CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101909_p0 (2054)

Formula C₁₈H₂₆Cl₂N₂

MW 341.32

InChIKey XCOGIMDBQHELKZ-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 4

Unbranched_Chain 1

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 5.46

logP 4.7701

PSA 6.48

MR 99.784

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.30331

PM7_Total_Energy_ev -3467.66342

PM7_Electronic_Energy_ev -28672.02467

PM7_Dipole_Debye 4.75565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 347.98

PM7_COSMO_Volue_cubic_ang 422.39

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 2.514815245229863

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

SMILES c1cc(c(cc1CN(C2CCCCC2N3CCCC3)C)Cl)Cl

Canonical_SMILES CN([C@H]1CCCC[C@H]1N1CCCC1)Cc1ccc(c(c1)Cl)Cl

InChI 1/C18H26Cl2N2/c1-21(13-14-8-9-15(19)16(20)12-14)17-6-2-3-7-18(17)22-10-4-5-11-22/h8-9,12,17-18H,2-7,10-11,13H2,1H3

InChI_3D 1S/C18H26Cl2N2/c1-21(13-14-8-9-15(19)16(20)12-14)17-6-2-3-7-18(17)22-10-4-5-11-22/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18+/m0/s1

AuxInfo 1/0/N:17,8,7,9,10,12,11,1,2,13,14,3,18,4,5,6,16,15,21,22,20,19/E:(4,5)(10,11)/rA:48cCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s13s14s15;s16s17s18;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;s17;s18;s18;/rC:-.443,7.6491,0;-.1028,8.5895,0;1.1869,7.0542,0;.1968,6.8806,0;.8873,8.7631,0;1.5372,7.9963,0;2.1289,3.8853,0;1.79,4.8261,0;;1.0015,0,0;1.488,3.1176,0;.8002,5.0011,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.1492,4.2352,0;-1.477,4.8315,0;-.1475,5.9417,0;.5008,1.5426,0;-.4918,5.0028,0;1.2274,9.7035,0;2.5221,8.169,0;-.9355,7.5627,0;-.4244,8.9723,0;1.5068,6.6699,0;2.4505,3.5024,0;2.5623,4.1347,0;2.2826,4.9118,0;1.7907,5.3261,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.3172,2.6477,0;1.9214,2.8683,0;.9723,5.4705,0;.3682,5.253,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.006,3.2041,0;-.2834,3.9846,0;-1.3913,4.3389,0;-1.5626,5.3242,0;-1.9696,4.7459,0;.322,5.7695,0;-.6169,6.1138,0;

Duplicates CHEMBL101909_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101909_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101909_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101909_p0.sdf

Formula	C₁₈H₂₆Cl₂N₂
MW	341.32
InChIKey	XCOGIMDBQHELKZ-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	4
Unbranched_Chain	1
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	5.46
logP	4.7701
PSA	6.48
MR	99.784
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.30331
PM7_Total_Energy_ev	-3467.66342
PM7_Electronic_Energy_ev	-28672.02467
PM7_Dipole_Debye	4.75565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	347.98
PM7_COSMO_Volue_cubic_ang	422.39
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	2.514815245229863
OPENEYE_Name	(1~{S},2~{R})-~{N}-[(3,4-dichlorophenyl)methyl]-~{N}-methyl-2-pyrrolidin-1-yl-cyclohexanamine
SMILES	c1cc(c(cc1CN(C2CCCCC2N3CCCC3)C)Cl)Cl
Canonical_SMILES	CN([C@H]1CCCC[C@H]1N1CCCC1)Cc1ccc(c(c1)Cl)Cl
InChI	1/C18H26Cl2N2/c1-21(13-14-8-9-15(19)16(20)12-14)17-6-2-3-7-18(17)22-10-4-5-11-22/h8-9,12,17-18H,2-7,10-11,13H2,1H3
InChI_3D	1S/C18H26Cl2N2/c1-21(13-14-8-9-15(19)16(20)12-14)17-6-2-3-7-18(17)22-10-4-5-11-22/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18+/m0/s1
AuxInfo	1/0/N:17,8,7,9,10,12,11,1,2,13,14,3,18,4,5,6,16,15,21,22,20,19/E:(4,5)(10,11)/rA:48cCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s13s14s15;s16s17s18;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;s17;s18;s18;/rC:-.443,7.6491,0;-.1028,8.5895,0;1.1869,7.0542,0;.1968,6.8806,0;.8873,8.7631,0;1.5372,7.9963,0;2.1289,3.8853,0;1.79,4.8261,0;;1.0015,0,0;1.488,3.1176,0;.8002,5.0011,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.1492,4.2352,0;-1.477,4.8315,0;-.1475,5.9417,0;.5008,1.5426,0;-.4918,5.0028,0;1.2274,9.7035,0;2.5221,8.169,0;-.9355,7.5627,0;-.4244,8.9723,0;1.5068,6.6699,0;2.4505,3.5024,0;2.5623,4.1347,0;2.2826,4.9118,0;1.7907,5.3261,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.3172,2.6477,0;1.9214,2.8683,0;.9723,5.4705,0;.3682,5.253,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.006,3.2041,0;-.2834,3.9846,0;-1.3913,4.3389,0;-1.5626,5.3242,0;-1.9696,4.7459,0;.322,5.7695,0;-.6169,6.1138,0;
Duplicates	CHEMBL101909_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101909_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101909_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101909_p0.sdf