CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109205_p7 (9875)

Formula C₁₉H₂₉Cl₂N₂O

MW 372.36

InChIKey BMSLJPQGUMZLNE-MLYFHFTMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 4.6569

PSA 24.75

MR 107.868

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.31401

PM7_Total_Energy_ev -3921.46468

PM7_Electronic_Energy_ev -33738.32827

PM7_Dipole_Debye 17.60211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.674

PM7_LUMO_Energy_ev -3.259

PM7_COSMO_Area_square_ang 378.91

PM7_COSMO_Volue_cubic_ang 470.76

PM7_Electron_Affinity_ev 3.259

PM7_Ionization_Energy_ev 11.674

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -7.4665

PM7_Electronigativity_ev 7.4665

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 6.6249105466429

OPENEYE_Name 2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(piperidin-1-ium-1-ylmethyl)propyl]acetamide

SMILES c1cc(c(cc1CC(=O)N(C)C(C[NH+]2CCCCC2)C(C)C)Cl)Cl

Canonical_SMILES CC([C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C[NH+]1CCCCC1)C

InChI 1/C19H28Cl2N2O/c1-14(2)18(13-23-9-5-4-6-10-23)22(3)19(24)12-15-7-8-16(20)17(21)11-15/h7-8,11,14,18H,4-6,9-10,12-13H2,1-3H3/p+1/fC19H29Cl2N2O/h23H/q+1

InChI_3D 1S/C19H28Cl2N2O/c1-14(2)18(13-23-9-5-4-6-10-23)22(3)19(24)12-15-7-8-16(20)17(21)11-15/h7-8,11,14,18H,4-6,9-10,12-13H2,1-3H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:13,14,15,8,9,10,1,2,11,12,3,16,17,18,4,5,6,19,7,23,24,21,20,22/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;s10;;;;s4s7;;s13s14;s17s18;s11s12s17;s7s15s19;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:2.4038,5.3674,0;3.1714,6.0084,0;1.2878,6.6961,0;1.4629,5.7063,0;2.9963,6.9983,0;2.0537,7.3471,0;-.0667,4.4177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1809,4.234,0;-3.0604,5.6431,0;-1.1826,5.7423,0;.6981,5.062,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;0,2.0104,0;-1.007,4.7578,0;.1089,3.4332,0;3.7639,7.6392,0;1.8795,8.3318,0;2.4909,4.8751,0;3.6411,5.837,0;.8174,6.8655,0;.321,-.3833,0;-.321,-.3833,0;-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;-2.8587,3.8516,0;-3.503,4.6164,0;-3.5633,3.9119,0;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;-.6904,5.8301,0;-1.6748,5.6545,0;-1.2704,6.2345,0;.376,5.4443,0;1.0203,4.6796,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.0337,5.2005,0;-2.1542,3.7914,0;.3221,2.3928,0;

Duplicates CHEMBL109205_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109205_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109205_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109205_p7.sdf

Formula	C₁₉H₂₉Cl₂N₂O
MW	372.36
InChIKey	BMSLJPQGUMZLNE-MLYFHFTMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	4.6569
PSA	24.75
MR	107.868
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.31401
PM7_Total_Energy_ev	-3921.46468
PM7_Electronic_Energy_ev	-33738.32827
PM7_Dipole_Debye	17.60211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.674
PM7_LUMO_Energy_ev	-3.259
PM7_COSMO_Area_square_ang	378.91
PM7_COSMO_Volue_cubic_ang	470.76
PM7_Electron_Affinity_ev	3.259
PM7_Ionization_Energy_ev	11.674
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-7.4665
PM7_Electronigativity_ev	7.4665
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	6.6249105466429
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(piperidin-1-ium-1-ylmethyl)propyl]acetamide
SMILES	c1cc(c(cc1CC(=O)N(C)C(C[NH+]2CCCCC2)C(C)C)Cl)Cl
Canonical_SMILES	CC([C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C[NH+]1CCCCC1)C
InChI	1/C19H28Cl2N2O/c1-14(2)18(13-23-9-5-4-6-10-23)22(3)19(24)12-15-7-8-16(20)17(21)11-15/h7-8,11,14,18H,4-6,9-10,12-13H2,1-3H3/p+1/fC19H29Cl2N2O/h23H/q+1
InChI_3D	1S/C19H28Cl2N2O/c1-14(2)18(13-23-9-5-4-6-10-23)22(3)19(24)12-15-7-8-16(20)17(21)11-15/h7-8,11,14,18H,4-6,9-10,12-13H2,1-3H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:13,14,15,8,9,10,1,2,11,12,3,16,17,18,4,5,6,19,7,23,24,21,20,22/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;s10;;;;s4s7;;s13s14;s17s18;s11s12s17;s7s15s19;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:2.4038,5.3674,0;3.1714,6.0084,0;1.2878,6.6961,0;1.4629,5.7063,0;2.9963,6.9983,0;2.0537,7.3471,0;-.0667,4.4177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1809,4.234,0;-3.0604,5.6431,0;-1.1826,5.7423,0;.6981,5.062,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;0,2.0104,0;-1.007,4.7578,0;.1089,3.4332,0;3.7639,7.6392,0;1.8795,8.3318,0;2.4909,4.8751,0;3.6411,5.837,0;.8174,6.8655,0;.321,-.3833,0;-.321,-.3833,0;-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;-2.8587,3.8516,0;-3.503,4.6164,0;-3.5633,3.9119,0;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;-.6904,5.8301,0;-1.6748,5.6545,0;-1.2704,6.2345,0;.376,5.4443,0;1.0203,4.6796,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.0337,5.2005,0;-2.1542,3.7914,0;.3221,2.3928,0;
Duplicates	CHEMBL109205_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109205_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109205_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109205_p7.sdf