CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105984_p0 (6259)

Formula C₁₈H₂₆Cl₂N₂O

MW 357.32

InChIKey XQRRYJUZESLMDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 3

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 4.72

logP 4.1967

PSA 23.55

MR 102.098

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.71704

PM7_Total_Energy_ev -3763.7082

PM7_Electronic_Energy_ev -29843.21675

PM7_Dipole_Debye 7.59296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 383.41

PM7_COSMO_Volue_cubic_ang 444.32

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -4.617

PM7_Electronigativity_ev 4.617

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 2.5590262905162064

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

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

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

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

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/t15-/m0/s1

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.4962,4.5457,0;-1.0009,2.6743,0;-2.0036,4.4048,0;1.4962,4.5441,0;.4962,4.5426,0;.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;2.4954,5.0457,0;2.9962,4.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;1.4954,5.0441,0;1.497,4.0441,0;-.0038,4.5418,0;.4954,5.0426,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;

Duplicates CHEMBL105984_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105984_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105984_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105984_p0.sdf

Formula	C₁₈H₂₆Cl₂N₂O
MW	357.32
InChIKey	XQRRYJUZESLMDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	3
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	4.72
logP	4.1967
PSA	23.55
MR	102.098
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.71704
PM7_Total_Energy_ev	-3763.7082
PM7_Electronic_Energy_ev	-29843.21675
PM7_Dipole_Debye	7.59296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	383.41
PM7_COSMO_Volue_cubic_ang	444.32
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-4.617
PM7_Electronigativity_ev	4.617
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	2.5590262905162064
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{S})-1-(pyrrolidin-1-ylmethyl)butyl]acetamide
SMILES	c1cc(c(cc1CC(=O)N(C)C(CCC)CN2CCCC2)Cl)Cl
Canonical_SMILES	CCC[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1
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
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/t15-/m0/s1
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.4962,4.5457,0;-1.0009,2.6743,0;-2.0036,4.4048,0;1.4962,4.5441,0;.4962,4.5426,0;.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;2.4954,5.0457,0;2.9962,4.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;1.4954,5.0441,0;1.497,4.0441,0;-.0038,4.5418,0;.4954,5.0426,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;
Duplicates	CHEMBL105984_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105984_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105984_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105984_p0.sdf