CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16843 (13135)

Formula C₂₆H₂₁F₂N₅O₂S

MW 505.54

InChIKey ZJFCBQXPTQSTCZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.96

logP 6.4291

PSA 90.19

MR 134.675

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.43096

PM7_Total_Energy_ev -6103.32504

PM7_Electronic_Energy_ev -51897.48969

PM7_Dipole_Debye 3.9271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 471.39

PM7_COSMO_Volue_cubic_ang 565.51

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.9355

PM7_Electronigativity_ev 4.9355

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 3.168877357876935

OPENEYE_Name ~{N}-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]cyclopropanesulfonamide

SMILES c1cc2c(cc1c3cnn(c3)C)ncn2c4cc(cc(c4)NS(=O)(=O)C5CC5)c6ccc(cc6F)F

Canonical_SMILES Fc1ccc(c(c1)F)c1cc(cc(c1)n1cnc2c1ccc(c2)c1cnn(c1)C)NS(=O)(=O)C1CC1

InChI 1/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3

InChI_3D 1S/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3

AuxInfo 1/0/N:26,1,4,23,24,2,3,7,6,5,9,8,10,11,12,13,15,16,21,20,19,25,14,22,17,18,34,35,28,27,31,29,30,32,33,36/E:(4,5)(34,35)/CRV:36.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;s1d5;s2;d6s7s14;s10d11s13;s5;s3d17;s6d8;d7s8;s4d9;s9d14;;s23;s23s24;;d10;d12s17;s11s26s27;s12s18s19;s20;;;s21;s22;s25s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s26;s26;s26;s31;/rC:;2.2792,4.6558,0;.868,.5079,0;1.6079,5.3971,0;.868,-1.5037,0;2.3348,2.0062,0;3.6227,3.169,0;3.9858,1.4724,0;.3184,4.2361,0;-.9698,-2.5015,0;-1.7813,-1.1022,0;3.2858,-.5036,0;0,-1.0058,0;1.9685,3.6998,0;2.6397,2.9586,0;-.8653,-1.507,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;4.3007,2.427,0;.6291,5.1921,0;.9865,3.4851,0;7.8504,5.2725,0;7.4749,6.1993,0;6.858,5.4099,0;-3.446,-1.7434,0;-1.947,-2.7155,0;2.6938,-1.3184,0;-2.4513,-1.8467,0;2.6938,.311,0;6.0119,2.7932,0;7.2711,3.4371,0;5.3681,4.0524,0;-.0389,5.9363,0;.6774,2.5341,0;6.3196,3.7447,0;-.4337,.2487,0;2.7681,4.7604,0;.868,1.0079,0;1.7625,5.8726,0;.8677,-2.0037,0;1.8459,1.9016,0;3.7751,3.6452,0;4.3198,1.1003,0;-.171,4.1337,0;-.5971,-2.8349,0;-1.886,-.6132,0;3.7858,-.5036,0;8.3394,5.3772,0;7.8688,4.7729,0;7.1402,6.5708,0;7.8987,6.4646,0;6.4164,5.6443,0;-3.4976,-2.2408,0;-3.3943,-1.2461,0;-3.9433,-1.6918,0;6.347,2.4221,0;

Duplicates DB16843

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16843.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16843.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16843.sdf

Formula	C₂₆H₂₁F₂N₅O₂S
MW	505.54
InChIKey	ZJFCBQXPTQSTCZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.96
logP	6.4291
PSA	90.19
MR	134.675
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.43096
PM7_Total_Energy_ev	-6103.32504
PM7_Electronic_Energy_ev	-51897.48969
PM7_Dipole_Debye	3.9271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	471.39
PM7_COSMO_Volue_cubic_ang	565.51
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.9355
PM7_Electronigativity_ev	4.9355
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	3.168877357876935
OPENEYE_Name	~{N}-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]cyclopropanesulfonamide
SMILES	c1cc2c(cc1c3cnn(c3)C)ncn2c4cc(cc(c4)NS(=O)(=O)C5CC5)c6ccc(cc6F)F
Canonical_SMILES	Fc1ccc(c(c1)F)c1cc(cc(c1)n1cnc2c1ccc(c2)c1cnn(c1)C)NS(=O)(=O)C1CC1
InChI	1/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3
InChI_3D	1S/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3
AuxInfo	1/0/N:26,1,4,23,24,2,3,7,6,5,9,8,10,11,12,13,15,16,21,20,19,25,14,22,17,18,34,35,28,27,31,29,30,32,33,36/E:(4,5)(34,35)/CRV:36.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;s1d5;s2;d6s7s14;s10d11s13;s5;s3d17;s6d8;d7s8;s4d9;s9d14;;s23;s23s24;;d10;d12s17;s11s26s27;s12s18s19;s20;;;s21;s22;s25s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s26;s26;s26;s31;/rC:;2.2792,4.6558,0;.868,.5079,0;1.6079,5.3971,0;.868,-1.5037,0;2.3348,2.0062,0;3.6227,3.169,0;3.9858,1.4724,0;.3184,4.2361,0;-.9698,-2.5015,0;-1.7813,-1.1022,0;3.2858,-.5036,0;0,-1.0058,0;1.9685,3.6998,0;2.6397,2.9586,0;-.8653,-1.507,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;4.3007,2.427,0;.6291,5.1921,0;.9865,3.4851,0;7.8504,5.2725,0;7.4749,6.1993,0;6.858,5.4099,0;-3.446,-1.7434,0;-1.947,-2.7155,0;2.6938,-1.3184,0;-2.4513,-1.8467,0;2.6938,.311,0;6.0119,2.7932,0;7.2711,3.4371,0;5.3681,4.0524,0;-.0389,5.9363,0;.6774,2.5341,0;6.3196,3.7447,0;-.4337,.2487,0;2.7681,4.7604,0;.868,1.0079,0;1.7625,5.8726,0;.8677,-2.0037,0;1.8459,1.9016,0;3.7751,3.6452,0;4.3198,1.1003,0;-.171,4.1337,0;-.5971,-2.8349,0;-1.886,-.6132,0;3.7858,-.5036,0;8.3394,5.3772,0;7.8688,4.7729,0;7.1402,6.5708,0;7.8987,6.4646,0;6.4164,5.6443,0;-3.4976,-2.2408,0;-3.3943,-1.2461,0;-3.9433,-1.6918,0;6.347,2.4221,0;
Duplicates	DB16843
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16843.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16843.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16843.sdf