CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104834_p0 (5034)

Formula C₁₈H₂₆Cl₂N₂

MW 341.32

InChIKey NREHOBGKKWFKES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 4.8613

PSA 15.27

MR 99.6897

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.5447

PM7_Total_Energy_ev -3468.23088

PM7_Electronic_Energy_ev -27548.25565

PM7_Dipole_Debye 4.52601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.504

PM7_COSMO_Area_square_ang 366.18

PM7_COSMO_Volue_cubic_ang 420.6

PM7_Electron_Affinity_ev 0.504

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 2.621182011501138

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

SMILES c1cc(c(cc1CCNC2CCCCC2N3CCCC3)Cl)Cl

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

InChI 1/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2

InChI_3D 1S/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2/t17-,18+/m1/s1

AuxInfo 1/0/N:8,7,9,10,12,11,1,2,17,18,13,14,3,4,5,6,16,15,21,22,20,19/E:(3,4)(11,12)/rA:48cCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;s4;s17;s13s14s15;s16s18;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s20;/rC:4.9568,5.8676,0;5.8199,6.3727,0;5.8289,4.3676,0;4.9568,4.8676,0;6.6919,5.8727,0;6.7008,4.8676,0;-1.1345,3.8803,0;-.7984,4.8222,0;;1.0015,0,0;-.4912,3.1146,0;.1909,5.0002,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.8442,4.2363,0;4.0916,4.3663,0;3.2263,3.8649,0;.5008,1.5426,0;2.3611,3.3636,0;7.5549,6.3778,0;7.5683,4.3702,0;4.523,6.1163,0;5.8176,6.8727,0;5.8289,3.8676,0;-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;-.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;.9905,3.2056,0;1.1635,4.6211,0;4.3422,3.9336,0;3.8409,4.7989,0;3.477,3.4323,0;2.9757,4.2976,0;2.3618,2.8636,0;

Duplicates CHEMBL104834_p0;CHEMBL320828_p0;CHEMBL1979819_m1_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104834_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104834_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104834_p0.sdf

Formula	C₁₈H₂₆Cl₂N₂
MW	341.32
InChIKey	NREHOBGKKWFKES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	4.8613
PSA	15.27
MR	99.6897
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.5447
PM7_Total_Energy_ev	-3468.23088
PM7_Electronic_Energy_ev	-27548.25565
PM7_Dipole_Debye	4.52601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.504
PM7_COSMO_Area_square_ang	366.18
PM7_COSMO_Volue_cubic_ang	420.6
PM7_Electron_Affinity_ev	0.504
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	2.621182011501138
OPENEYE_Name	(1~{R},2~{S})-~{N}-[2-(3,4-dichlorophenyl)ethyl]-2-pyrrolidin-1-yl-cyclohexanamine
SMILES	c1cc(c(cc1CCNC2CCCCC2N3CCCC3)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)CCN[C@@H]1CCCC[C@@H]1N1CCCC1
InChI	1/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2
InChI_3D	1S/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2/t17-,18+/m1/s1
AuxInfo	1/0/N:8,7,9,10,12,11,1,2,17,18,13,14,3,4,5,6,16,15,21,22,20,19/E:(3,4)(11,12)/rA:48cCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;s4;s17;s13s14s15;s16s18;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s20;/rC:4.9568,5.8676,0;5.8199,6.3727,0;5.8289,4.3676,0;4.9568,4.8676,0;6.6919,5.8727,0;6.7008,4.8676,0;-1.1345,3.8803,0;-.7984,4.8222,0;;1.0015,0,0;-.4912,3.1146,0;.1909,5.0002,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.8442,4.2363,0;4.0916,4.3663,0;3.2263,3.8649,0;.5008,1.5426,0;2.3611,3.3636,0;7.5549,6.3778,0;7.5683,4.3702,0;4.523,6.1163,0;5.8176,6.8727,0;5.8289,3.8676,0;-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;-.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;.9905,3.2056,0;1.1635,4.6211,0;4.3422,3.9336,0;3.8409,4.7989,0;3.477,3.4323,0;2.9757,4.2976,0;2.3618,2.8636,0;
Duplicates	CHEMBL104834_p0;CHEMBL320828_p0;CHEMBL1979819_m1_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104834_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104834_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104834_p0.sdf