CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192616_p0 (106173)

Formula C₂₁H₂₂Cl₂N₂O₂

MW 405.32

InChIKey RDEMCULUELJCQG-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 4.9057

PSA 49.41

MR 114.188

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.99847

PM7_Total_Energy_ev -4373.24078

PM7_Electronic_Energy_ev -36051.90191

PM7_Dipole_Debye 5.84299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 397.63

PM7_COSMO_Volue_cubic_ang 475.82

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -5.031

PM7_Electronigativity_ev 5.031

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 3.299994915254237

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

SMILES c1ccc(c(c1)C(=O)c2cc(ccc2NC(=O)CN3CCC(CC3)C)Cl)Cl

Canonical_SMILES CC1CCN(CC1)CC(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)Cl

InChI 1/C21H22Cl2N2O2/c1-14-8-10-25(11-9-14)13-20(26)24-19-7-6-15(22)12-17(19)21(27)16-4-2-3-5-18(16)23/h2-7,12,14H,8-11,13H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H22Cl2N2O2/c1-14-8-10-25(11-9-14)13-20(26)24-19-7-6-15(22)12-17(19)21(27)16-4-2-3-5-18(16)23/h2-7,12,14H,8-11,13H2,1H3,(H,24,26)

AuxInfo 1/1/N:20,1,2,3,5,6,4,15,16,17,18,7,21,19,11,8,9,12,10,14,13,26,27,23,22,25,24/E:(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;;;s15;s16;s15s16;s19;s14;s17s18s21;s10s14;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s23;/rC:-4.9809,7.8834,0;-5.8491,7.3872,0;-4.1141,7.3846,0;.0015,6.0079,0;-5.8506,6.382,0;.0015,7.0131,0;-1.7335,7.0131,0;-4.1156,6.3794,0;-1.7335,6.0079,0;-.866,5.5104,0;-.866,7.5208,0;-4.9839,5.873,0;-2.5988,5.5066,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;-.866,4.5104,0;-2.5974,4.5066,0;.866,4.5104,0;-.866,8.5208,0;-4.9854,4.873,0;-4.9801,8.3834,0;-6.2814,7.6385,0;-3.6811,7.6346,0;.4341,5.7573,0;-6.2848,6.134,0;.4352,7.2618,0;-2.1673,7.2618,0;-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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;-1.299,4.2604,0;

Duplicates ChEBI192616_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192616_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192616_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192616_p0.sdf

Formula	C₂₁H₂₂Cl₂N₂O₂
MW	405.32
InChIKey	RDEMCULUELJCQG-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	4.9057
PSA	49.41
MR	114.188
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.99847
PM7_Total_Energy_ev	-4373.24078
PM7_Electronic_Energy_ev	-36051.90191
PM7_Dipole_Debye	5.84299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	397.63
PM7_COSMO_Volue_cubic_ang	475.82
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-5.031
PM7_Electronigativity_ev	5.031
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	3.299994915254237
OPENEYE_Name	~{N}-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(4-methyl-1-piperidyl)acetamide
SMILES	c1ccc(c(c1)C(=O)c2cc(ccc2NC(=O)CN3CCC(CC3)C)Cl)Cl
Canonical_SMILES	CC1CCN(CC1)CC(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)Cl
InChI	1/C21H22Cl2N2O2/c1-14-8-10-25(11-9-14)13-20(26)24-19-7-6-15(22)12-17(19)21(27)16-4-2-3-5-18(16)23/h2-7,12,14H,8-11,13H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H22Cl2N2O2/c1-14-8-10-25(11-9-14)13-20(26)24-19-7-6-15(22)12-17(19)21(27)16-4-2-3-5-18(16)23/h2-7,12,14H,8-11,13H2,1H3,(H,24,26)
AuxInfo	1/1/N:20,1,2,3,5,6,4,15,16,17,18,7,21,19,11,8,9,12,10,14,13,26,27,23,22,25,24/E:(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;;;s15;s16;s15s16;s19;s14;s17s18s21;s10s14;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s23;/rC:-4.9809,7.8834,0;-5.8491,7.3872,0;-4.1141,7.3846,0;.0015,6.0079,0;-5.8506,6.382,0;.0015,7.0131,0;-1.7335,7.0131,0;-4.1156,6.3794,0;-1.7335,6.0079,0;-.866,5.5104,0;-.866,7.5208,0;-4.9839,5.873,0;-2.5988,5.5066,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;-.866,4.5104,0;-2.5974,4.5066,0;.866,4.5104,0;-.866,8.5208,0;-4.9854,4.873,0;-4.9801,8.3834,0;-6.2814,7.6385,0;-3.6811,7.6346,0;.4341,5.7573,0;-6.2848,6.134,0;.4352,7.2618,0;-2.1673,7.2618,0;-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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;-1.299,4.2604,0;
Duplicates	ChEBI192616_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192616_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192616_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192616_p0.sdf