CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195192 (2537875)

Formula C₁₈H₂₀F₄N₂O₂

MW 372.37

InChIKey RBTYXFDIKGYJHV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.954

PSA 49.41

MR 91.9707

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.85022

PM7_Total_Energy_ev -5306.33174

PM7_Electronic_Energy_ev -35902.57306

PM7_Dipole_Debye 4.14704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 366.45

PM7_COSMO_Volue_cubic_ang 411.69

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 8.79

PM7_Global_Hardness_ev 4.395

PM7_Global_Softness_ev 0.22753128555176336

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.09875

PM7_Electrophilicity_ev 2.699276564277588

OPENEYE_Name 1-acetyl-~{N}-[4-[(2~{R},3~{S},5~{R},6~{S})-2,3,5,6-tetrafluorocyclohexyl]phenyl]azetidine-3-carboxamide

SMILES c1cc(ccc1C2C(C(CC(C2F)F)F)F)NC(=O)C3CN(C3)C(=O)C

Canonical_SMILES F[C@@H]1[C@H](F)C[C@@H]([C@@H]([C@@H]1c1ccc(cc1)NC(=O)C1CN(C1)C(=O)C)F)F

InChI 1/C18H20F4N2O2/c1-9(25)24-7-11(8-24)18(26)23-12-4-2-10(3-5-12)15-16(21)13(19)6-14(20)17(15)22/h2-5,11,13-17H,6-8H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C18H20F4N2O2/c1-9(25)24-7-11(8-24)18(26)23-12-4-2-10(3-5-12)15-16(21)13(19)6-14(20)17(15)22/h2-5,11,13-17H,6-8H2,1H3,(H,23,26)/t13-,14+,15-,16-,17+

AuxInfo 1/1/N:18,1,2,3,4,9,10,11,8,5,13,6,14,15,12,16,17,7,23,24,25,26,20,19,22,21/E:(2,3)(4,5)(7,8)(13,14)(16,17)(19,20)(21,22)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7s10s11;s9;s9;s12s14;s12s15;s8;s8s10s11;s6s7;d7;d8;s14;s15;s16;s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s20;/rC:-.019,-4.0129,0;-1.754,-4.004,0;-.0139,-3.0077,0;-1.7488,-2.9988,0;-.889,-4.5059,0;-.8788,-2.4956,0;-.0051,-1,0;1.7157,1.6983,0;.3747,-7.8054,0;.0051,.9999,0;.9999,-.0051,0;-.8979,-6.2559,0;;-.6122,-7.9673,0;.727,-6.864,0;-1.2503,-7.1973,0;.0925,-6.0845,0;2.6803,1.4345,0;1.005,.9948,0;-.8737,-1.4956,0;.8584,-1.5044,0;1.4618,2.6655,0;-1.4822,-8.4603,0;1.5875,-7.3735,0;-2.1122,-6.6904,0;.9639,-5.594,0;.4124,-4.2657,0;-2.1879,-4.2524,0;.4211,-2.7612,0;-2.1813,-2.7479,0;.3692,-8.3054,0;.8662,-7.8972,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-1.3897,-6.1656,0;-.5,.0026,0;-.4459,-8.4389,0;1.0533,-6.4852,0;-1.5744,-7.5781,0;-.0752,-5.6134,0;2.8122,1.9168,0;2.5484,.9523,0;3.1626,1.3027,0;-1.3054,-1.2434,0;

Duplicates CHEMBL5195192

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195192.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195192.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195192.sdf

Formula	C₁₈H₂₀F₄N₂O₂
MW	372.37
InChIKey	RBTYXFDIKGYJHV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.954
PSA	49.41
MR	91.9707
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.85022
PM7_Total_Energy_ev	-5306.33174
PM7_Electronic_Energy_ev	-35902.57306
PM7_Dipole_Debye	4.14704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	366.45
PM7_COSMO_Volue_cubic_ang	411.69
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	8.79
PM7_Global_Hardness_ev	4.395
PM7_Global_Softness_ev	0.22753128555176336
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.09875
PM7_Electrophilicity_ev	2.699276564277588
OPENEYE_Name	1-acetyl-~{N}-[4-[(2~{R},3~{S},5~{R},6~{S})-2,3,5,6-tetrafluorocyclohexyl]phenyl]azetidine-3-carboxamide
SMILES	c1cc(ccc1C2C(C(CC(C2F)F)F)F)NC(=O)C3CN(C3)C(=O)C
Canonical_SMILES	F[C@@H]1[C@H](F)C[C@@H]([C@@H]([C@@H]1c1ccc(cc1)NC(=O)C1CN(C1)C(=O)C)F)F
InChI	1/C18H20F4N2O2/c1-9(25)24-7-11(8-24)18(26)23-12-4-2-10(3-5-12)15-16(21)13(19)6-14(20)17(15)22/h2-5,11,13-17H,6-8H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C18H20F4N2O2/c1-9(25)24-7-11(8-24)18(26)23-12-4-2-10(3-5-12)15-16(21)13(19)6-14(20)17(15)22/h2-5,11,13-17H,6-8H2,1H3,(H,23,26)/t13-,14+,15-,16-,17+
AuxInfo	1/1/N:18,1,2,3,4,9,10,11,8,5,13,6,14,15,12,16,17,7,23,24,25,26,20,19,22,21/E:(2,3)(4,5)(7,8)(13,14)(16,17)(19,20)(21,22)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7s10s11;s9;s9;s12s14;s12s15;s8;s8s10s11;s6s7;d7;d8;s14;s15;s16;s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s20;/rC:-.019,-4.0129,0;-1.754,-4.004,0;-.0139,-3.0077,0;-1.7488,-2.9988,0;-.889,-4.5059,0;-.8788,-2.4956,0;-.0051,-1,0;1.7157,1.6983,0;.3747,-7.8054,0;.0051,.9999,0;.9999,-.0051,0;-.8979,-6.2559,0;;-.6122,-7.9673,0;.727,-6.864,0;-1.2503,-7.1973,0;.0925,-6.0845,0;2.6803,1.4345,0;1.005,.9948,0;-.8737,-1.4956,0;.8584,-1.5044,0;1.4618,2.6655,0;-1.4822,-8.4603,0;1.5875,-7.3735,0;-2.1122,-6.6904,0;.9639,-5.594,0;.4124,-4.2657,0;-2.1879,-4.2524,0;.4211,-2.7612,0;-2.1813,-2.7479,0;.3692,-8.3054,0;.8662,-7.8972,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-1.3897,-6.1656,0;-.5,.0026,0;-.4459,-8.4389,0;1.0533,-6.4852,0;-1.5744,-7.5781,0;-.0752,-5.6134,0;2.8122,1.9168,0;2.5484,.9523,0;3.1626,1.3027,0;-1.3054,-1.2434,0;
Duplicates	CHEMBL5195192
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195192.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195192.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195192.sdf