CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105942_s0_p7 (6208)

Formula C₁₉H₂₉Cl₂N₂O

MW 372.36

InChIKey DLIKNFBWOSJTBG-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 8

Unbranched_Chain 2

Chiral_Centers 2

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 77.61859

PM7_Total_Energy_ev -3921.152

PM7_Electronic_Energy_ev -33590.7919

PM7_Dipole_Debye 17.41649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.68

PM7_LUMO_Energy_ev -3.275

PM7_COSMO_Area_square_ang 386.32

PM7_COSMO_Volue_cubic_ang 470.18

PM7_Electron_Affinity_ev 3.275

PM7_Ionization_Energy_ev 11.68

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -7.4775

PM7_Electronigativity_ev 7.4775

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 6.652350535395598

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

SMILES c1cc(c(cc1CC(=O)N(C)C(C[NH+]2CCCC2)C(C)CC)Cl)Cl

Canonical_SMILES CC[C@H]([C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C[NH+]1CCCC1)C

InChI 1/C19H28Cl2N2O/c1-4-14(2)18(13-23-9-5-6-10-23)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/c1-4-14(2)18(13-23-9-5-6-10-23)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/t14-,18-/m1/s1

AuxInfo 1/1/N:12,13,14,16,8,9,1,2,10,11,3,15,17,18,4,5,6,19,7,23,24,21,20,22/E:(5,6)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;;;s4s7;s12;;s13s16;s17s18;s10s11s17;s7s14s19;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:.4627,7.5502,0;1.2015,8.2242,0;1.6284,6.265,0;.6713,6.5722,0;2.1586,7.917,0;2.3769,6.9359,0;-.8121,5.2307,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.356,5.8073,0;-2.7562,3.6532,0;.3497,3.946,0;-.0704,5.9014,0;-2.6852,5.0656,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;-1.7638,5.5376,0;2.8973,8.591,0;3.3291,6.6303,0;-.0134,7.703,0;1.095,8.7127,0;1.7327,5.776,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.9851,6.1427,0;-3.7268,5.472,0;-3.6913,6.1782,0;-2.4208,3.2824,0;-3.0915,4.0241,0;-3.127,3.3178,0;.5032,4.4219,0;.1962,3.4702,0;.8255,3.7926,0;.265,5.5306,0;-.4058,6.2723,0;-2.3144,5.401,0;-3.0561,4.7303,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;

Duplicates CHEMBL105942_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105942_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105942_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105942_s0_p7.sdf

Formula	C₁₉H₂₉Cl₂N₂O
MW	372.36
InChIKey	DLIKNFBWOSJTBG-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	8
Unbranched_Chain	2
Chiral_Centers	2
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	77.61859
PM7_Total_Energy_ev	-3921.152
PM7_Electronic_Energy_ev	-33590.7919
PM7_Dipole_Debye	17.41649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.68
PM7_LUMO_Energy_ev	-3.275
PM7_COSMO_Area_square_ang	386.32
PM7_COSMO_Volue_cubic_ang	470.18
PM7_Electron_Affinity_ev	3.275
PM7_Ionization_Energy_ev	11.68
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-7.4775
PM7_Electronigativity_ev	7.4775
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	6.652350535395598
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{S},2~{R})-2-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)butyl]acetamide
SMILES	c1cc(c(cc1CC(=O)N(C)C(C[NH+]2CCCC2)C(C)CC)Cl)Cl
Canonical_SMILES	CC[C@H]([C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C[NH+]1CCCC1)C
InChI	1/C19H28Cl2N2O/c1-4-14(2)18(13-23-9-5-6-10-23)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/c1-4-14(2)18(13-23-9-5-6-10-23)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/t14-,18-/m1/s1
AuxInfo	1/1/N:12,13,14,16,8,9,1,2,10,11,3,15,17,18,4,5,6,19,7,23,24,21,20,22/E:(5,6)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;;;s4s7;s12;;s13s16;s17s18;s10s11s17;s7s14s19;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:.4627,7.5502,0;1.2015,8.2242,0;1.6284,6.265,0;.6713,6.5722,0;2.1586,7.917,0;2.3769,6.9359,0;-.8121,5.2307,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.356,5.8073,0;-2.7562,3.6532,0;.3497,3.946,0;-.0704,5.9014,0;-2.6852,5.0656,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;-1.7638,5.5376,0;2.8973,8.591,0;3.3291,6.6303,0;-.0134,7.703,0;1.095,8.7127,0;1.7327,5.776,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.9851,6.1427,0;-3.7268,5.472,0;-3.6913,6.1782,0;-2.4208,3.2824,0;-3.0915,4.0241,0;-3.127,3.3178,0;.5032,4.4219,0;.1962,3.4702,0;.8255,3.7926,0;.265,5.5306,0;-.4058,6.2723,0;-2.3144,5.401,0;-3.0561,4.7303,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.6436,4.6593,0;-1.7146,3.2469,0;.835,1.9145,0;
Duplicates	CHEMBL105942_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105942_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105942_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105942_s0_p7.sdf