CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199017 (2541964)

Formula C₁₈H₂₀F₃N₃O

MW 351.38

InChIKey PVLHIPALZBBIQT-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

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 3.42

logP 3.7887

PSA 38.13

MR 89.348

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.99973

PM7_Total_Energy_ev -4730.87532

PM7_Electronic_Energy_ev -34941.82776

PM7_Dipole_Debye 3.21421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 347.03

PM7_COSMO_Volue_cubic_ang 404.88

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 2.333314828699965

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

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

Canonical_SMILES O=C(N(c1ccccc1)C)Cn1nc2c(c1C(F)(F)F)C(CC2)(C)C

InChI 1/C18H20F3N3O/c1-17(2)10-9-13-15(17)16(18(19,20)21)24(22-13)11-14(25)23(3)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3

InChI_3D 1S/C18H20F3N3O/c1-17(2)10-9-13-15(17)16(18(19,20)21)24(22-13)11-14(25)23(3)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,11,12,17,7,8,10,6,9,13,18,23,24,25,19,21,20,22/E:(1,2)(5,6)(7,8)(19,20,21)/rA:45nCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s8;s11;s6s12;s13;s13;;s10;s9;d8;s9s17s19;s7s10s16;d10;s18;s18;s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:3.7189,4.1047,0;4.719,4.1025,0;3.2121,3.2426,0;5.2172,3.2295,0;3.7103,2.3696,0;1.5368,-.5071,0;4.7154,2.3586,0;1.5414,.493,0;2.4863,-.821,0;5.0784,-.0249,0;.5917,.8064,0;;.5843,-.8117,0;.9869,-1.7271,0;-.9351,-1.6799,0;6.5827,.8336,0;4.0784,-.0198,0;3.0185,-2.4881,0;2.4946,.7971,0;3.0784,-.0148,0;5.5827,.8386,0;5.574,-.8934,0;3.9712,-2.184,0;2.0659,-2.7922,0;3.3227,-3.4407,0;3.4711,4.5389,0;4.9705,4.5346,0;2.7121,3.2458,0;5.7172,3.2284,0;3.4568,1.9385,0;.1599,1.0584,0;.7972,1.2622,0;-.3731,-.3329,0;-.37,.3363,0;1.4446,-1.5258,0;.5292,-1.9284,0;1.1881,-2.1848,0;-.6871,-2.114,0;-1.1832,-1.2458,0;-1.3693,-1.928,0;6.5802,.3336,0;6.5852,1.3336,0;7.0827,.8311,0;4.0759,-.5198,0;4.0809,.4802,0;

Duplicates CHEMBL5199017

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199017.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199017.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199017.sdf

Formula	C₁₈H₂₀F₃N₃O
MW	351.38
InChIKey	PVLHIPALZBBIQT-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
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	3.42
logP	3.7887
PSA	38.13
MR	89.348
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.99973
PM7_Total_Energy_ev	-4730.87532
PM7_Electronic_Energy_ev	-34941.82776
PM7_Dipole_Debye	3.21421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	347.03
PM7_COSMO_Volue_cubic_ang	404.88
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	2.333314828699965
OPENEYE_Name	2-[4,4-dimethyl-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-2-yl]-~{N}-methyl-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)N(C(=O)Cn2c(c3c(n2)CCC3(C)C)C(F)(F)F)C
Canonical_SMILES	O=C(N(c1ccccc1)C)Cn1nc2c(c1C(F)(F)F)C(CC2)(C)C
InChI	1/C18H20F3N3O/c1-17(2)10-9-13-15(17)16(18(19,20)21)24(22-13)11-14(25)23(3)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChI_3D	1S/C18H20F3N3O/c1-17(2)10-9-13-15(17)16(18(19,20)21)24(22-13)11-14(25)23(3)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,11,12,17,7,8,10,6,9,13,18,23,24,25,19,21,20,22/E:(1,2)(5,6)(7,8)(19,20,21)/rA:45nCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s8;s11;s6s12;s13;s13;;s10;s9;d8;s9s17s19;s7s10s16;d10;s18;s18;s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:3.7189,4.1047,0;4.719,4.1025,0;3.2121,3.2426,0;5.2172,3.2295,0;3.7103,2.3696,0;1.5368,-.5071,0;4.7154,2.3586,0;1.5414,.493,0;2.4863,-.821,0;5.0784,-.0249,0;.5917,.8064,0;;.5843,-.8117,0;.9869,-1.7271,0;-.9351,-1.6799,0;6.5827,.8336,0;4.0784,-.0198,0;3.0185,-2.4881,0;2.4946,.7971,0;3.0784,-.0148,0;5.5827,.8386,0;5.574,-.8934,0;3.9712,-2.184,0;2.0659,-2.7922,0;3.3227,-3.4407,0;3.4711,4.5389,0;4.9705,4.5346,0;2.7121,3.2458,0;5.7172,3.2284,0;3.4568,1.9385,0;.1599,1.0584,0;.7972,1.2622,0;-.3731,-.3329,0;-.37,.3363,0;1.4446,-1.5258,0;.5292,-1.9284,0;1.1881,-2.1848,0;-.6871,-2.114,0;-1.1832,-1.2458,0;-1.3693,-1.928,0;6.5802,.3336,0;6.5852,1.3336,0;7.0827,.8311,0;4.0759,-.5198,0;4.0809,.4802,0;
Duplicates	CHEMBL5199017
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199017.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199017.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199017.sdf