CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103519_p0 (3628)

Formula C₂₂H₃₂Cl₂N₂

MW 395.41

InChIKey KUFHVKLXHYGCLV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.32

logP 5.5928

PSA 6.48

MR 116.898

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.20104

PM7_Total_Energy_ev -4039.36247

PM7_Electronic_Energy_ev -36882.82248

PM7_Dipole_Debye 2.70846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 411.73

PM7_COSMO_Volue_cubic_ang 503.38

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 2.5430467821142413

OPENEYE_Name (1~{S},2~{R})-~{N}-(cyclopropylmethyl)-~{N}-[2-(3,4-dichlorophenyl)ethyl]-2-pyrrolidin-1-yl-cyclohexanamine

SMILES c1cc(c(cc1CCN(C2CCCCC2N3CCCC3)CC4CC4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)CCN([C@H]1CCCC[C@H]1N1CCCC1)CC1CC1

InChI 1/C22H32Cl2N2/c23-19-10-9-17(15-20(19)24)11-14-26(16-18-7-8-18)22-6-2-1-5-21(22)25-12-3-4-13-25/h9-10,15,18,21-22H,1-8,11-14,16H2

InChI_3D 1S/C22H32Cl2N2/c23-19-10-9-17(15-20(19)24)11-14-26(16-18-7-8-18)22-6-2-1-5-21(22)25-12-3-4-13-25/h9-10,15,18,21-22H,1-8,11-14,16H2/t21-,22+/m1/s1

AuxInfo 1/0/N:7,8,9,10,13,14,11,12,1,2,20,15,16,22,3,21,4,17,5,6,18,19,25,26,23,24/E:(3,4)(7,8)(12,13)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;;s11;s7;s8;s9;s10;s11s12;s13;s14s18;s4;s17;s20;s15s16s18;s19s21s22;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;/rC:5.5587,5.8468,0;6.5452,5.6829,0;5.2693,4.136,0;4.9189,5.0782,0;6.8955,4.7407,0;6.2593,3.9625,0;-1.1345,3.8803,0;-.7984,4.8222,0;;1.0015,0,0;1.8716,8.6683,0;1.003,9.1639,0;-.4912,3.1146,0;.1909,5.0002,0;-.3065,.9518,0;1.3133,.9518,0;1.0071,8.162,0;.4981,3.2926,0;.8442,4.2363,0;3.9332,5.2465,0;1.6146,6.5208,0;2.9475,5.4147,0;.5008,1.5426,0;1.9617,5.583,0;7.882,4.5768,0;6.6078,3.0252,0;5.3844,6.3155,0;6.8633,6.0686,0;4.9494,3.7517,0;-1.4549,3.4964,0;-1.5686,4.1283,0;-1.2913,4.9063,0;-.8007,5.3222,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.1909,9.053,0;2.1952,8.2871,0;.5103,9.2485,0;1.1718,9.6345,0;-.319,2.6452,0;-.9238,2.8639,0;.0173,5.4691,0;.622,5.2534,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.5151,8.0728,0;.9905,3.2056,0;1.2776,3.987,0;3.8491,4.7536,0;4.0173,5.7393,0;2.0835,6.6944,0;1.1457,6.3472,0;2.8633,4.9219,0;3.0316,5.9076,0;

Duplicates CHEMBL103519_p0;CHEMBL103849_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103519_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103519_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103519_p0.sdf

Formula	C₂₂H₃₂Cl₂N₂
MW	395.41
InChIKey	KUFHVKLXHYGCLV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.32
logP	5.5928
PSA	6.48
MR	116.898
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.20104
PM7_Total_Energy_ev	-4039.36247
PM7_Electronic_Energy_ev	-36882.82248
PM7_Dipole_Debye	2.70846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	411.73
PM7_COSMO_Volue_cubic_ang	503.38
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	2.5430467821142413
OPENEYE_Name	(1~{S},2~{R})-~{N}-(cyclopropylmethyl)-~{N}-[2-(3,4-dichlorophenyl)ethyl]-2-pyrrolidin-1-yl-cyclohexanamine
SMILES	c1cc(c(cc1CCN(C2CCCCC2N3CCCC3)CC4CC4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)CCN([C@H]1CCCC[C@H]1N1CCCC1)CC1CC1
InChI	1/C22H32Cl2N2/c23-19-10-9-17(15-20(19)24)11-14-26(16-18-7-8-18)22-6-2-1-5-21(22)25-12-3-4-13-25/h9-10,15,18,21-22H,1-8,11-14,16H2
InChI_3D	1S/C22H32Cl2N2/c23-19-10-9-17(15-20(19)24)11-14-26(16-18-7-8-18)22-6-2-1-5-21(22)25-12-3-4-13-25/h9-10,15,18,21-22H,1-8,11-14,16H2/t21-,22+/m1/s1
AuxInfo	1/0/N:7,8,9,10,13,14,11,12,1,2,20,15,16,22,3,21,4,17,5,6,18,19,25,26,23,24/E:(3,4)(7,8)(12,13)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;;s11;s7;s8;s9;s10;s11s12;s13;s14s18;s4;s17;s20;s15s16s18;s19s21s22;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;/rC:5.5587,5.8468,0;6.5452,5.6829,0;5.2693,4.136,0;4.9189,5.0782,0;6.8955,4.7407,0;6.2593,3.9625,0;-1.1345,3.8803,0;-.7984,4.8222,0;;1.0015,0,0;1.8716,8.6683,0;1.003,9.1639,0;-.4912,3.1146,0;.1909,5.0002,0;-.3065,.9518,0;1.3133,.9518,0;1.0071,8.162,0;.4981,3.2926,0;.8442,4.2363,0;3.9332,5.2465,0;1.6146,6.5208,0;2.9475,5.4147,0;.5008,1.5426,0;1.9617,5.583,0;7.882,4.5768,0;6.6078,3.0252,0;5.3844,6.3155,0;6.8633,6.0686,0;4.9494,3.7517,0;-1.4549,3.4964,0;-1.5686,4.1283,0;-1.2913,4.9063,0;-.8007,5.3222,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.1909,9.053,0;2.1952,8.2871,0;.5103,9.2485,0;1.1718,9.6345,0;-.319,2.6452,0;-.9238,2.8639,0;.0173,5.4691,0;.622,5.2534,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.5151,8.0728,0;.9905,3.2056,0;1.2776,3.987,0;3.8491,4.7536,0;4.0173,5.7393,0;2.0835,6.6944,0;1.1457,6.3472,0;2.8633,4.9219,0;3.0316,5.9076,0;
Duplicates	CHEMBL103519_p0;CHEMBL103849_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103519_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103519_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103519_p0.sdf