CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11794_p0 (9508)

Formula C₂₄H₂₅N₅O₃S

MW 463.55

InChIKey JZCWLJDSIRUGIN-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 6.0022

PSA 132.38

MR 128.088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.23847

PM7_Total_Energy_ev -5276.15084

PM7_Electronic_Energy_ev -44074.47884

PM7_Dipole_Debye 6.82882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 476.56

PM7_COSMO_Volue_cubic_ang 543.96

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 3.667991724003635

OPENEYE_Name 5-(4-isopropylsulfonylphenyl)-3-[3-[4-(methylaminomethyl)phenyl]isoxazol-5-yl]pyrazin-2-amine

SMILES c1cc(ccc1c2cc(on2)c3c(ncc(n3)c4ccc(cc4)S(=O)(=O)C(C)C)N)CNC

Canonical_SMILES CNCc1ccc(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)/f/h25H2

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)

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:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.7625,-1.5437,0;5.5807,.1817,0;-.861,-1.5012,0;-1.7306,.0001,0;6.7622,-1.4384,0;6.5804,.287,0;-1.7309,-2.005,0;-2.6005,-.5037,0;3.5129,-.093,0;0,1.0051,0;5.1769,-.7331,0;-.8653,-.5012,0;7.1762,-.5225,0;-2.605,-1.5088,0;4.1824,-.8379,0;;1.7348,0,0;2.6001,-.5012,0;1.7348,1.0051,0;-4.8369,-1.6459,0;-3.8345,-3.3765,0;9.5717,.6007,0;8.1707,-.4178,0;-4.3357,-2.5112,0;.8674,1.5126,0;.8674,-.4976,0;3.6828,-1.706,0;3.2529,1.8757,0;9.1652,-.313,0;-2.9691,-2.8753,0;-3.9715,-1.1447,0;2.7003,-1.4966,0;-3.4703,-2.01,0;5.5586,-2.0003,0;5.2862,.5857,0;-.4273,-1.75,0;-1.7306,.5001,0;7.055,-1.8437,0;6.7823,.7444,0;-1.7287,-2.505,0;-3.0331,-.253,0;3.6167,.3961,0;-.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;10.0285,.3974,0;9.1149,.8039,0;9.775,1.0575,0;8.2231,-.915,0;8.1183,.0795,0;-4.7683,-2.7618,0;3.2543,2.3757,0;3.6852,1.6245,0;9.4592,-.7174,0;

Duplicates DB11794_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11794_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11794_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11794_p0.sdf

Formula	C₂₄H₂₅N₅O₃S
MW	463.55
InChIKey	JZCWLJDSIRUGIN-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	6.0022
PSA	132.38
MR	128.088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.23847
PM7_Total_Energy_ev	-5276.15084
PM7_Electronic_Energy_ev	-44074.47884
PM7_Dipole_Debye	6.82882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	476.56
PM7_COSMO_Volue_cubic_ang	543.96
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	3.667991724003635
OPENEYE_Name	5-(4-isopropylsulfonylphenyl)-3-[3-[4-(methylaminomethyl)phenyl]isoxazol-5-yl]pyrazin-2-amine
SMILES	c1cc(ccc1c2cc(on2)c3c(ncc(n3)c4ccc(cc4)S(=O)(=O)C(C)C)N)CNC
Canonical_SMILES	CNCc1ccc(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)/f/h25H2
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)
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:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.7625,-1.5437,0;5.5807,.1817,0;-.861,-1.5012,0;-1.7306,.0001,0;6.7622,-1.4384,0;6.5804,.287,0;-1.7309,-2.005,0;-2.6005,-.5037,0;3.5129,-.093,0;0,1.0051,0;5.1769,-.7331,0;-.8653,-.5012,0;7.1762,-.5225,0;-2.605,-1.5088,0;4.1824,-.8379,0;;1.7348,0,0;2.6001,-.5012,0;1.7348,1.0051,0;-4.8369,-1.6459,0;-3.8345,-3.3765,0;9.5717,.6007,0;8.1707,-.4178,0;-4.3357,-2.5112,0;.8674,1.5126,0;.8674,-.4976,0;3.6828,-1.706,0;3.2529,1.8757,0;9.1652,-.313,0;-2.9691,-2.8753,0;-3.9715,-1.1447,0;2.7003,-1.4966,0;-3.4703,-2.01,0;5.5586,-2.0003,0;5.2862,.5857,0;-.4273,-1.75,0;-1.7306,.5001,0;7.055,-1.8437,0;6.7823,.7444,0;-1.7287,-2.505,0;-3.0331,-.253,0;3.6167,.3961,0;-.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;10.0285,.3974,0;9.1149,.8039,0;9.775,1.0575,0;8.2231,-.915,0;8.1183,.0795,0;-4.7683,-2.7618,0;3.2543,2.3757,0;3.6852,1.6245,0;9.4592,-.7174,0;
Duplicates	DB11794_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11794_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11794_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11794_p0.sdf