CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105783_p7 (6020)

Formula C₁₇H₂₅Cl₂N₂O

MW 344.3

InChIKey RHSPGIIFRVLNFZ-SJMVHEJZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

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 4.23

logP 4.0208

PSA 24.75

MR 98.2537

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.51963

PM7_Total_Energy_ev -3621.08434

PM7_Electronic_Energy_ev -28178.23245

PM7_Dipole_Debye 24.31053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.43

PM7_LUMO_Energy_ev -3.752

PM7_COSMO_Area_square_ang 364.61

PM7_COSMO_Volue_cubic_ang 427.86

PM7_Electron_Affinity_ev 3.752

PM7_Ionization_Energy_ev 11.43

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -7.591

PM7_Electronigativity_ev 7.591

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 7.504985803594686

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

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

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

InChI 1/C17H24Cl2N2O/c1-3-14(12-21-8-4-5-9-21)20(2)17(22)11-13-6-7-15(18)16(19)10-13/h6-7,10,14H,3-5,8-9,11-12H2,1-2H3/p+1/fC17H25Cl2N2O/h21H/q+1

InChI_3D 1S/C17H24Cl2N2O/c1-3-14(12-21-8-4-5-9-21)20(2)17(22)11-13-6-7-15(18)16(19)10-13/h6-7,10,14H,3-5,8-9,11-12H2,1-2H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:12,13,15,8,9,1,2,10,11,3,14,16,4,17,5,6,7,21,22,19,18,20/E:(4,5)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;;s4s7;s12;;s15s16;s10s11s16;s7s13s17;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;s18;/rC:2.7853,4.9819,0;3.5299,5.6495,0;1.6234,6.2706,0;1.8331,5.2875,0;3.3202,6.6325,0;2.3659,6.9481,0;.3497,3.946,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6852,5.0656,0;-.8121,5.2307,0;1.0914,4.6168,0;-2.0145,4.3239,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;.5597,2.9683,0;4.0648,7.3,0;2.1573,7.9261,0;2.8896,4.4929,0;4.0053,5.4946,0;1.1473,6.4234,0;.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;-2.3144,5.401,0;-3.0561,4.7303,0;-3.0206,5.4365,0;-.3232,5.3357,0;-1.3009,5.1257,0;-.9171,5.7195,0;.756,4.9876,0;1.4267,4.2459,0;-1.6436,4.6593,0;-2.3853,3.9886,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;.835,1.9145,0;

Duplicates CHEMBL105783_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105783_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105783_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105783_p7.sdf

Formula	C₁₇H₂₅Cl₂N₂O
MW	344.3
InChIKey	RHSPGIIFRVLNFZ-SJMVHEJZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
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	4.23
logP	4.0208
PSA	24.75
MR	98.2537
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.51963
PM7_Total_Energy_ev	-3621.08434
PM7_Electronic_Energy_ev	-28178.23245
PM7_Dipole_Debye	24.31053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.43
PM7_LUMO_Energy_ev	-3.752
PM7_COSMO_Area_square_ang	364.61
PM7_COSMO_Volue_cubic_ang	427.86
PM7_Electron_Affinity_ev	3.752
PM7_Ionization_Energy_ev	11.43
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-7.591
PM7_Electronigativity_ev	7.591
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	7.504985803594686
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{S})-1-(pyrrolidin-1-ium-1-ylmethyl)propyl]acetamide
SMILES	c1cc(c(cc1CC(=O)N(C)C(CC)C[NH+]2CCCC2)Cl)Cl
Canonical_SMILES	CC[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C[NH+]1CCCC1
InChI	1/C17H24Cl2N2O/c1-3-14(12-21-8-4-5-9-21)20(2)17(22)11-13-6-7-15(18)16(19)10-13/h6-7,10,14H,3-5,8-9,11-12H2,1-2H3/p+1/fC17H25Cl2N2O/h21H/q+1
InChI_3D	1S/C17H24Cl2N2O/c1-3-14(12-21-8-4-5-9-21)20(2)17(22)11-13-6-7-15(18)16(19)10-13/h6-7,10,14H,3-5,8-9,11-12H2,1-2H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:12,13,15,8,9,1,2,10,11,3,14,16,4,17,5,6,7,21,22,19,18,20/E:(4,5)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;;s4s7;s12;;s15s16;s10s11s16;s7s13s17;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;s18;/rC:2.7853,4.9819,0;3.5299,5.6495,0;1.6234,6.2706,0;1.8331,5.2875,0;3.3202,6.6325,0;2.3659,6.9481,0;.3497,3.946,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6852,5.0656,0;-.8121,5.2307,0;1.0914,4.6168,0;-2.0145,4.3239,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;.5597,2.9683,0;4.0648,7.3,0;2.1573,7.9261,0;2.8896,4.4929,0;4.0053,5.4946,0;1.1473,6.4234,0;.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;-2.3144,5.401,0;-3.0561,4.7303,0;-3.0206,5.4365,0;-.3232,5.3357,0;-1.3009,5.1257,0;-.9171,5.7195,0;.756,4.9876,0;1.4267,4.2459,0;-1.6436,4.6593,0;-2.3853,3.9886,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;.835,1.9145,0;
Duplicates	CHEMBL105783_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105783_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105783_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105783_p7.sdf