CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16162 (12874)

Formula C₂₆H₂₃F₄N₇O₃S

MW 589.57

InChIKey HWJYJKAURRIWJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.45

logP 4.2511

PSA 124.25

MR 139.782

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.70661

PM7_Total_Energy_ev -7729.43705

PM7_Electronic_Energy_ev -70837.56178

PM7_Dipole_Debye 8.39012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -1.254

PM7_COSMO_Area_square_ang 506.97

PM7_COSMO_Volue_cubic_ang 618.86

PM7_Electron_Affinity_ev 1.254

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -5.1895

PM7_Electronigativity_ev 5.1895

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 3.421536050057172

OPENEYE_Name [(4~{a}~{R},6~{R},8~{a}~{S})-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-4,5,7,8,8~{a},9-hexahydropyrazolo[5,4-g]isoquinolin-4~{a}-yl]-[4-(trifluoromethyl)-2-pyridyl]methanone

SMILES c1cc(ccc1n2c3c(cn2)CC4(CN(CCC4C3)S(=O)(=O)c5cnn(n5)C)C(=O)c6cc(ccn6)C(F)(F)F)F

Canonical_SMILES Fc1ccc(cc1)n1ncc2c1C[C@@H]1CCN(C[C@]1(C2)C(=O)c1nccc(c1)C(F)(F)F)S(=O)(=O)c1cnn(n1)C

InChI 1/C26H23F4N7O3S/c1-35-32-14-23(34-35)41(39,40)36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-6,8,10,13-14,17H,7,9,11-12,15H2,1H3

InChI_3D 1S/C26H23F4N7O3S/c1-35-32-14-23(34-35)41(39,40)36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-6,8,10,13-14,17H,7,9,11-12,15H2,1H3/t17-,25-/m0/s1

AuxInfo 1/0/N:25,3,4,1,2,5,20,7,21,6,19,18,8,9,22,10,23,11,13,12,14,15,16,17,24,26,37,38,39,40,27,29,28,30,32,33,31,34,35,36,41/E:(2,3)(4,5)(28,29,30)(39,40)/CRV:41.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;;;s8;s5d6;s1d2;s3d4;s6;d10;s9;s14;s10;s15;;s20;;s19s20;s17s18s22s23;;s11;s7d14;d8;d9;d16;s12s15s28;s25s29s30;s21s22;d17;;;s13;s26;s26;s26;s16s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;/rC:4.0696,2.0032,0;5.7195,1.4665,0;4.3806,2.9591,0;6.0305,2.4224,0;4.3315,-4.2689,0;2.5965,-4.2619,0;4.3356,-3.2637,0;4.4307,-1.3199,0;-2.6435,-1.6,0;3.4722,-1.0081,0;3.462,-4.7629,0;4.7406,1.2617,0;5.3626,3.1735,0;2.6006,-3.2567,0;3.4726,-.0003,0;-1.7306,-2.0082,0;1.7351,-2.7557,0;2.6037,-1.5046,0;2.6012,.5067,0;.8679,.5078,0;;.8679,-1.5035,0;1.7357,0,0;1.7371,-1.0057,0;-3.2204,-4.1264,0;3.4579,-5.7629,0;3.4702,-2.7525,0;5.0234,-.5047,0;-3.3128,-2.3449,0;-1.8308,-3.0035,0;4.4313,.3108,0;-2.8133,-3.213,0;0,-1.0057,0;.8685,-3.2547,0;-1.3665,-.6416,0;-.3641,-2.3722,0;5.6719,4.1245,0;2.4579,-5.7588,0;4.4579,-5.767,0;3.4538,-6.7629,0;-.8653,-1.5069,0;3.5806,1.8987,0;6.0534,1.0943,0;4.045,3.3298,0;6.5199,2.5247,0;4.7631,-4.5213,0;2.1628,-4.5107,0;4.7703,-3.0168,0;4.585,-1.7955,0;-2.7473,-1.1109,0;2.9242,-1.8884,0;2.2821,-1.8874,0;2.2787,.8888,0;2.9227,.8897,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;2.1696,-.2484,0;-3.6771,-3.9228,0;-2.7637,-4.3299,0;-3.4239,-4.5831,0;

Duplicates DB16162

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16162.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16162.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16162.sdf

Formula	C₂₆H₂₃F₄N₇O₃S
MW	589.57
InChIKey	HWJYJKAURRIWJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.45
logP	4.2511
PSA	124.25
MR	139.782
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.70661
PM7_Total_Energy_ev	-7729.43705
PM7_Electronic_Energy_ev	-70837.56178
PM7_Dipole_Debye	8.39012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-1.254
PM7_COSMO_Area_square_ang	506.97
PM7_COSMO_Volue_cubic_ang	618.86
PM7_Electron_Affinity_ev	1.254
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-5.1895
PM7_Electronigativity_ev	5.1895
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	3.421536050057172
OPENEYE_Name	[(4~{a}~{R},6~{R},8~{a}~{S})-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-4,5,7,8,8~{a},9-hexahydropyrazolo[5,4-g]isoquinolin-4~{a}-yl]-[4-(trifluoromethyl)-2-pyridyl]methanone
SMILES	c1cc(ccc1n2c3c(cn2)CC4(CN(CCC4C3)S(=O)(=O)c5cnn(n5)C)C(=O)c6cc(ccn6)C(F)(F)F)F
Canonical_SMILES	Fc1ccc(cc1)n1ncc2c1C[C@@H]1CCN(C[C@]1(C2)C(=O)c1nccc(c1)C(F)(F)F)S(=O)(=O)c1cnn(n1)C
InChI	1/C26H23F4N7O3S/c1-35-32-14-23(34-35)41(39,40)36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-6,8,10,13-14,17H,7,9,11-12,15H2,1H3
InChI_3D	1S/C26H23F4N7O3S/c1-35-32-14-23(34-35)41(39,40)36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-6,8,10,13-14,17H,7,9,11-12,15H2,1H3/t17-,25-/m0/s1
AuxInfo	1/0/N:25,3,4,1,2,5,20,7,21,6,19,18,8,9,22,10,23,11,13,12,14,15,16,17,24,26,37,38,39,40,27,29,28,30,32,33,31,34,35,36,41/E:(2,3)(4,5)(28,29,30)(39,40)/CRV:41.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;;;s8;s5d6;s1d2;s3d4;s6;d10;s9;s14;s10;s15;;s20;;s19s20;s17s18s22s23;;s11;s7d14;d8;d9;d16;s12s15s28;s25s29s30;s21s22;d17;;;s13;s26;s26;s26;s16s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;/rC:4.0696,2.0032,0;5.7195,1.4665,0;4.3806,2.9591,0;6.0305,2.4224,0;4.3315,-4.2689,0;2.5965,-4.2619,0;4.3356,-3.2637,0;4.4307,-1.3199,0;-2.6435,-1.6,0;3.4722,-1.0081,0;3.462,-4.7629,0;4.7406,1.2617,0;5.3626,3.1735,0;2.6006,-3.2567,0;3.4726,-.0003,0;-1.7306,-2.0082,0;1.7351,-2.7557,0;2.6037,-1.5046,0;2.6012,.5067,0;.8679,.5078,0;;.8679,-1.5035,0;1.7357,0,0;1.7371,-1.0057,0;-3.2204,-4.1264,0;3.4579,-5.7629,0;3.4702,-2.7525,0;5.0234,-.5047,0;-3.3128,-2.3449,0;-1.8308,-3.0035,0;4.4313,.3108,0;-2.8133,-3.213,0;0,-1.0057,0;.8685,-3.2547,0;-1.3665,-.6416,0;-.3641,-2.3722,0;5.6719,4.1245,0;2.4579,-5.7588,0;4.4579,-5.767,0;3.4538,-6.7629,0;-.8653,-1.5069,0;3.5806,1.8987,0;6.0534,1.0943,0;4.045,3.3298,0;6.5199,2.5247,0;4.7631,-4.5213,0;2.1628,-4.5107,0;4.7703,-3.0168,0;4.585,-1.7955,0;-2.7473,-1.1109,0;2.9242,-1.8884,0;2.2821,-1.8874,0;2.2787,.8888,0;2.9227,.8897,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;2.1696,-.2484,0;-3.6771,-3.9228,0;-2.7637,-4.3299,0;-3.4239,-4.5831,0;
Duplicates	DB16162
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16162.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16162.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16162.sdf