CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112002 (13120)

Formula C₁₆H₁₅F₃N₂O₃

MW 340.31

InChIKey NNQDORYLSINFBC-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.5738

PSA 71.34

MR 78.3944

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.57379

PM7_Total_Energy_ev -4823.29951

PM7_Electronic_Energy_ev -31378.90337

PM7_Dipole_Debye 3.10654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 343.84

PM7_COSMO_Volue_cubic_ang 382.89

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 8.851

PM7_Global_Hardness_ev 4.4255

PM7_Global_Softness_ev 0.2259631680036154

PM7_Chemical_Potential_ev -5.2305

PM7_Electronigativity_ev 5.2305

PM7_Back_Donation_Energy_ev -1.106375

PM7_Electrophilicity_ev 3.0909648909727716

OPENEYE_Name (2~{S})-2-acetamido-2-(2-furyl)-~{N}-[[4-(trifluoromethyl)phenyl]methyl]acetamide

SMILES c1cc(oc1)C(C(=O)NCc2ccc(cc2)C(F)(F)F)NC(=O)C

Canonical_SMILES CC(=O)N[C@@H](c1ccco1)C(=O)NCc1ccc(cc1)C(F)(F)F

InChI 1/C16H15F3N2O3/c1-10(22)21-14(13-3-2-8-24-13)15(23)20-9-11-4-6-12(7-5-11)16(17,18)19/h2-8,14H,9H2,1H3,(H,20,23)(H,21,22)/f/h20-21H

InChI_3D 1S/C16H15F3N2O3/c1-10(22)21-14(13-3-2-8-24-13)15(23)20-9-11-4-6-12(7-5-11)16(17,18)19/h2-8,14H,9H2,1H3,(H,20,23)(H,21,22)/t14-/m0/s1

AuxInfo 1/1/N:13,1,6,2,3,4,5,7,14,11,8,9,10,15,12,16,22,23,24,17,18,19,20,21/E:(4,5)(6,7)(17,18,19)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;;s11;s8;s10s12;s9;s12s14;s11s15;d11;d12;s7s10;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s17;s18;/rC:;2.6843,5.5964,0;1.0334,5.0626,0;2.375,6.5529,0;.7241,6.019,0;1.0015,0,0;-.3065,.9518,0;2.0119,4.8562,0;1.3933,6.769,0;1.3133,.9518,0;3.9585,.897,0;1.9571,2.211,0;4.91,1.2047,0;2.3196,3.9047,0;2.2648,1.2595,0;1.0857,7.7205,0;2.6273,2.9532,0;3.2163,1.5672,0;3.7492,-.0809,0;.9792,2.4203,0;.5008,1.5426,0;2.0371,8.0282,0;.1342,7.4128,0;.778,8.672,0;-.2944,-.4041,0;3.173,5.4911,0;.6989,4.691,0;2.7111,6.923,0;.2349,6.1222,0;1.2949,-.4049,0;-.7821,1.1061,0;5.0638,.7289,0;4.7561,1.6804,0;5.3857,1.3585,0;1.8438,3.7508,0;2.7953,4.0585,0;2.4186,.7837,0;3.1162,2.8485,0;3.3209,2.0561,0;

Duplicates CHEMBL112002

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112002.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112002.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112002.sdf

Formula	C₁₆H₁₅F₃N₂O₃
MW	340.31
InChIKey	NNQDORYLSINFBC-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.5738
PSA	71.34
MR	78.3944
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.57379
PM7_Total_Energy_ev	-4823.29951
PM7_Electronic_Energy_ev	-31378.90337
PM7_Dipole_Debye	3.10654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	343.84
PM7_COSMO_Volue_cubic_ang	382.89
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	8.851
PM7_Global_Hardness_ev	4.4255
PM7_Global_Softness_ev	0.2259631680036154
PM7_Chemical_Potential_ev	-5.2305
PM7_Electronigativity_ev	5.2305
PM7_Back_Donation_Energy_ev	-1.106375
PM7_Electrophilicity_ev	3.0909648909727716
OPENEYE_Name	(2~{S})-2-acetamido-2-(2-furyl)-~{N}-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILES	c1cc(oc1)C(C(=O)NCc2ccc(cc2)C(F)(F)F)NC(=O)C
Canonical_SMILES	CC(=O)N[C@@H](c1ccco1)C(=O)NCc1ccc(cc1)C(F)(F)F
InChI	1/C16H15F3N2O3/c1-10(22)21-14(13-3-2-8-24-13)15(23)20-9-11-4-6-12(7-5-11)16(17,18)19/h2-8,14H,9H2,1H3,(H,20,23)(H,21,22)/f/h20-21H
InChI_3D	1S/C16H15F3N2O3/c1-10(22)21-14(13-3-2-8-24-13)15(23)20-9-11-4-6-12(7-5-11)16(17,18)19/h2-8,14H,9H2,1H3,(H,20,23)(H,21,22)/t14-/m0/s1
AuxInfo	1/1/N:13,1,6,2,3,4,5,7,14,11,8,9,10,15,12,16,22,23,24,17,18,19,20,21/E:(4,5)(6,7)(17,18,19)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;;s11;s8;s10s12;s9;s12s14;s11s15;d11;d12;s7s10;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s17;s18;/rC:;2.6843,5.5964,0;1.0334,5.0626,0;2.375,6.5529,0;.7241,6.019,0;1.0015,0,0;-.3065,.9518,0;2.0119,4.8562,0;1.3933,6.769,0;1.3133,.9518,0;3.9585,.897,0;1.9571,2.211,0;4.91,1.2047,0;2.3196,3.9047,0;2.2648,1.2595,0;1.0857,7.7205,0;2.6273,2.9532,0;3.2163,1.5672,0;3.7492,-.0809,0;.9792,2.4203,0;.5008,1.5426,0;2.0371,8.0282,0;.1342,7.4128,0;.778,8.672,0;-.2944,-.4041,0;3.173,5.4911,0;.6989,4.691,0;2.7111,6.923,0;.2349,6.1222,0;1.2949,-.4049,0;-.7821,1.1061,0;5.0638,.7289,0;4.7561,1.6804,0;5.3857,1.3585,0;1.8438,3.7508,0;2.7953,4.0585,0;2.4186,.7837,0;3.1162,2.8485,0;3.3209,2.0561,0;
Duplicates	CHEMBL112002
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112002.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112002.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112002.sdf