CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105984_p7 (6260)

Formula C₁₈H₂₇Cl₂N₂O

MW 358.33

InChIKey XQRRYJUZESLMDP-KXBGCKPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

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 4.72

logP 4.4109

PSA 24.75

MR 103.061

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.43167

PM7_Total_Energy_ev -3771.07359

PM7_Electronic_Energy_ev -30352.81729

PM7_Dipole_Debye 23.95775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.427

PM7_LUMO_Energy_ev -3.72

PM7_COSMO_Area_square_ang 383.91

PM7_COSMO_Volue_cubic_ang 449.79

PM7_Electron_Affinity_ev 3.72

PM7_Ionization_Energy_ev 11.427

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -7.5735

PM7_Electronigativity_ev 7.5735

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 7.442312475671468

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

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

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

InChI 1/C18H26Cl2N2O/c1-3-6-15(13-22-9-4-5-10-22)21(2)18(23)12-14-7-8-16(19)17(20)11-14/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3/p+1/fC18H27Cl2N2O/h22H/q+1

InChI_3D 1S/C18H26Cl2N2O/c1-3-6-15(13-22-9-4-5-10-22)21(2)18(23)12-14-7-8-16(19)17(20)11-14/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:12,13,15,8,9,16,1,2,10,11,3,14,17,4,18,5,6,7,22,23,20,19,21/E:(4,5)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;;s4s7;s12;s15;;s16s17;s10s11s17;s7s13s18;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-2.7434,7.7113,0;-3.4109,8.4559,0;-4.0321,6.5494,0;-3.049,6.7591,0;-4.394,8.2462,0;-4.7096,7.2919,0;-1.7075,5.2757,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.8813,5.5945,0;-2.9922,4.1139,0;-2.3783,6.0174,0;.1396,4.9237,0;-.602,4.253,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0145,4.3239,0;-.7298,5.4857,0;-5.0615,8.9908,0;-5.6876,7.0832,0;-2.2544,7.8156,0;-3.2561,8.9313,0;-4.1848,6.0733,0;.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;.546,5.9653,0;1.2167,5.2236,0;1.2522,5.9298,0;-3.0972,4.6028,0;-2.8872,3.6251,0;-3.481,4.0089,0;-2.7491,5.682,0;-2.0074,6.3527,0;.475,4.5529,0;-.1957,5.2946,0;-.2667,3.8821,0;-.9374,4.6238,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;.835,1.9145,0;

Duplicates CHEMBL105984_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105984_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105984_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105984_p7.sdf

Formula	C₁₈H₂₇Cl₂N₂O
MW	358.33
InChIKey	XQRRYJUZESLMDP-KXBGCKPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
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	4.72
logP	4.4109
PSA	24.75
MR	103.061
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.43167
PM7_Total_Energy_ev	-3771.07359
PM7_Electronic_Energy_ev	-30352.81729
PM7_Dipole_Debye	23.95775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.427
PM7_LUMO_Energy_ev	-3.72
PM7_COSMO_Area_square_ang	383.91
PM7_COSMO_Volue_cubic_ang	449.79
PM7_Electron_Affinity_ev	3.72
PM7_Ionization_Energy_ev	11.427
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-7.5735
PM7_Electronigativity_ev	7.5735
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	7.442312475671468
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{S})-1-(pyrrolidin-1-ium-1-ylmethyl)butyl]acetamide
SMILES	c1cc(c(cc1CC(=O)N(C)C(CCC)C[NH+]2CCCC2)Cl)Cl
Canonical_SMILES	CCC[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C[NH+]1CCCC1
InChI	1/C18H26Cl2N2O/c1-3-6-15(13-22-9-4-5-10-22)21(2)18(23)12-14-7-8-16(19)17(20)11-14/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3/p+1/fC18H27Cl2N2O/h22H/q+1
InChI_3D	1S/C18H26Cl2N2O/c1-3-6-15(13-22-9-4-5-10-22)21(2)18(23)12-14-7-8-16(19)17(20)11-14/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:12,13,15,8,9,16,1,2,10,11,3,14,17,4,18,5,6,7,22,23,20,19,21/E:(4,5)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;;s4s7;s12;s15;;s16s17;s10s11s17;s7s13s18;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-2.7434,7.7113,0;-3.4109,8.4559,0;-4.0321,6.5494,0;-3.049,6.7591,0;-4.394,8.2462,0;-4.7096,7.2919,0;-1.7075,5.2757,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.8813,5.5945,0;-2.9922,4.1139,0;-2.3783,6.0174,0;.1396,4.9237,0;-.602,4.253,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0145,4.3239,0;-.7298,5.4857,0;-5.0615,8.9908,0;-5.6876,7.0832,0;-2.2544,7.8156,0;-3.2561,8.9313,0;-4.1848,6.0733,0;.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;.546,5.9653,0;1.2167,5.2236,0;1.2522,5.9298,0;-3.0972,4.6028,0;-2.8872,3.6251,0;-3.481,4.0089,0;-2.7491,5.682,0;-2.0074,6.3527,0;.475,4.5529,0;-.1957,5.2946,0;-.2667,3.8821,0;-.9374,4.6238,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;.835,1.9145,0;
Duplicates	CHEMBL105984_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105984_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105984_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105984_p7.sdf