CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15232 (12326)

Formula C₂₆H₂₄F₃N₇O₃S

MW 571.58

InChIKey PRAAPINBUWJLGA-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.17

logP 4.6955

PSA 160.12

MR 141.45

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.83585

PM7_Total_Energy_ev -7279.2612

PM7_Electronic_Energy_ev -57530.21733

PM7_Dipole_Debye 5.75617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -1.482

PM7_COSMO_Area_square_ang 566.63

PM7_COSMO_Volue_cubic_ang 633.54

PM7_Electron_Affinity_ev 1.482

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -5.5185

PM7_Electronigativity_ev 5.5185

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 3.772307971014493

OPENEYE_Name ~{N}-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

SMILES c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)NC(=O)Cc4cccc(c4)OC(F)(F)F

Canonical_SMILES O=C(Nc1ccc(nn1)CCCCc1nnc(s1)NC(=O)Cc1ccccn1)Cc1cccc(c1)OC(F)(F)F

InChI 1/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)/f/h31-32H

InChI_3D 1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)

AuxInfo 1/1/N:24,25,1,3,2,4,22,6,5,23,7,8,10,9,20,21,11,14,13,12,15,18,19,16,17,26,37,38,39,27,32,33,28,29,30,31,34,35,36,40/E:(27,28,29)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;d7;;s3;s4d9;d5s9;d6;s7;s8;;;;;s11s18;s13s19;s14;s16;s22;s23s24;;d10s13;d14;d15s28;d16;d17s30;s15s18;s17s19;d18;d19;s12s26;s26;s26;s26;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;s33;/rC:;7.9447,16.8478,0;-.8675,.4975,0;7.5337,15.9361,0;8.9452,16.9452,0;.8675,.4975,0;7.6166,9.8505,0;8.0278,10.7621,0;9.1134,15.2184,0;-.8675,1.5027,0;8.113,15.1209,0;9.5346,16.1311,0;.8675,1.5027,0;6.6163,9.7531,0;7.4485,11.5771,0;4.5608,5.1951,0;3.4729,3.995,0;7.283,13.3013,0;2.6025,2.4976,0;7.698,14.2111,0;1.735,2.0001,0;6.2052,8.8415,0;4.9719,6.1067,0;5.7941,7.9299,0;5.383,7.0183,0;11.69,17.2112,0;0,2.0104,0;6.0271,10.5672,0;6.4481,11.4797,0;5.0566,4.3249,0;4.384,3.5829,0;7.8635,12.487,0;2.6054,3.4976,0;6.2876,13.2057,0;3.467,1.995,0;11.2764,16.3008,0;10.7796,17.6249,0;12.6005,16.7976,0;12.1037,18.1217,0;3.5774,4.9899,0;0,-.5,0;7.6533,17.2541,0;-1.3001,.2469,0;7.036,15.8876,0;9.1507,17.4011,0;1.3001,.2469,0;7.908,9.4442,0;8.5255,10.8105,0;9.4031,14.8108,0;-1.3012,1.7514,0;8.1529,14.0036,0;7.2431,14.4186,0;1.4863,2.4339,0;1.9837,1.5664,0;6.661,8.636,0;5.7494,9.0471,0;4.5161,6.3123,0;5.4277,5.9012,0;6.2499,7.7244,0;5.3383,8.1355,0;4.9272,7.2239,0;5.8388,6.8128,0;8.3612,12.5347,0;2.1732,3.7489,0;

Duplicates DB15232

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15232.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15232.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15232.sdf

Formula	C₂₆H₂₄F₃N₇O₃S
MW	571.58
InChIKey	PRAAPINBUWJLGA-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.17
logP	4.6955
PSA	160.12
MR	141.45
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.83585
PM7_Total_Energy_ev	-7279.2612
PM7_Electronic_Energy_ev	-57530.21733
PM7_Dipole_Debye	5.75617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-1.482
PM7_COSMO_Area_square_ang	566.63
PM7_COSMO_Volue_cubic_ang	633.54
PM7_Electron_Affinity_ev	1.482
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-5.5185
PM7_Electronigativity_ev	5.5185
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	3.772307971014493
OPENEYE_Name	~{N}-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILES	c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)NC(=O)Cc4cccc(c4)OC(F)(F)F
Canonical_SMILES	O=C(Nc1ccc(nn1)CCCCc1nnc(s1)NC(=O)Cc1ccccn1)Cc1cccc(c1)OC(F)(F)F
InChI	1/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)/f/h31-32H
InChI_3D	1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
AuxInfo	1/1/N:24,25,1,3,2,4,22,6,5,23,7,8,10,9,20,21,11,14,13,12,15,18,19,16,17,26,37,38,39,27,32,33,28,29,30,31,34,35,36,40/E:(27,28,29)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;d7;;s3;s4d9;d5s9;d6;s7;s8;;;;;s11s18;s13s19;s14;s16;s22;s23s24;;d10s13;d14;d15s28;d16;d17s30;s15s18;s17s19;d18;d19;s12s26;s26;s26;s26;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;s33;/rC:;7.9447,16.8478,0;-.8675,.4975,0;7.5337,15.9361,0;8.9452,16.9452,0;.8675,.4975,0;7.6166,9.8505,0;8.0278,10.7621,0;9.1134,15.2184,0;-.8675,1.5027,0;8.113,15.1209,0;9.5346,16.1311,0;.8675,1.5027,0;6.6163,9.7531,0;7.4485,11.5771,0;4.5608,5.1951,0;3.4729,3.995,0;7.283,13.3013,0;2.6025,2.4976,0;7.698,14.2111,0;1.735,2.0001,0;6.2052,8.8415,0;4.9719,6.1067,0;5.7941,7.9299,0;5.383,7.0183,0;11.69,17.2112,0;0,2.0104,0;6.0271,10.5672,0;6.4481,11.4797,0;5.0566,4.3249,0;4.384,3.5829,0;7.8635,12.487,0;2.6054,3.4976,0;6.2876,13.2057,0;3.467,1.995,0;11.2764,16.3008,0;10.7796,17.6249,0;12.6005,16.7976,0;12.1037,18.1217,0;3.5774,4.9899,0;0,-.5,0;7.6533,17.2541,0;-1.3001,.2469,0;7.036,15.8876,0;9.1507,17.4011,0;1.3001,.2469,0;7.908,9.4442,0;8.5255,10.8105,0;9.4031,14.8108,0;-1.3012,1.7514,0;8.1529,14.0036,0;7.2431,14.4186,0;1.4863,2.4339,0;1.9837,1.5664,0;6.661,8.636,0;5.7494,9.0471,0;4.5161,6.3123,0;5.4277,5.9012,0;6.2499,7.7244,0;5.3383,8.1355,0;4.9272,7.2239,0;5.8388,6.8128,0;8.3612,12.5347,0;2.1732,3.7489,0;
Duplicates	DB15232
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15232.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15232.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15232.sdf