CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104992_p0 (5189)

Formula C₂₁H₃₂Cl₂N₂

MW 383.4

InChIKey SNRSWLYCALRVHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

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 6.44

logP 5.5928

PSA 6.48

MR 114.205

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.0094

PM7_Total_Energy_ev -3917.60183

PM7_Electronic_Energy_ev -34947.04079

PM7_Dipole_Debye 4.95184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.306

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 404

PM7_COSMO_Volue_cubic_ang 490.12

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 8.306

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 2.534287295134856

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

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

Canonical_SMILES CCCN([C@H]1CCCC[C@H]1N1CCCC1)CCc1ccc(c(c1)Cl)Cl

InChI 1/C21H32Cl2N2/c1-2-12-24(15-11-17-9-10-18(22)19(23)16-17)20-7-3-4-8-21(20)25-13-5-6-14-25/h9-10,16,20-21H,2-8,11-15H2,1H3

InChI_3D 1S/C21H32Cl2N2/c1-2-12-24(15-11-17-9-10-18(22)19(23)16-17)20-7-3-4-8-21(20)25-13-5-6-14-25/h9-10,16,20-21H,2-8,11-15H2,1H3/t20-,21+/m0/s1

AuxInfo 1/0/N:17,19,8,7,9,10,12,11,1,2,18,21,13,14,20,3,4,5,6,16,15,24,25,23,22/E:(5,6)(13,14)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s17;s18;s19;s13s14s15;s16s20s21;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;s19;s19;s20;s20;s21;s21;/rC:1.0465,7.8178,0;1.3949,8.7552,0;-.5816,8.4176,0;.0615,7.6451,0;.7518,9.5277,0;-.2398,9.3629,0;2.13,3.1353,0;1.7912,4.0761,0;;1.0015,0,0;1.4891,2.3676,0;.8013,4.2511,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.1503,3.4852,0;-3.927,4.3147,0;-.2828,6.7062,0;-2.9418,4.486,0;-.627,5.7674,0;-1.9565,4.6572,0;.5008,1.5426,0;-.9713,4.8285,0;1.1002,10.4651,0;-.8796,10.1314,0;1.3664,7.4336,0;1.8878,8.8394,0;-1.0741,8.3313,0;2.4516,2.7524,0;2.5634,3.3847,0;2.2838,4.1618,0;1.7919,4.5761,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.3184,1.8977,0;1.9225,2.1183,0;.9734,4.7205,0;.3694,4.503,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0072,2.4541,0;-.2823,3.2346,0;-4.0126,4.8073,0;-3.8413,3.8221,0;-4.4196,4.229,0;-.7522,6.8784,0;.1867,6.5341,0;-2.8561,3.9933,0;-3.0274,4.9786,0;-1.0965,5.9395,0;-.1576,5.5952,0;-1.8709,4.1646,0;-2.0422,5.1498,0;

Duplicates CHEMBL104992_p0;CHEMBL316797_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104992_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104992_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104992_p0.sdf

Formula	C₂₁H₃₂Cl₂N₂
MW	383.4
InChIKey	SNRSWLYCALRVHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
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	6.44
logP	5.5928
PSA	6.48
MR	114.205
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.0094
PM7_Total_Energy_ev	-3917.60183
PM7_Electronic_Energy_ev	-34947.04079
PM7_Dipole_Debye	4.95184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.306
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	404
PM7_COSMO_Volue_cubic_ang	490.12
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	8.306
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	2.534287295134856
OPENEYE_Name	(1~{S},2~{R})-~{N}-[2-(3,4-dichlorophenyl)ethyl]-~{N}-propyl-2-pyrrolidin-1-yl-cyclohexanamine
SMILES	c1cc(c(cc1CCN(C2CCCCC2N3CCCC3)CCC)Cl)Cl
Canonical_SMILES	CCCN([C@H]1CCCC[C@H]1N1CCCC1)CCc1ccc(c(c1)Cl)Cl
InChI	1/C21H32Cl2N2/c1-2-12-24(15-11-17-9-10-18(22)19(23)16-17)20-7-3-4-8-21(20)25-13-5-6-14-25/h9-10,16,20-21H,2-8,11-15H2,1H3
InChI_3D	1S/C21H32Cl2N2/c1-2-12-24(15-11-17-9-10-18(22)19(23)16-17)20-7-3-4-8-21(20)25-13-5-6-14-25/h9-10,16,20-21H,2-8,11-15H2,1H3/t20-,21+/m0/s1
AuxInfo	1/0/N:17,19,8,7,9,10,12,11,1,2,18,21,13,14,20,3,4,5,6,16,15,24,25,23,22/E:(5,6)(13,14)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s17;s18;s19;s13s14s15;s16s20s21;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;s19;s19;s20;s20;s21;s21;/rC:1.0465,7.8178,0;1.3949,8.7552,0;-.5816,8.4176,0;.0615,7.6451,0;.7518,9.5277,0;-.2398,9.3629,0;2.13,3.1353,0;1.7912,4.0761,0;;1.0015,0,0;1.4891,2.3676,0;.8013,4.2511,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.1503,3.4852,0;-3.927,4.3147,0;-.2828,6.7062,0;-2.9418,4.486,0;-.627,5.7674,0;-1.9565,4.6572,0;.5008,1.5426,0;-.9713,4.8285,0;1.1002,10.4651,0;-.8796,10.1314,0;1.3664,7.4336,0;1.8878,8.8394,0;-1.0741,8.3313,0;2.4516,2.7524,0;2.5634,3.3847,0;2.2838,4.1618,0;1.7919,4.5761,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.3184,1.8977,0;1.9225,2.1183,0;.9734,4.7205,0;.3694,4.503,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0072,2.4541,0;-.2823,3.2346,0;-4.0126,4.8073,0;-3.8413,3.8221,0;-4.4196,4.229,0;-.7522,6.8784,0;.1867,6.5341,0;-2.8561,3.9933,0;-3.0274,4.9786,0;-1.0965,5.9395,0;-.1576,5.5952,0;-1.8709,4.1646,0;-2.0422,5.1498,0;
Duplicates	CHEMBL104992_p0;CHEMBL316797_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104992_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104992_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104992_p0.sdf