CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15047 (12204)

Formula C₂₅H₂₀N₆O₂S

MW 468.53

InChIKey XGKULQQVQWCASY-QBBGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 5.8674

PSA 132.13

MR 130.787

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.64286

PM7_Total_Energy_ev -5223.49889

PM7_Electronic_Energy_ev -46769.60125

PM7_Dipole_Debye 9.17093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 440.03

PM7_COSMO_Volue_cubic_ang 535.95

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 3.304187902907512

OPENEYE_Name 5-[5-phenyl-4-(2-pyridylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide

SMILES c1ccc(cc1)c2cccc3c2c(nc(n3)c4cc(cnc4)S(=O)(=O)N)NCc5ccccn5

Canonical_SMILES NS(=O)(=O)c1cncc(c1)c1nc(NCc2ccccn2)c2c(n1)cccc2c1ccccc1

InChI 1/C25H20N6O2S/c26-34(32,33)20-13-18(14-27-16-20)24-30-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(31-24)29-15-19-9-4-5-12-28-19/h1-14,16H,15H2,(H2,26,32,33)(H,29,30,31)/f/h29H,26H2

InChI_3D 1S/C25H20N6O2S/c26-34(32,33)20-13-18(14-27-16-20)24-30-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(31-24)29-15-19-9-4-5-12-28-19/h1-14,16H,15H2,(H2,26,32,33)(H,29,30,31)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,11,9,10,13,12,14,25,15,17,19,22,21,18,20,16,24,23,30,26,27,31,28,29,32,33,34/E:(2,3)(7,8)(32,33)/F:m/E:m/CRV:34.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;s5;s4;;s6;;;;d7s8;s9d16s17;d12s14;d10s16;s12d15;d11;s16;s19;s22;d14s15;d13s22;s20d24;d23s24;;s23s25;;;s21s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s30;s30;s31;/rC:.8667,-4.2581,0;-.0007,-3.7603,0;1.7343,-3.7609,0;6.0708,-2.494,0;0,1.0056,0;6.0766,-3.494,0;-.0003,-2.7551,0;1.7347,-2.7557,0;;.8679,1.5135,0;5.2048,-1.9939,0;5.2063,1.0097,0;5.2075,-3.9991,0;4.3405,2.5134,0;6.0755,2.5114,0;1.7371,0,0;.8673,-2.2477,0;.8679,-.4977,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0744,1.5062,0;4.3357,-2.499,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4697,-1.999,0;5.2086,3.0201,0;4.3327,-3.5042,0;2.6012,1.5123,0;3.4748,.0023,0;7.8038,.5017,0;2.6037,-1.4989,0;7.4413,1.8687,0;6.4369,.1392,0;6.9391,1.004,0;.8665,-4.7581,0;-.4334,-4.0108,0;2.1669,-4.0116,0;6.5031,-2.2427,0;-.4337,1.2543,0;6.5107,-3.7421,0;-.434,-2.5063,0;2.1685,-2.5071,0;-.4326,-.2506,0;.8679,2.0135,0;5.2041,-1.4939,0;5.2057,.5097,0;5.2104,-4.4991,0;3.907,2.7626,0;6.5095,2.7596,0;3.2197,-2.432,0;3.7197,-1.566,0;8.2375,.7506,0;7.8025,.0017,0;2.1707,-1.7489,0;

Duplicates DB15047

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15047.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15047.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15047.sdf

Formula	C₂₅H₂₀N₆O₂S
MW	468.53
InChIKey	XGKULQQVQWCASY-QBBGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	5.8674
PSA	132.13
MR	130.787
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.64286
PM7_Total_Energy_ev	-5223.49889
PM7_Electronic_Energy_ev	-46769.60125
PM7_Dipole_Debye	9.17093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	440.03
PM7_COSMO_Volue_cubic_ang	535.95
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	3.304187902907512
OPENEYE_Name	5-[5-phenyl-4-(2-pyridylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide
SMILES	c1ccc(cc1)c2cccc3c2c(nc(n3)c4cc(cnc4)S(=O)(=O)N)NCc5ccccn5
Canonical_SMILES	NS(=O)(=O)c1cncc(c1)c1nc(NCc2ccccn2)c2c(n1)cccc2c1ccccc1
InChI	1/C25H20N6O2S/c26-34(32,33)20-13-18(14-27-16-20)24-30-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(31-24)29-15-19-9-4-5-12-28-19/h1-14,16H,15H2,(H2,26,32,33)(H,29,30,31)/f/h29H,26H2
InChI_3D	1S/C25H20N6O2S/c26-34(32,33)20-13-18(14-27-16-20)24-30-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(31-24)29-15-19-9-4-5-12-28-19/h1-14,16H,15H2,(H2,26,32,33)(H,29,30,31)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,11,9,10,13,12,14,25,15,17,19,22,21,18,20,16,24,23,30,26,27,31,28,29,32,33,34/E:(2,3)(7,8)(32,33)/F:m/E:m/CRV:34.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;s5;s4;;s6;;;;d7s8;s9d16s17;d12s14;d10s16;s12d15;d11;s16;s19;s22;d14s15;d13s22;s20d24;d23s24;;s23s25;;;s21s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s30;s30;s31;/rC:.8667,-4.2581,0;-.0007,-3.7603,0;1.7343,-3.7609,0;6.0708,-2.494,0;0,1.0056,0;6.0766,-3.494,0;-.0003,-2.7551,0;1.7347,-2.7557,0;;.8679,1.5135,0;5.2048,-1.9939,0;5.2063,1.0097,0;5.2075,-3.9991,0;4.3405,2.5134,0;6.0755,2.5114,0;1.7371,0,0;.8673,-2.2477,0;.8679,-.4977,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0744,1.5062,0;4.3357,-2.499,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4697,-1.999,0;5.2086,3.0201,0;4.3327,-3.5042,0;2.6012,1.5123,0;3.4748,.0023,0;7.8038,.5017,0;2.6037,-1.4989,0;7.4413,1.8687,0;6.4369,.1392,0;6.9391,1.004,0;.8665,-4.7581,0;-.4334,-4.0108,0;2.1669,-4.0116,0;6.5031,-2.2427,0;-.4337,1.2543,0;6.5107,-3.7421,0;-.434,-2.5063,0;2.1685,-2.5071,0;-.4326,-.2506,0;.8679,2.0135,0;5.2041,-1.4939,0;5.2057,.5097,0;5.2104,-4.4991,0;3.907,2.7626,0;6.5095,2.7596,0;3.2197,-2.432,0;3.7197,-1.566,0;8.2375,.7506,0;7.8025,.0017,0;2.1707,-1.7489,0;
Duplicates	DB15047
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15047.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15047.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15047.sdf