CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191487_p7 (2533819)

Formula C₁₈H₂₀F₃N₂O₃

MW 369.37

InChIKey VYCSRUQOHBZDSH-FBEPMUNENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.1788

PSA 93.24

MR 88.5721

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.63213

PM7_Total_Energy_ev -5129.00816

PM7_Electronic_Energy_ev -36500.23581

PM7_Dipole_Debye 6.0238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.343

PM7_LUMO_Energy_ev -4.887

PM7_COSMO_Area_square_ang 359.03

PM7_COSMO_Volue_cubic_ang 412.63

PM7_Electron_Affinity_ev 4.887

PM7_Ionization_Energy_ev 13.343

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -9.115

PM7_Electronigativity_ev 9.115

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 9.825357734153265

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

SMILES c1cc(ccc1C(=[NH+]OC(=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/[NH]=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)/p+1/fC18H20F3N2O3/h23H,22H2/q+1

InChI_3D 1S/C18H20F3N2O3/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/h3-6,12,23H,7-9,22H2,1-2H3/b23-14-/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:46cCCCCCCCCCCCCCCCCCCN+NOOOFFFHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-1.3116,4.2822,0;

Duplicates CHEMBL5191487_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191487_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191487_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191487_p7.sdf

Formula	C₁₈H₂₀F₃N₂O₃
MW	369.37
InChIKey	VYCSRUQOHBZDSH-FBEPMUNENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.1788
PSA	93.24
MR	88.5721
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.63213
PM7_Total_Energy_ev	-5129.00816
PM7_Electronic_Energy_ev	-36500.23581
PM7_Dipole_Debye	6.0238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.343
PM7_LUMO_Energy_ev	-4.887
PM7_COSMO_Area_square_ang	359.03
PM7_COSMO_Volue_cubic_ang	412.63
PM7_Electron_Affinity_ev	4.887
PM7_Ionization_Energy_ev	13.343
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-9.115
PM7_Electronigativity_ev	9.115
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	9.825357734153265
OPENEYE_Name	(~{Z})-[amino-[4-(trifluoromethyl)phenyl]methylene]-[(1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carbonyl]oxy-ammonium
SMILES	c1cc(ccc1C(=[NH+]OC(=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/[NH]=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)/p+1/fC18H20F3N2O3/h23H,22H2/q+1
InChI_3D	1S/C18H20F3N2O3/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/h3-6,12,23H,7-9,22H2,1-2H3/b23-14-/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:46cCCCCCCCCCCCCCCCCCCN+NOOOFFFHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-1.3116,4.2822,0;
Duplicates	CHEMBL5191487_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191487_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191487_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191487_p7.sdf