CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14976 (12155)

Formula C₂₇H₂₂F₄N₆O₃S

MW 586.57

InChIKey WANIDIGFXJFFEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.49

logP 5.0808

PSA 111.36

MR 142.305

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.4438

PM7_Total_Energy_ev -7652.34356

PM7_Electronic_Energy_ev -69509.66059

PM7_Dipole_Debye 6.81705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -1.532

PM7_COSMO_Area_square_ang 504.7

PM7_COSMO_Volue_cubic_ang 624.09

PM7_Electron_Affinity_ev 1.532

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -5.333

PM7_Electronigativity_ev 5.333

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 3.741237700605104

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

SMILES c1cc(ccc1n2c3c(cn2)CC4(C(=C3)CCN(C4)S(=O)(=O)c5cnn(c5)C)C(=O)c6cc(ccn6)C(F)(F)F)F

Canonical_SMILES Fc1ccc(cc1)n1ncc2c1C=C1CCN(C[C@]1(C2)C(=O)c1nccc(c1)C(F)(F)F)S(=O)(=O)c1cnn(c1)C

InChI 1/C27H22F4N6O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3

InChI_3D 1S/C27H22F4N6O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3/t26-/m0/s1

AuxInfo 1/0/N:26,3,4,1,2,5,22,7,23,6,18,21,8,9,10,24,11,19,12,14,13,15,17,16,20,25,27,37,38,39,40,28,30,29,31,33,32,34,35,36,41/E:(2,3)(4,5)(29,30,31)(39,40)/CRV:41.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;;;;s8;s5d6;s1d2;s3d4;s9d10;d11;s6;s16;d18;s17;s11;s19;s22;;s19s20s21s24;;s12;s7d17;d8;d9;s10s26s30;s13s16s29;s23s24;d20;;;s14;s27;s27;s27;s15s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;/rC:5.7181,-1.4708,0;4.0678,-2.0064,0;6.0284,-2.4269,0;4.3781,-2.9625,0;4.3334,4.2663,0;2.5984,4.261,0;4.3365,3.2611,0;4.4313,1.3165,0;-2.6478,1.5925,0;-1.8438,2.9962,0;3.4726,1.0054,0;3.4644,4.7611,0;4.7394,-1.2654,0;5.36,-3.1776,0;-1.7349,2.0007,0;3.4722,-.0024,0;2.6015,3.2558,0;2.6037,-.4989,0;1.7371,0,0;1.7355,2.7557,0;2.6012,1.5124,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;-3.2332,4.1151,0;3.4613,5.7611,0;3.4705,2.7507,0;5.0234,.501,0;-3.3228,2.3308,0;-2.8239,3.2027,0;4.4307,-.3142,0;0,1.0057,0;.8694,3.2556,0;-.37,2.3707,0;-1.365,.6357,0;5.6687,-4.1287,0;2.4613,5.7581,0;4.4613,5.7642,0;3.4583,6.7611,0;-.8675,1.5032,0;6.0523,-1.0988,0;3.5789,-1.9015,0;6.5177,-2.5296,0;4.0423,-3.3329,0;4.7653,4.5182,0;2.165,4.5103,0;4.771,3.0137,0;4.586,1.792,0;-2.7495,1.103,0;-1.4732,3.3319,0;2.6029,-.9989,0;2.2787,1.8945,0;2.9227,1.8954,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5458,1.8959,0;1.19,1.8959,0;-3.6894,3.9105,0;-2.777,4.3198,0;-3.4378,4.5713,0;

Duplicates DB14976

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14976.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14976.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14976.sdf

Formula	C₂₇H₂₂F₄N₆O₃S
MW	586.57
InChIKey	WANIDIGFXJFFEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.49
logP	5.0808
PSA	111.36
MR	142.305
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.4438
PM7_Total_Energy_ev	-7652.34356
PM7_Electronic_Energy_ev	-69509.66059
PM7_Dipole_Debye	6.81705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-1.532
PM7_COSMO_Area_square_ang	504.7
PM7_COSMO_Volue_cubic_ang	624.09
PM7_Electron_Affinity_ev	1.532
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-5.333
PM7_Electronigativity_ev	5.333
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	3.741237700605104
OPENEYE_Name	[(4~{a}~{R},6~{R})-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4~{a}-yl]-[4-(trifluoromethyl)-2-pyridyl]methanone
SMILES	c1cc(ccc1n2c3c(cn2)CC4(C(=C3)CCN(C4)S(=O)(=O)c5cnn(c5)C)C(=O)c6cc(ccn6)C(F)(F)F)F
Canonical_SMILES	Fc1ccc(cc1)n1ncc2c1C=C1CCN(C[C@]1(C2)C(=O)c1nccc(c1)C(F)(F)F)S(=O)(=O)c1cnn(c1)C
InChI	1/C27H22F4N6O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3
InChI_3D	1S/C27H22F4N6O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3/t26-/m0/s1
AuxInfo	1/0/N:26,3,4,1,2,5,22,7,23,6,18,21,8,9,10,24,11,19,12,14,13,15,17,16,20,25,27,37,38,39,40,28,30,29,31,33,32,34,35,36,41/E:(2,3)(4,5)(29,30,31)(39,40)/CRV:41.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;;;;s8;s5d6;s1d2;s3d4;s9d10;d11;s6;s16;d18;s17;s11;s19;s22;;s19s20s21s24;;s12;s7d17;d8;d9;s10s26s30;s13s16s29;s23s24;d20;;;s14;s27;s27;s27;s15s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;/rC:5.7181,-1.4708,0;4.0678,-2.0064,0;6.0284,-2.4269,0;4.3781,-2.9625,0;4.3334,4.2663,0;2.5984,4.261,0;4.3365,3.2611,0;4.4313,1.3165,0;-2.6478,1.5925,0;-1.8438,2.9962,0;3.4726,1.0054,0;3.4644,4.7611,0;4.7394,-1.2654,0;5.36,-3.1776,0;-1.7349,2.0007,0;3.4722,-.0024,0;2.6015,3.2558,0;2.6037,-.4989,0;1.7371,0,0;1.7355,2.7557,0;2.6012,1.5124,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;-3.2332,4.1151,0;3.4613,5.7611,0;3.4705,2.7507,0;5.0234,.501,0;-3.3228,2.3308,0;-2.8239,3.2027,0;4.4307,-.3142,0;0,1.0057,0;.8694,3.2556,0;-.37,2.3707,0;-1.365,.6357,0;5.6687,-4.1287,0;2.4613,5.7581,0;4.4613,5.7642,0;3.4583,6.7611,0;-.8675,1.5032,0;6.0523,-1.0988,0;3.5789,-1.9015,0;6.5177,-2.5296,0;4.0423,-3.3329,0;4.7653,4.5182,0;2.165,4.5103,0;4.771,3.0137,0;4.586,1.792,0;-2.7495,1.103,0;-1.4732,3.3319,0;2.6029,-.9989,0;2.2787,1.8945,0;2.9227,1.8954,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5458,1.8959,0;1.19,1.8959,0;-3.6894,3.9105,0;-2.777,4.3198,0;-3.4378,4.5713,0;
Duplicates	DB14976
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14976.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14976.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14976.sdf