CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191487_p0 (2533818)

Formula C₁₈H₁₉F₃N₂O₃

MW 368.36

InChIKey VYCSRUQOHBZDSH-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.9646

PSA 81.75

MR 87.6094

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.27875

PM7_Total_Energy_ev -5121.96529

PM7_Electronic_Energy_ev -36187.6887

PM7_Dipole_Debye 7.0492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 352.9

PM7_COSMO_Volue_cubic_ang 409.69

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -5.1545

PM7_Electronigativity_ev 5.1545

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 3.2420830079316656

OPENEYE_Name [(~{Z})-[amino-[4-(trifluoromethyl)phenyl]methylene]amino] (1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carboxylate

SMILES c1cc(ccc1C(=NOC(=O)C23C(=O)CC(C2(C)C)CC3)N)C(F)(F)F

Canonical_SMILES O=C1C[C@@H]2C([C@]1(CC2)C(=O)O/N=C(/c1ccc(cc1)C(F)(F)F)N)(C)C

InChI 1/C18H19F3N2O3/c1-16(2)12-7-8-17(16,13(24)9-12)15(25)26-23-14(22)10-3-5-11(6-4-10)18(19,20)21/h3-6,12H,7-9H2,1-2H3,(H2,22,23)/f/h22H2

InChI_3D 1S/C18H19F3N2O3/c1-16(2)12-7-8-17(16,13(24)9-12)15(25)26-23-14(22)10-3-5-11(6-4-10)18(19,20)21/h3-6,12H,7-9H2,1-2H3,(H2,22,23)/t12-,17+/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,4,11,12,10,5,6,13,7,8,9,15,14,18,24,25,26,20,19,21,22,23/E:(1,2)(3,4)(5,6)(19,20,21)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7;;s11;s10s11;s7s9s12;s13s14;s15;s15;s6;w8;s8;d7;d9;s9s19;s18;s18;s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s20;s20;/rC:-3.4738,3.0322,0;-4.3413,4.5347,0;-4.3443,2.5296,0;-5.2118,4.0321,0;-3.4767,4.0322,0;-5.2177,3.027,0;0,1.018,0;-2.6107,4.5322,0;-.8786,2.5322,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;.9395,1.5661,0;.9413,-.5662,0;-6.0838,2.527,0;-1.7446,4.0322,0;-2.6107,5.5322,0;.8675,1.5154,0;-.0126,3.0322,0;-1.7446,3.0322,0;-5.5838,1.661,0;-6.5838,3.393,0;-6.9498,2.027,0;-3.0404,2.7828,0;-4.3405,5.0347,0;-4.3428,2.0296,0;-5.6441,4.2834,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-3.0437,5.7822,0;-2.1776,5.7822,0;

Duplicates CHEMBL5191487_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191487_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191487_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191487_p0.sdf

Formula	C₁₈H₁₉F₃N₂O₃
MW	368.36
InChIKey	VYCSRUQOHBZDSH-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.9646
PSA	81.75
MR	87.6094
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.27875
PM7_Total_Energy_ev	-5121.96529
PM7_Electronic_Energy_ev	-36187.6887
PM7_Dipole_Debye	7.0492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	352.9
PM7_COSMO_Volue_cubic_ang	409.69
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-5.1545
PM7_Electronigativity_ev	5.1545
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	3.2420830079316656
OPENEYE_Name	[(~{Z})-[amino-[4-(trifluoromethyl)phenyl]methylene]amino] (1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carboxylate
SMILES	c1cc(ccc1C(=NOC(=O)C23C(=O)CC(C2(C)C)CC3)N)C(F)(F)F
Canonical_SMILES	O=C1C[C@@H]2C([C@]1(CC2)C(=O)O/N=C(/c1ccc(cc1)C(F)(F)F)N)(C)C
InChI	1/C18H19F3N2O3/c1-16(2)12-7-8-17(16,13(24)9-12)15(25)26-23-14(22)10-3-5-11(6-4-10)18(19,20)21/h3-6,12H,7-9H2,1-2H3,(H2,22,23)/f/h22H2
InChI_3D	1S/C18H19F3N2O3/c1-16(2)12-7-8-17(16,13(24)9-12)15(25)26-23-14(22)10-3-5-11(6-4-10)18(19,20)21/h3-6,12H,7-9H2,1-2H3,(H2,22,23)/t12-,17+/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,4,11,12,10,5,6,13,7,8,9,15,14,18,24,25,26,20,19,21,22,23/E:(1,2)(3,4)(5,6)(19,20,21)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7;;s11;s10s11;s7s9s12;s13s14;s15;s15;s6;w8;s8;d7;d9;s9s19;s18;s18;s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s20;s20;/rC:-3.4738,3.0322,0;-4.3413,4.5347,0;-4.3443,2.5296,0;-5.2118,4.0321,0;-3.4767,4.0322,0;-5.2177,3.027,0;0,1.018,0;-2.6107,4.5322,0;-.8786,2.5322,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;.9395,1.5661,0;.9413,-.5662,0;-6.0838,2.527,0;-1.7446,4.0322,0;-2.6107,5.5322,0;.8675,1.5154,0;-.0126,3.0322,0;-1.7446,3.0322,0;-5.5838,1.661,0;-6.5838,3.393,0;-6.9498,2.027,0;-3.0404,2.7828,0;-4.3405,5.0347,0;-4.3428,2.0296,0;-5.6441,4.2834,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-3.0437,5.7822,0;-2.1776,5.7822,0;
Duplicates	CHEMBL5191487_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191487_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191487_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191487_p0.sdf