CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199815_p0 (2542808)

Formula C₂₁H₂₃Cl₂FN₂O₂

MW 425.33

InChIKey LXSHWRWEVGDSGN-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.0715

PSA 41.57

MR 114.81

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.86941

PM7_Total_Energy_ev -4852.16385

PM7_Electronic_Energy_ev -36593.32883

PM7_Dipole_Debye 5.49856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 432.27

PM7_COSMO_Volue_cubic_ang 488.41

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 2.79461226635514

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

SMILES c1cc(c(c(c1)Cl)C)NC(=O)CN2CCC(CC2)OCc3ccc(c(c3)F)Cl

Canonical_SMILES O=C(Nc1cccc(c1C)Cl)CN1CCC(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)/f/h25H

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)

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:51nCCCCCCCCCCCCCCCCCCCCCNNOOFClClHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.2469,2.1316,0;3.3922,-2.6994,0;-2.383,2.6354,0;-4.1181,2.6329,0;4.0376,-3.4701,0;2.062,-3.8134,0;2.4077,-2.875,0;-3.2528,4.1367,0;-2.3816,3.6354,0;2.7074,-4.584,0;-4.1255,3.638,0;3.6984,-4.4163,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.2513,5.1367,0;1.7656,-2.1083,0;0,3.0104,0;0,2.0104,0;-.866,4.5104,0;.866,4.5104,0;1.1236,-1.3417,0;2.3617,-5.5224,0;-4.9923,4.1368,0;4.3405,-5.183,0;-3.2454,1.6316,0;3.563,-2.2295,0;-1.9496,2.386,0;-4.5501,2.381,0;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;-3.7513,5.1375,0;-2.7513,5.136,0;-3.2506,5.6367,0;1.3823,-2.4294,0;2.149,-1.7873,0;.5,3.0104,0;-.5,3.0104,0;-.866,5.0104,0;

Duplicates CHEMBL5199815_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p0.sdf

Formula	C₂₁H₂₃Cl₂FN₂O₂
MW	425.33
InChIKey	LXSHWRWEVGDSGN-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.0715
PSA	41.57
MR	114.81
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.86941
PM7_Total_Energy_ev	-4852.16385
PM7_Electronic_Energy_ev	-36593.32883
PM7_Dipole_Debye	5.49856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	432.27
PM7_COSMO_Volue_cubic_ang	488.41
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	2.79461226635514
OPENEYE_Name	2-[4-[(4-chloro-3-fluoro-phenyl)methoxy]-1-piperidyl]-~{N}-(3-chloro-2-methyl-phenyl)acetamide
SMILES	c1cc(c(c(c1)Cl)C)NC(=O)CN2CCC(CC2)OCc3ccc(c(c3)F)Cl
Canonical_SMILES	O=C(Nc1cccc(c1C)Cl)CN1CCC(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)/f/h25H
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)
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:51nCCCCCCCCCCCCCCCCCCCCCNNOOFClClHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.2469,2.1316,0;3.3922,-2.6994,0;-2.383,2.6354,0;-4.1181,2.6329,0;4.0376,-3.4701,0;2.062,-3.8134,0;2.4077,-2.875,0;-3.2528,4.1367,0;-2.3816,3.6354,0;2.7074,-4.584,0;-4.1255,3.638,0;3.6984,-4.4163,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.2513,5.1367,0;1.7656,-2.1083,0;0,3.0104,0;0,2.0104,0;-.866,4.5104,0;.866,4.5104,0;1.1236,-1.3417,0;2.3617,-5.5224,0;-4.9923,4.1368,0;4.3405,-5.183,0;-3.2454,1.6316,0;3.563,-2.2295,0;-1.9496,2.386,0;-4.5501,2.381,0;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;-3.7513,5.1375,0;-2.7513,5.136,0;-3.2506,5.6367,0;1.3823,-2.4294,0;2.149,-1.7873,0;.5,3.0104,0;-.5,3.0104,0;-.866,5.0104,0;
Duplicates	CHEMBL5199815_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p0.sdf