CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16241 (12943)

Formula C₂₂H₁₈F₃N₅O

MW 425.42

InChIKey LSYANGLAZUZYFX-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.04618

PSA 83.6

MR 106.633

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.54723

PM7_Total_Energy_ev -5566.29764

PM7_Electronic_Energy_ev -42059.36732

PM7_Dipole_Debye 3.48563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 433.13

PM7_COSMO_Volue_cubic_ang 488.7

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.386166932907348

OPENEYE_Name ~{N}-[1-[(5-cyano-2-pyridyl)methyl]pyrazol-3-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide

SMILES C(#N)c1ccc(nc1)Cn2ccc(n2)NC(=O)Cc3ccc(cc3)C4(CC4)C(F)(F)F

Canonical_SMILES N#Cc1ccc(nc1)Cn1ccc(n1)NC(=O)Cc1ccc(cc1)C1(CC1)C(F)(F)F

InChI 1/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)/f/h28H

InChI_3D 1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)

AuxInfo 1/1/N:5,6,2,3,4,7,8,17,18,10,20,1,9,21,13,11,12,14,15,16,19,22,29,30,31,23,24,27,25,26,28/E:(1,2)(4,5)(8,9)(23,24,25)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;;;d8;s1s2d9;s3d4;s5d6;s7;s8;;;s17;s12s17s18;s13s16;s14;s19;t1;s9d14;d15;s10s21s25;s15s16;d16;s22;s22;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s20;s20;s21;s21;s27;/rC:1.7328,-.0038,0;;-5.751,8.267,0;-7.3326,7.5537,0;-5.3377,7.3506,0;-6.9194,6.6374,0;-.8675,.4975,0;-4.19,2.8298,0;.8675,1.5027,0;-3.5167,2.0884,0;.8675,.4975,0;-6.7463,8.3639,0;-5.9198,6.5312,0;-.8675,1.5027,0;-3.6916,3.6966,0;-5.0977,4.708,0;-6.6382,10.524,0;-7.5389,10.9584,0;-7.4657,9.9592,0;-5.5088,5.6196,0;-1.735,2.0001,0;-9.162,9.5289,0;2.5981,-.505,0;0,2.0104,0;-2.7115,3.4962,0;-2.6025,2.4976,0;-4.1027,4.6082,0;-5.6816,3.8962,0;-8.9161,8.5596,0;-9.4078,10.4982,0;-10.1313,9.2831,0;0,-.5,0;-5.4596,8.6733,0;-7.83,7.6043,0;-4.8401,7.3022,0;-7.2125,6.2323,0;-1.3001,.2469,0;-4.6871,2.776,0;1.3012,1.7514,0;-3.6191,1.599,0;-6.3462,10.9299,0;-6.289,10.1661,0;-8.0363,11.0088,0;-7.403,11.4395,0;-5.053,5.8251,0;-5.9646,5.414,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.8107,5.0141,0;

Duplicates DB16241

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16241.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16241.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16241.sdf

Formula	C₂₂H₁₈F₃N₅O
MW	425.42
InChIKey	LSYANGLAZUZYFX-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.04618
PSA	83.6
MR	106.633
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.54723
PM7_Total_Energy_ev	-5566.29764
PM7_Electronic_Energy_ev	-42059.36732
PM7_Dipole_Debye	3.48563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	433.13
PM7_COSMO_Volue_cubic_ang	488.7
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.386166932907348
OPENEYE_Name	~{N}-[1-[(5-cyano-2-pyridyl)methyl]pyrazol-3-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILES	C(#N)c1ccc(nc1)Cn2ccc(n2)NC(=O)Cc3ccc(cc3)C4(CC4)C(F)(F)F
Canonical_SMILES	N#Cc1ccc(nc1)Cn1ccc(n1)NC(=O)Cc1ccc(cc1)C1(CC1)C(F)(F)F
InChI	1/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)/f/h28H
InChI_3D	1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)
AuxInfo	1/1/N:5,6,2,3,4,7,8,17,18,10,20,1,9,21,13,11,12,14,15,16,19,22,29,30,31,23,24,27,25,26,28/E:(1,2)(4,5)(8,9)(23,24,25)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;;;d8;s1s2d9;s3d4;s5d6;s7;s8;;;s17;s12s17s18;s13s16;s14;s19;t1;s9d14;d15;s10s21s25;s15s16;d16;s22;s22;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s20;s20;s21;s21;s27;/rC:1.7328,-.0038,0;;-5.751,8.267,0;-7.3326,7.5537,0;-5.3377,7.3506,0;-6.9194,6.6374,0;-.8675,.4975,0;-4.19,2.8298,0;.8675,1.5027,0;-3.5167,2.0884,0;.8675,.4975,0;-6.7463,8.3639,0;-5.9198,6.5312,0;-.8675,1.5027,0;-3.6916,3.6966,0;-5.0977,4.708,0;-6.6382,10.524,0;-7.5389,10.9584,0;-7.4657,9.9592,0;-5.5088,5.6196,0;-1.735,2.0001,0;-9.162,9.5289,0;2.5981,-.505,0;0,2.0104,0;-2.7115,3.4962,0;-2.6025,2.4976,0;-4.1027,4.6082,0;-5.6816,3.8962,0;-8.9161,8.5596,0;-9.4078,10.4982,0;-10.1313,9.2831,0;0,-.5,0;-5.4596,8.6733,0;-7.83,7.6043,0;-4.8401,7.3022,0;-7.2125,6.2323,0;-1.3001,.2469,0;-4.6871,2.776,0;1.3012,1.7514,0;-3.6191,1.599,0;-6.3462,10.9299,0;-6.289,10.1661,0;-8.0363,11.0088,0;-7.403,11.4395,0;-5.053,5.8251,0;-5.9646,5.414,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.8107,5.0141,0;
Duplicates	DB16241
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16241.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16241.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16241.sdf