CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11863 (9583)

Formula C₂₅H₂₂F₃N₅O₄S

MW 545.54

InChIKey QNQZWEGMKJBHEM-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 2.54

logP 4.7654

PSA 124.33

MR 132.862

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.9123

PM7_Total_Energy_ev -7052.78371

PM7_Electronic_Energy_ev -59890.70877

PM7_Dipole_Debye 8.25814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.703

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 504.78

PM7_COSMO_Volue_cubic_ang 592.39

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 9.703

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -5.593

PM7_Electronigativity_ev 5.593

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 3.805553406326034

OPENEYE_Name 6-methyl-5-(2-methylpyrazol-3-yl)-~{N}-[(5-methylsulfonyl-2-pyridyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

SMILES c1cc(cc(c1)n2c(c(cc(c2=O)C(=O)NCc3ccc(cn3)S(=O)(=O)C)c4ccnn4C)C)C(F)(F)F

Canonical_SMILES O=C(c1cc(c(n(c1=O)c1cccc(c1)C(F)(F)F)C)c1ccnn1C)NCc1ccc(cn1)S(=O)(=O)C

InChI 1/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)/f/h30H

InChI_3D 1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)

AuxInfo 1/1/N:21,22,23,1,2,3,5,4,6,8,7,15,24,9,18,10,14,11,12,16,17,13,20,19,25,35,36,37,26,30,27,28,29,32,31,33,34,38/E:(26,27,28)(36,37)/F:m/E:m/CRV:38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;;s2d7;d3s7;s4d9;d6;s5;;s13s15;d15;d16;s17;s17;s18;;;s14;s10;s9d14;d8;s13s22s27;s11s18s19;s20s24;d19;d20;;;s25;s25;s25;s12s23d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;/rC:-7.6053,1.6009,0;-8.4707,2.1022,0;-6.7355,2.1048,0;;-.8675,.4975,0;-5.1537,7.0839,0;-7.6053,3.6061,0;-4.8434,8.0345,0;.8675,1.5027,0;-8.4751,3.1022,0;-6.7311,3.11,0;.8675,.4975,0;-4.3427,6.4963,0;-.8675,1.5027,0;-3.4773,4.995,0;-4.3427,5.4963,0;-3.4729,3.995,0;-5.2125,4.9924,0;-4.3427,3.4911,0;-2.6054,3.4976,0;-6.0778,5.4936,0;-2.5808,6.7749,0;1.2315,-.8691,0;-1.735,2.0001,0;-9.3426,3.5996,0;0,2.0104,0;-3.843,8.0392,0;-3.5318,7.084,0;-5.2169,3.9872,0;-2.6025,2.4976,0;-4.3383,2.4911,0;-1.7409,4.0001,0;2.5981,-.505,0;2.2341,.8615,0;-8.8451,4.4671,0;-9.84,2.7321,0;-10.2101,4.0971,0;1.7328,-.0038,0;-7.6053,1.1009,0;-8.9033,1.8515,0;-6.3029,1.8542,0;0,-.5,0;-1.3001,.2469,0;-5.6292,6.9294,0;-7.6075,4.1061,0;-5.138,8.4385,0;1.3012,1.7514,0;-3.0447,5.2457,0;-5.8271,5.9263,0;-6.3284,5.061,0;-6.5104,5.7443,0;-2.4262,7.2504,0;-2.7353,6.2994,0;-2.1053,6.6203,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.0348,2.2463,0;

Duplicates DB11863

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11863.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11863.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11863.sdf

Formula	C₂₅H₂₂F₃N₅O₄S
MW	545.54
InChIKey	QNQZWEGMKJBHEM-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	2.54
logP	4.7654
PSA	124.33
MR	132.862
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.9123
PM7_Total_Energy_ev	-7052.78371
PM7_Electronic_Energy_ev	-59890.70877
PM7_Dipole_Debye	8.25814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.703
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	504.78
PM7_COSMO_Volue_cubic_ang	592.39
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	9.703
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-5.593
PM7_Electronigativity_ev	5.593
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	3.805553406326034
OPENEYE_Name	6-methyl-5-(2-methylpyrazol-3-yl)-~{N}-[(5-methylsulfonyl-2-pyridyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILES	c1cc(cc(c1)n2c(c(cc(c2=O)C(=O)NCc3ccc(cn3)S(=O)(=O)C)c4ccnn4C)C)C(F)(F)F
Canonical_SMILES	O=C(c1cc(c(n(c1=O)c1cccc(c1)C(F)(F)F)C)c1ccnn1C)NCc1ccc(cn1)S(=O)(=O)C
InChI	1/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)/f/h30H
InChI_3D	1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)
AuxInfo	1/1/N:21,22,23,1,2,3,5,4,6,8,7,15,24,9,18,10,14,11,12,16,17,13,20,19,25,35,36,37,26,30,27,28,29,32,31,33,34,38/E:(26,27,28)(36,37)/F:m/E:m/CRV:38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;;s2d7;d3s7;s4d9;d6;s5;;s13s15;d15;d16;s17;s17;s18;;;s14;s10;s9d14;d8;s13s22s27;s11s18s19;s20s24;d19;d20;;;s25;s25;s25;s12s23d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;/rC:-7.6053,1.6009,0;-8.4707,2.1022,0;-6.7355,2.1048,0;;-.8675,.4975,0;-5.1537,7.0839,0;-7.6053,3.6061,0;-4.8434,8.0345,0;.8675,1.5027,0;-8.4751,3.1022,0;-6.7311,3.11,0;.8675,.4975,0;-4.3427,6.4963,0;-.8675,1.5027,0;-3.4773,4.995,0;-4.3427,5.4963,0;-3.4729,3.995,0;-5.2125,4.9924,0;-4.3427,3.4911,0;-2.6054,3.4976,0;-6.0778,5.4936,0;-2.5808,6.7749,0;1.2315,-.8691,0;-1.735,2.0001,0;-9.3426,3.5996,0;0,2.0104,0;-3.843,8.0392,0;-3.5318,7.084,0;-5.2169,3.9872,0;-2.6025,2.4976,0;-4.3383,2.4911,0;-1.7409,4.0001,0;2.5981,-.505,0;2.2341,.8615,0;-8.8451,4.4671,0;-9.84,2.7321,0;-10.2101,4.0971,0;1.7328,-.0038,0;-7.6053,1.1009,0;-8.9033,1.8515,0;-6.3029,1.8542,0;0,-.5,0;-1.3001,.2469,0;-5.6292,6.9294,0;-7.6075,4.1061,0;-5.138,8.4385,0;1.3012,1.7514,0;-3.0447,5.2457,0;-5.8271,5.9263,0;-6.3284,5.061,0;-6.5104,5.7443,0;-2.4262,7.2504,0;-2.7353,6.2994,0;-2.1053,6.6203,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.0348,2.2463,0;
Duplicates	DB11863
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11863.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11863.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11863.sdf