CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105783_p0 (6019)

Formula C₁₇H₂₄Cl₂N₂O

MW 343.3

InChIKey RHSPGIIFRVLNFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 3.8066

PSA 23.55

MR 97.291

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.37947

PM7_Total_Energy_ev -3613.74995

PM7_Electronic_Energy_ev -27678.74168

PM7_Dipole_Debye 7.65298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 365.55

PM7_COSMO_Volue_cubic_ang 423.63

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 2.560629020643303

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

SMILES c1cc(c(cc1CC(=O)N(C)C(CC)CN2CCCC2)Cl)Cl

Canonical_SMILES CC[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1

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

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/t14-/m0/s1

AuxInfo 1/0/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)/rA:46cCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.5062,5.2678,0;-4.5062,5.2707,0;-3.5061,3.5327,0;-3.0036,4.4033,0;-5.0087,4.4001,0;-4.5112,3.5267,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.4977,3.5457,0;-1.0009,2.6743,0;-2.0036,4.4048,0;1.4977,3.5441,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.0087,4.403,0;-5.0112,2.6606,0;-3.2562,5.7009,0;-4.7556,5.704,0;-3.2548,3.1005,0;.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;2.497,4.0457,0;2.4985,3.0457,0;2.9977,3.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;1.4985,3.0441,0;1.497,4.0441,0;-.0007,2.5418,0;.9993,2.5434,0;.497,4.0426,0;

Duplicates CHEMBL105783_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105783_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105783_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105783_p0.sdf

Formula	C₁₇H₂₄Cl₂N₂O
MW	343.3
InChIKey	RHSPGIIFRVLNFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	3.8066
PSA	23.55
MR	97.291
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.37947
PM7_Total_Energy_ev	-3613.74995
PM7_Electronic_Energy_ev	-27678.74168
PM7_Dipole_Debye	7.65298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	365.55
PM7_COSMO_Volue_cubic_ang	423.63
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	2.560629020643303
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{S})-1-(pyrrolidin-1-ylmethyl)propyl]acetamide
SMILES	c1cc(c(cc1CC(=O)N(C)C(CC)CN2CCCC2)Cl)Cl
Canonical_SMILES	CC[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1
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
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/t14-/m0/s1
AuxInfo	1/0/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)/rA:46cCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.5062,5.2678,0;-4.5062,5.2707,0;-3.5061,3.5327,0;-3.0036,4.4033,0;-5.0087,4.4001,0;-4.5112,3.5267,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.4977,3.5457,0;-1.0009,2.6743,0;-2.0036,4.4048,0;1.4977,3.5441,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.0087,4.403,0;-5.0112,2.6606,0;-3.2562,5.7009,0;-4.7556,5.704,0;-3.2548,3.1005,0;.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;2.497,4.0457,0;2.4985,3.0457,0;2.9977,3.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;1.4985,3.0441,0;1.497,4.0441,0;-.0007,2.5418,0;.9993,2.5434,0;.497,4.0426,0;
Duplicates	CHEMBL105783_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105783_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105783_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105783_p0.sdf