CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199815_p7 (2542809)

Formula C₂₁H₂₄Cl₂FN₂O₂

MW 426.34

InChIKey LXSHWRWEVGDSGN-VSFLORKZNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.2857

PSA 42.77

MR 115.772

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.34106

PM7_Total_Energy_ev -4859.36178

PM7_Electronic_Energy_ev -36704.19213

PM7_Dipole_Debye 13.42799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.616

PM7_LUMO_Energy_ev -4.122

PM7_COSMO_Area_square_ang 434.9

PM7_COSMO_Volue_cubic_ang 485.24

PM7_Electron_Affinity_ev 4.122

PM7_Ionization_Energy_ev 11.616

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -7.869

PM7_Electronigativity_ev 7.869

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 8.262765012009607

OPENEYE_Name 2-[4-[(4-chloro-3-fluoro-phenyl)methoxy]piperidin-1-ium-1-yl]-~{N}-(3-chloro-2-methyl-phenyl)acetamide

SMILES c1cc(c(c(c1)Cl)C)NC(=O)C[NH+]2CCC(CC2)OCc3ccc(c(c3)F)Cl

Canonical_SMILES O=C(Nc1cccc(c1C)Cl)C[N@@H+]1CC[C@H](CC1)OCc1ccc(c(c1)F)Cl

InChI 1/C21H23Cl2FN2O2/c1-14-17(22)3-2-4-20(14)25-21(27)12-26-9-7-16(8-10-26)28-13-15-5-6-18(23)19(24)11-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,25,27)/p+1/fC21H24Cl2FN2O2/h25-26H/q+1

InChI_3D 1S/C21H23Cl2FN2O2/c1-14-17(22)3-2-4-20(14)25-21(27)12-26-9-7-16(8-10-26)28-13-15-5-6-18(23)19(24)11-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,25,27)/p+1

AuxInfo 1/1/N:19,1,4,3,2,5,14,15,16,17,6,21,20,8,7,18,11,12,10,9,13,27,28,26,23,22,24,25/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCN+NOOFClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2d6;;s3d8;s6;d4s8;s5d10;;;;s14;s15;s14s15;s8;s7;s13;s16s17s21;s9s13;d13;s18s20;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s22;/rC:3.7083,6.4065,0;3.3922,-2.6994,0;3.0607,5.6445,0;3.3677,7.3523,0;4.0376,-3.4701,0;2.062,-3.8134,0;2.4077,-2.875,0;1.7354,6.7644,0;2.0759,5.8187,0;2.7074,-4.584,0;2.3795,7.536,0;3.6984,-4.4163,0;1.7718,4.1135,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.7506,6.9385,0;1.7656,-2.1083,0;1.1275,3.3488,0;0,2.0104,0;1.4316,5.0539,0;2.7563,3.938,0;1.1236,-1.3417,0;2.3617,-5.5224,0;2.0407,8.4769,0;4.3405,-5.183,0;4.2003,6.3173,0;3.563,-2.2295,0;3.2301,5.1741,0;3.6916,7.7332,0;4.5298,-3.3823,0;1.5694,-3.899,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.8377,7.4309,0;.6636,6.4462,0;.2583,7.0256,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5099,3.0266,0;.7451,3.6709,0;.9394,5.1417,0;-.3221,2.3928,0;

Duplicates CHEMBL5199815_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p7.sdf

Formula	C₂₁H₂₄Cl₂FN₂O₂
MW	426.34
InChIKey	LXSHWRWEVGDSGN-VSFLORKZNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.2857
PSA	42.77
MR	115.772
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.34106
PM7_Total_Energy_ev	-4859.36178
PM7_Electronic_Energy_ev	-36704.19213
PM7_Dipole_Debye	13.42799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.616
PM7_LUMO_Energy_ev	-4.122
PM7_COSMO_Area_square_ang	434.9
PM7_COSMO_Volue_cubic_ang	485.24
PM7_Electron_Affinity_ev	4.122
PM7_Ionization_Energy_ev	11.616
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-7.869
PM7_Electronigativity_ev	7.869
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	8.262765012009607
OPENEYE_Name	2-[4-[(4-chloro-3-fluoro-phenyl)methoxy]piperidin-1-ium-1-yl]-~{N}-(3-chloro-2-methyl-phenyl)acetamide
SMILES	c1cc(c(c(c1)Cl)C)NC(=O)C[NH+]2CCC(CC2)OCc3ccc(c(c3)F)Cl
Canonical_SMILES	O=C(Nc1cccc(c1C)Cl)C[N@@H+]1CC[C@H](CC1)OCc1ccc(c(c1)F)Cl
InChI	1/C21H23Cl2FN2O2/c1-14-17(22)3-2-4-20(14)25-21(27)12-26-9-7-16(8-10-26)28-13-15-5-6-18(23)19(24)11-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,25,27)/p+1/fC21H24Cl2FN2O2/h25-26H/q+1
InChI_3D	1S/C21H23Cl2FN2O2/c1-14-17(22)3-2-4-20(14)25-21(27)12-26-9-7-16(8-10-26)28-13-15-5-6-18(23)19(24)11-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,25,27)/p+1
AuxInfo	1/1/N:19,1,4,3,2,5,14,15,16,17,6,21,20,8,7,18,11,12,10,9,13,27,28,26,23,22,24,25/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCN+NOOFClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2d6;;s3d8;s6;d4s8;s5d10;;;;s14;s15;s14s15;s8;s7;s13;s16s17s21;s9s13;d13;s18s20;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s22;/rC:3.7083,6.4065,0;3.3922,-2.6994,0;3.0607,5.6445,0;3.3677,7.3523,0;4.0376,-3.4701,0;2.062,-3.8134,0;2.4077,-2.875,0;1.7354,6.7644,0;2.0759,5.8187,0;2.7074,-4.584,0;2.3795,7.536,0;3.6984,-4.4163,0;1.7718,4.1135,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.7506,6.9385,0;1.7656,-2.1083,0;1.1275,3.3488,0;0,2.0104,0;1.4316,5.0539,0;2.7563,3.938,0;1.1236,-1.3417,0;2.3617,-5.5224,0;2.0407,8.4769,0;4.3405,-5.183,0;4.2003,6.3173,0;3.563,-2.2295,0;3.2301,5.1741,0;3.6916,7.7332,0;4.5298,-3.3823,0;1.5694,-3.899,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.8377,7.4309,0;.6636,6.4462,0;.2583,7.0256,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5099,3.0266,0;.7451,3.6709,0;.9394,5.1417,0;-.3221,2.3928,0;
Duplicates	CHEMBL5199815_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p7.sdf