CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191194 (2533490)

Formula C₂₂H₁₆F₃N₅O

MW 423.4

InChIKey ODGRQFIMRBAZPO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 4

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 3.89

logP 4.38796

PSA 94.5

MR 105.093

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.99001

PM7_Total_Energy_ev -5539.66319

PM7_Electronic_Energy_ev -43070.1068

PM7_Dipole_Debye 10.54737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.837

PM7_LUMO_Energy_ev -2.027

PM7_COSMO_Area_square_ang 407.6

PM7_COSMO_Volue_cubic_ang 488.08

PM7_Electron_Affinity_ev 2.027

PM7_Ionization_Energy_ev 9.837

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -5.932

PM7_Electronigativity_ev 5.932

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 4.505585659411012

OPENEYE_Name 4-cyano-~{N}-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]propyl]benzamide

SMILES C(#N)c1ccc(cc1)C(=O)NCCCc2ccn(n2)c3ccc(c(c3)C(F)(F)F)C#N

Canonical_SMILES N#Cc1ccc(cc1)C(=O)NCCCc1ccn(n1)c1ccc(c(c1)C(F)(F)F)C#N

InChI 1/C22H16F3N5O/c23-22(24,25)20-12-19(8-7-17(20)14-27)30-11-9-18(29-30)2-1-10-28-21(31)16-5-3-15(13-26)4-6-16/h3-9,11-12H,1-2,10H2,(H,28,31)/f/h28H

InChI_3D 1S/C22H16F3N5O/c23-22(24,25)20-12-19(8-7-17(20)14-27)30-11-9-18(29-30)2-1-10-28-21(31)16-5-3-15(13-26)4-6-16/h3-9,11-12H,1-2,10H2,(H,28,31)

AuxInfo 1/1/N:20,19,3,4,6,7,5,8,9,21,11,10,1,2,12,14,13,17,16,15,18,22,29,30,31,23,24,27,25,26,28/E:(3,4)(5,6)(23,24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;d5;;;d9;s1s3d4;s2s5;s6d7;s10d13;s8d10;s9;s14;s17;s19;s20;s15;t1;t2;d17;s11s16s25;s18s21;d18;s22;s22;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s27;/rC:-8.6687,2.7546,0;5.1291,2.1857,0;-6.9766,3.1176,0;-7.5121,1.4673,0;3.9712,.8996,0;-6.0205,2.8073,0;-6.5559,1.157,0;3.0148,.5903,0;;2.4809,2.2411,0;1.0015,0,0;-7.7175,2.446,0;4.1777,1.8781,0;-5.8053,1.8255,0;3.4374,2.5504,0;2.2648,1.2595,0;-.3065,.9518,0;-4.8541,1.5169,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;3.6481,3.5279,0;-9.6199,3.0632,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-4.1112,2.1863,0;-4.6458,.5388,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;-7.0815,3.6064,0;-7.884,1.1331,0;4.3428,.565,0;-5.65,3.1431,0;-6.4532,.6677,0;2.9116,.101,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2154,2.6753,0;

Duplicates CHEMBL5191194

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191194.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191194.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191194.sdf

Formula	C₂₂H₁₆F₃N₅O
MW	423.4
InChIKey	ODGRQFIMRBAZPO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	4
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	3.89
logP	4.38796
PSA	94.5
MR	105.093
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.99001
PM7_Total_Energy_ev	-5539.66319
PM7_Electronic_Energy_ev	-43070.1068
PM7_Dipole_Debye	10.54737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.837
PM7_LUMO_Energy_ev	-2.027
PM7_COSMO_Area_square_ang	407.6
PM7_COSMO_Volue_cubic_ang	488.08
PM7_Electron_Affinity_ev	2.027
PM7_Ionization_Energy_ev	9.837
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-5.932
PM7_Electronigativity_ev	5.932
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	4.505585659411012
OPENEYE_Name	4-cyano-~{N}-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]propyl]benzamide
SMILES	C(#N)c1ccc(cc1)C(=O)NCCCc2ccn(n2)c3ccc(c(c3)C(F)(F)F)C#N
Canonical_SMILES	N#Cc1ccc(cc1)C(=O)NCCCc1ccn(n1)c1ccc(c(c1)C(F)(F)F)C#N
InChI	1/C22H16F3N5O/c23-22(24,25)20-12-19(8-7-17(20)14-27)30-11-9-18(29-30)2-1-10-28-21(31)16-5-3-15(13-26)4-6-16/h3-9,11-12H,1-2,10H2,(H,28,31)/f/h28H
InChI_3D	1S/C22H16F3N5O/c23-22(24,25)20-12-19(8-7-17(20)14-27)30-11-9-18(29-30)2-1-10-28-21(31)16-5-3-15(13-26)4-6-16/h3-9,11-12H,1-2,10H2,(H,28,31)
AuxInfo	1/1/N:20,19,3,4,6,7,5,8,9,21,11,10,1,2,12,14,13,17,16,15,18,22,29,30,31,23,24,27,25,26,28/E:(3,4)(5,6)(23,24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;d5;;;d9;s1s3d4;s2s5;s6d7;s10d13;s8d10;s9;s14;s17;s19;s20;s15;t1;t2;d17;s11s16s25;s18s21;d18;s22;s22;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s27;/rC:-8.6687,2.7546,0;5.1291,2.1857,0;-6.9766,3.1176,0;-7.5121,1.4673,0;3.9712,.8996,0;-6.0205,2.8073,0;-6.5559,1.157,0;3.0148,.5903,0;;2.4809,2.2411,0;1.0015,0,0;-7.7175,2.446,0;4.1777,1.8781,0;-5.8053,1.8255,0;3.4374,2.5504,0;2.2648,1.2595,0;-.3065,.9518,0;-4.8541,1.5169,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;3.6481,3.5279,0;-9.6199,3.0632,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-4.1112,2.1863,0;-4.6458,.5388,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;-7.0815,3.6064,0;-7.884,1.1331,0;4.3428,.565,0;-5.65,3.1431,0;-6.4532,.6677,0;2.9116,.101,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2154,2.6753,0;
Duplicates	CHEMBL5191194
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191194.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191194.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191194.sdf