CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11794_p7 (9509)

Formula C₂₄H₂₆N₅O₃S

MW 464.56

InChIKey JZCWLJDSIRUGIN-JZWLAHLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.5851

PSA 136.96

MR 129.346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.49859

PM7_Total_Energy_ev -5283.13509

PM7_Electronic_Energy_ev -44376.13545

PM7_Dipole_Debye 40.57278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.797

PM7_LUMO_Energy_ev -4.344

PM7_COSMO_Area_square_ang 478.87

PM7_COSMO_Volue_cubic_ang 546.17

PM7_Electron_Affinity_ev 4.344

PM7_Ionization_Energy_ev 10.797

PM7_Energy_Gap_ev 6.453

PM7_Global_Hardness_ev 3.2265

PM7_Global_Softness_ev 0.3099333643266698

PM7_Chemical_Potential_ev -7.5705

PM7_Electronigativity_ev 7.5705

PM7_Back_Donation_Energy_ev -0.806625

PM7_Electrophilicity_ev 8.881523361227336

OPENEYE_Name [4-[5-[3-amino-6-(4-isopropylsulfonylphenyl)pyrazin-2-yl]isoxazol-3-yl]phenyl]methyl-methyl-ammonium

SMILES c1cc(ccc1c2cc(on2)c3c(ncc(n3)c4ccc(cc4)S(=O)(=O)C(C)C)N)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc(cc1)c1noc(c1)c1nc(cnc1N)c1ccc(cc1)S(=O)(=O)C(C)C

InChI 1/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)/p+1/fC24H26N5O3S/h26H,25H2/q+1

InChI_3D 1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)/p+1

AuxInfo 1/1/N:20,21,22,5,6,1,2,3,4,7,8,9,23,10,24,13,11,12,14,15,16,18,17,19,28,29,25,26,27,30,31,32,33/E:(1,2)(4,5)(6,7)(8,9)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s5d6;s7d8;s9s11;d10s12;;d9s17;s17;;;;s13;s20s21;s10d19;s16d17;d15;s19;s22s23;;;s18s27;s14s24d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;s28;s29;s29;/rC:5.078,-2.7255,0;3.4909,-3.4264,0;-.861,-1.5012,0;-1.7306,.0001,0;5.4841,-3.645,0;3.897,-4.3459,0;-1.7309,-2.005,0;-2.6005,-.5037,0;2.7003,-1.4961,0;0,1.0051,0;4.0835,-2.6208,0;-.8653,-.5012,0;4.8957,-4.4599,0;-2.605,-1.5088,0;3.6795,-1.7061,0;;1.7348,0,0;2.6001,-.5012,0;1.7348,1.0051,0;-4.8369,-1.6459,0;-3.8345,-3.3765,0;6.1077,-7.2042,0;5.2997,-5.3746,0;-4.3357,-2.5112,0;.8674,1.5126,0;.8674,-.4976,0;4.1839,-.8408,0;3.2529,1.8757,0;5.7037,-6.2894,0;-2.9691,-2.8753,0;-3.9715,-1.1447,0;3.5134,-.0928,0;-3.4703,-2.01,0;5.3726,-2.3214,0;2.9939,-3.3719,0;-.4273,-1.75,0;-1.7306,.5001,0;5.9814,-3.6973,0;3.6007,-4.7487,0;-1.7287,-2.505,0;-3.0331,-.253,0;2.3276,-1.8295,0;-.4337,1.2538,0;-5.2695,-1.8965,0;-4.4042,-1.3953,0;-5.0875,-1.2132,0;-3.4018,-3.1259,0;-4.2671,-3.6271,0;-3.5839,-3.8092,0;6.565,-7.0022,0;5.6503,-7.4062,0;6.3097,-7.6616,0;5.7571,-5.1727,0;4.8423,-5.5766,0;-4.7683,-2.7618,0;3.2543,2.3757,0;3.6852,1.6245,0;5.2463,-6.4914,0;6.161,-6.0874,0;

Duplicates DB11794_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11794_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11794_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11794_p7.sdf

Formula	C₂₄H₂₆N₅O₃S
MW	464.56
InChIKey	JZCWLJDSIRUGIN-JZWLAHLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.5851
PSA	136.96
MR	129.346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.49859
PM7_Total_Energy_ev	-5283.13509
PM7_Electronic_Energy_ev	-44376.13545
PM7_Dipole_Debye	40.57278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.797
PM7_LUMO_Energy_ev	-4.344
PM7_COSMO_Area_square_ang	478.87
PM7_COSMO_Volue_cubic_ang	546.17
PM7_Electron_Affinity_ev	4.344
PM7_Ionization_Energy_ev	10.797
PM7_Energy_Gap_ev	6.453
PM7_Global_Hardness_ev	3.2265
PM7_Global_Softness_ev	0.3099333643266698
PM7_Chemical_Potential_ev	-7.5705
PM7_Electronigativity_ev	7.5705
PM7_Back_Donation_Energy_ev	-0.806625
PM7_Electrophilicity_ev	8.881523361227336
OPENEYE_Name	[4-[5-[3-amino-6-(4-isopropylsulfonylphenyl)pyrazin-2-yl]isoxazol-3-yl]phenyl]methyl-methyl-ammonium
SMILES	c1cc(ccc1c2cc(on2)c3c(ncc(n3)c4ccc(cc4)S(=O)(=O)C(C)C)N)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc(cc1)c1noc(c1)c1nc(cnc1N)c1ccc(cc1)S(=O)(=O)C(C)C
InChI	1/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)/p+1/fC24H26N5O3S/h26H,25H2/q+1
InChI_3D	1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)/p+1
AuxInfo	1/1/N:20,21,22,5,6,1,2,3,4,7,8,9,23,10,24,13,11,12,14,15,16,18,17,19,28,29,25,26,27,30,31,32,33/E:(1,2)(4,5)(6,7)(8,9)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s5d6;s7d8;s9s11;d10s12;;d9s17;s17;;;;s13;s20s21;s10d19;s16d17;d15;s19;s22s23;;;s18s27;s14s24d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;s28;s29;s29;/rC:5.078,-2.7255,0;3.4909,-3.4264,0;-.861,-1.5012,0;-1.7306,.0001,0;5.4841,-3.645,0;3.897,-4.3459,0;-1.7309,-2.005,0;-2.6005,-.5037,0;2.7003,-1.4961,0;0,1.0051,0;4.0835,-2.6208,0;-.8653,-.5012,0;4.8957,-4.4599,0;-2.605,-1.5088,0;3.6795,-1.7061,0;;1.7348,0,0;2.6001,-.5012,0;1.7348,1.0051,0;-4.8369,-1.6459,0;-3.8345,-3.3765,0;6.1077,-7.2042,0;5.2997,-5.3746,0;-4.3357,-2.5112,0;.8674,1.5126,0;.8674,-.4976,0;4.1839,-.8408,0;3.2529,1.8757,0;5.7037,-6.2894,0;-2.9691,-2.8753,0;-3.9715,-1.1447,0;3.5134,-.0928,0;-3.4703,-2.01,0;5.3726,-2.3214,0;2.9939,-3.3719,0;-.4273,-1.75,0;-1.7306,.5001,0;5.9814,-3.6973,0;3.6007,-4.7487,0;-1.7287,-2.505,0;-3.0331,-.253,0;2.3276,-1.8295,0;-.4337,1.2538,0;-5.2695,-1.8965,0;-4.4042,-1.3953,0;-5.0875,-1.2132,0;-3.4018,-3.1259,0;-4.2671,-3.6271,0;-3.5839,-3.8092,0;6.565,-7.0022,0;5.6503,-7.4062,0;6.3097,-7.6616,0;5.7571,-5.1727,0;4.8423,-5.5766,0;-4.7683,-2.7618,0;3.2543,2.3757,0;3.6852,1.6245,0;5.2463,-6.4914,0;6.161,-6.0874,0;
Duplicates	DB11794_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11794_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11794_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11794_p7.sdf