CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188995_p0 (2531016)

Formula C₁₈H₂₁FN₂O₃

MW 332.38

InChIKey LLTQHPRRJDEDHR-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

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 3.22

logP 3.2793

PSA 81.75

MR 87.3724

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.24295

PM7_Total_Energy_ev -4217.18025

PM7_Electronic_Energy_ev -31574.22752

PM7_Dipole_Debye 4.62006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 339.6

PM7_COSMO_Volue_cubic_ang 393.59

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 2.475396114285714

OPENEYE_Name [(~{Z})-[1-amino-2-(3-fluorophenyl)ethylidene]amino] (1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carboxylate

SMILES c1cc(cc(c1)F)CC(=NOC(=O)C23C(=O)CC(C2(C)C)CC3)N

Canonical_SMILES Fc1cccc(c1)C/C(=N/OC(=O)[C@]12CC[C@@H](C2(C)C)CC1=O)/N

InChI 1/C18H21FN2O3/c1-17(2)12-6-7-18(17,14(22)10-12)16(23)24-21-15(20)9-11-4-3-5-13(19)8-11/h3-5,8,12H,6-7,9-10H2,1-2H3,(H2,20,21)/f/h20H2

InChI_3D 1S/C18H21FN2O3/c1-17(2)12-6-7-18(17,14(22)10-12)16(23)24-21-15(20)9-11-4-3-5-13(19)8-11/h3-5,8,12H,6-7,9-10H2,1-2H3,(H2,20,21)/t12-,18+/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,11,12,4,18,10,5,13,6,7,9,8,15,14,24,20,19,21,22,23/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;;s11;s10s11;s7s8s12;s13s14;s15;s15;s5s9;w9;s9;d7;d8;s8s19;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s20;s20;/rC:-5.208,2.0284,0;-4.3442,2.5322,0;-6.0793,2.5297,0;-5.214,4.0335,0;-4.3427,3.5322,0;-6.0867,3.5348,0;0,1.018,0;-.8786,2.5322,0;-2.6107,4.5322,0;;-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;-3.4767,4.0322,0;-1.7446,4.0322,0;-2.6107,5.5322,0;.8675,1.5154,0;-.0126,3.0322,0;-1.7446,3.0322,0;-6.9534,4.0336,0;-5.2066,1.5284,0;-3.9108,2.2828,0;-6.5112,2.2778,0;-5.2132,4.5335,0;.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;-3.7267,4.4652,0;-3.2267,3.5992,0;-3.0437,5.7822,0;-2.1776,5.7822,0;

Duplicates CHEMBL5188995_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188995_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188995_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188995_p0.sdf

Formula	C₁₈H₂₁FN₂O₃
MW	332.38
InChIKey	LLTQHPRRJDEDHR-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
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	3.22
logP	3.2793
PSA	81.75
MR	87.3724
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.24295
PM7_Total_Energy_ev	-4217.18025
PM7_Electronic_Energy_ev	-31574.22752
PM7_Dipole_Debye	4.62006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	339.6
PM7_COSMO_Volue_cubic_ang	393.59
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	2.475396114285714
OPENEYE_Name	[(~{Z})-[1-amino-2-(3-fluorophenyl)ethylidene]amino] (1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carboxylate
SMILES	c1cc(cc(c1)F)CC(=NOC(=O)C23C(=O)CC(C2(C)C)CC3)N
Canonical_SMILES	Fc1cccc(c1)C/C(=N/OC(=O)[C@]12CC[C@@H](C2(C)C)CC1=O)/N
InChI	1/C18H21FN2O3/c1-17(2)12-6-7-18(17,14(22)10-12)16(23)24-21-15(20)9-11-4-3-5-13(19)8-11/h3-5,8,12H,6-7,9-10H2,1-2H3,(H2,20,21)/f/h20H2
InChI_3D	1S/C18H21FN2O3/c1-17(2)12-6-7-18(17,14(22)10-12)16(23)24-21-15(20)9-11-4-3-5-13(19)8-11/h3-5,8,12H,6-7,9-10H2,1-2H3,(H2,20,21)/t12-,18+/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,11,12,4,18,10,5,13,6,7,9,8,15,14,24,20,19,21,22,23/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;;s11;s10s11;s7s8s12;s13s14;s15;s15;s5s9;w9;s9;d7;d8;s8s19;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s20;s20;/rC:-5.208,2.0284,0;-4.3442,2.5322,0;-6.0793,2.5297,0;-5.214,4.0335,0;-4.3427,3.5322,0;-6.0867,3.5348,0;0,1.018,0;-.8786,2.5322,0;-2.6107,4.5322,0;;-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;-3.4767,4.0322,0;-1.7446,4.0322,0;-2.6107,5.5322,0;.8675,1.5154,0;-.0126,3.0322,0;-1.7446,3.0322,0;-6.9534,4.0336,0;-5.2066,1.5284,0;-3.9108,2.2828,0;-6.5112,2.2778,0;-5.2132,4.5335,0;.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;-3.7267,4.4652,0;-3.2267,3.5992,0;-3.0437,5.7822,0;-2.1776,5.7822,0;
Duplicates	CHEMBL5188995_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188995_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188995_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188995_p0.sdf