CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190448 (2532671)

Formula C₁₆H₁₆F₃N₃O

MW 323.32

InChIKey HJYMFWZWFSBXFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.0536

PSA 38.13

MR 79.851

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.51281

PM7_Total_Energy_ev -4430.90201

PM7_Electronic_Energy_ev -30112.55026

PM7_Dipole_Debye 3.49636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 321.66

PM7_COSMO_Volue_cubic_ang 361.45

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.5255

PM7_Electronigativity_ev 4.5255

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.3679211758584806

OPENEYE_Name ~{N}-methyl-~{N}-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-2-yl]acetamide

SMILES c1ccc(cc1)N(C(=O)Cn2c(c3c(n2)CCC3)C(F)(F)F)C

Canonical_SMILES CN(C(=O)Cn1nc2c(c1C(F)(F)F)CCC2)c1ccccc1

InChI 1/C16H16F3N3O/c1-21(11-6-3-2-4-7-11)14(23)10-22-15(16(17,18)19)12-8-5-9-13(12)20-22/h2-4,6-7H,5,8-10H2,1H3

InChI_3D 1S/C16H16F3N3O/c1-21(11-6-3-2-4-7-11)14(23)10-22-15(16(17,18)19)12-8-5-9-13(12)20-22/h2-4,6-7H,5,8-10H2,1H3

AuxInfo 1/0/N:14,1,2,3,13,4,5,11,12,15,7,6,8,10,9,16,21,22,23,17,19,18,20/E:(3,4)(6,7)(17,18,19)/rA:39nCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8;s11s12;;s10;s9;d8;s9s15s17;s7s10s14;d10;s16;s16;s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;/rC:9.3344,-.9123,0;8.8325,-1.7773,0;8.8412,-.0423,0;7.8273,-1.7722,0;7.836,-.0373,0;1.5368,-.5071,0;7.324,-.9022,0;1.5414,.493,0;2.4863,-.821,0;5.8284,-.0286,0;.5843,-.8117,0;.5917,.8064,0;;5.8196,-1.7607,0;4.8284,-.0236,0;2.7904,-1.7736,0;2.4946,.7971,0;3.0784,-.0148,0;6.324,-.8972,0;6.3327,.8349,0;3.7431,-1.4695,0;1.8378,-2.0778,0;3.0946,-2.7263,0;9.8344,-.9148,0;9.081,-2.2112,0;9.094,.3891,0;7.5764,-2.2047,0;7.5895,.3977,0;.7856,-1.2694,0;.1502,-1.0598,0;.1599,1.0584,0;.7972,1.2622,0;-.3731,-.3329,0;-.37,.3363,0;6.2514,-2.0128,0;5.3879,-1.5085,0;5.5675,-2.1924,0;4.8259,-.5236,0;4.8309,.4764,0;

Duplicates CHEMBL5190448

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190448.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190448.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190448.sdf

Formula	C₁₆H₁₆F₃N₃O
MW	323.32
InChIKey	HJYMFWZWFSBXFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.0536
PSA	38.13
MR	79.851
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.51281
PM7_Total_Energy_ev	-4430.90201
PM7_Electronic_Energy_ev	-30112.55026
PM7_Dipole_Debye	3.49636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	321.66
PM7_COSMO_Volue_cubic_ang	361.45
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.5255
PM7_Electronigativity_ev	4.5255
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.3679211758584806
OPENEYE_Name	~{N}-methyl-~{N}-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-2-yl]acetamide
SMILES	c1ccc(cc1)N(C(=O)Cn2c(c3c(n2)CCC3)C(F)(F)F)C
Canonical_SMILES	CN(C(=O)Cn1nc2c(c1C(F)(F)F)CCC2)c1ccccc1
InChI	1/C16H16F3N3O/c1-21(11-6-3-2-4-7-11)14(23)10-22-15(16(17,18)19)12-8-5-9-13(12)20-22/h2-4,6-7H,5,8-10H2,1H3
InChI_3D	1S/C16H16F3N3O/c1-21(11-6-3-2-4-7-11)14(23)10-22-15(16(17,18)19)12-8-5-9-13(12)20-22/h2-4,6-7H,5,8-10H2,1H3
AuxInfo	1/0/N:14,1,2,3,13,4,5,11,12,15,7,6,8,10,9,16,21,22,23,17,19,18,20/E:(3,4)(6,7)(17,18,19)/rA:39nCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8;s11s12;;s10;s9;d8;s9s15s17;s7s10s14;d10;s16;s16;s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;/rC:9.3344,-.9123,0;8.8325,-1.7773,0;8.8412,-.0423,0;7.8273,-1.7722,0;7.836,-.0373,0;1.5368,-.5071,0;7.324,-.9022,0;1.5414,.493,0;2.4863,-.821,0;5.8284,-.0286,0;.5843,-.8117,0;.5917,.8064,0;;5.8196,-1.7607,0;4.8284,-.0236,0;2.7904,-1.7736,0;2.4946,.7971,0;3.0784,-.0148,0;6.324,-.8972,0;6.3327,.8349,0;3.7431,-1.4695,0;1.8378,-2.0778,0;3.0946,-2.7263,0;9.8344,-.9148,0;9.081,-2.2112,0;9.094,.3891,0;7.5764,-2.2047,0;7.5895,.3977,0;.7856,-1.2694,0;.1502,-1.0598,0;.1599,1.0584,0;.7972,1.2622,0;-.3731,-.3329,0;-.37,.3363,0;6.2514,-2.0128,0;5.3879,-1.5085,0;5.5675,-2.1924,0;4.8259,-.5236,0;4.8309,.4764,0;
Duplicates	CHEMBL5190448
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190448.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190448.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190448.sdf