7863,0;4.7754,8.7863,0;6.5102,7.7812,0;4.7754,7.7812,0;4.7708,11.7839,0;2.6125,1.5125,0;6.5146,10.7839,0;5.6428,9.2839,0;5.6428,7.2737,0;.8707,3.5185,0;6.5089,5.7737,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;4.5636,4.1493,0;3.2634,6.4012,0;3.2612,3.3961,0;1.9599,5.6499,0;-.4338,1.2576,0;3.9191,1.2491,0;5.6319,12.7888,0;6.9375,12.0413,0;4.3383,10.5333,0;6.6804,9.2565,0;7.0027,8.6999,0;4.283,8.6999,0;4.6053,9.2565,0;7.0025,7.869,0;6.6831,7.312,0;4.6026,7.312,0;4.2832,7.869,0;.4377,3.7685,0;
Duplicates	CHEMBL5190040
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190040.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190040.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190040.sdf