CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102695_p0 (2823)

Formula C₂₀H₃₀Cl₂N₂

MW 369.38

InChIKey FBINLPWZDBDJAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

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 5.94

logP 5.2027

PSA 6.48

MR 109.398

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.9384

PM7_Total_Energy_ev -3767.61225

PM7_Electronic_Energy_ev -32875.97388

PM7_Dipole_Debye 2.92998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.291

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 385.3

PM7_COSMO_Volue_cubic_ang 469.37

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 8.291

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 2.5369168176523877

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

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

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

InChI 1/C20H30Cl2N2/c1-2-23(14-11-16-9-10-17(21)18(22)15-16)19-7-3-4-8-20(19)24-12-5-6-13-24/h9-10,15,19-20H,2-8,11-14H2,1H3

InChI_3D 1S/C20H30Cl2N2/c1-2-23(14-11-16-9-10-17(21)18(22)15-16)19-7-3-4-8-20(19)24-12-5-6-13-24/h9-10,15,19-20H,2-8,11-14H2,1H3/t19-,20+/m1/s1

AuxInfo 1/0/N:17,19,8,7,9,10,12,11,1,2,18,13,14,20,3,4,5,6,16,15,23,24,22,21/E:(5,6)(12,13)/rA:54cCCCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s17;s18;s13s14s15;s16s19s20;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;/rC:-.5795,9.1637,0;-.2393,10.104,0;1.0505,8.5687,0;.0604,8.3951,0;.7508,10.2776,0;1.4007,9.5109,0;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;-2.9429,5.236,0;-.2839,7.4562,0;-1.9577,5.4072,0;-.6282,6.5174,0;.5008,1.5426,0;-.9725,5.5785,0;1.091,11.218,0;2.3857,9.6836,0;-1.072,9.0773,0;-.5608,10.4869,0;1.3704,8.1844,0;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;-3.0285,5.7286,0;-2.8573,4.7433,0;-3.4355,5.1503,0;.1855,7.2841,0;-.7533,7.6284,0;-1.872,4.9146,0;-2.0433,5.8998,0;-.1587,6.3452,0;-1.0976,6.6895,0;

Duplicates CHEMBL102695_p0;CHEMBL103065_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102695_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102695_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102695_p0.sdf

Formula	C₂₀H₃₀Cl₂N₂
MW	369.38
InChIKey	FBINLPWZDBDJAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
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	5.94
logP	5.2027
PSA	6.48
MR	109.398
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.9384
PM7_Total_Energy_ev	-3767.61225
PM7_Electronic_Energy_ev	-32875.97388
PM7_Dipole_Debye	2.92998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.291
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	385.3
PM7_COSMO_Volue_cubic_ang	469.37
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	8.291
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	2.5369168176523877
OPENEYE_Name	(1~{R},2~{S})-~{N}-[2-(3,4-dichlorophenyl)ethyl]-~{N}-ethyl-2-pyrrolidin-1-yl-cyclohexanamine
SMILES	c1cc(c(cc1CCN(C2CCCCC2N3CCCC3)CC)Cl)Cl
Canonical_SMILES	CCN([C@@H]1CCCC[C@@H]1N1CCCC1)CCc1ccc(c(c1)Cl)Cl
InChI	1/C20H30Cl2N2/c1-2-23(14-11-16-9-10-17(21)18(22)15-16)19-7-3-4-8-20(19)24-12-5-6-13-24/h9-10,15,19-20H,2-8,11-14H2,1H3
InChI_3D	1S/C20H30Cl2N2/c1-2-23(14-11-16-9-10-17(21)18(22)15-16)19-7-3-4-8-20(19)24-12-5-6-13-24/h9-10,15,19-20H,2-8,11-14H2,1H3/t19-,20+/m1/s1
AuxInfo	1/0/N:17,19,8,7,9,10,12,11,1,2,18,13,14,20,3,4,5,6,16,15,23,24,22,21/E:(5,6)(12,13)/rA:54cCCCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s17;s18;s13s14s15;s16s19s20;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;/rC:-.5795,9.1637,0;-.2393,10.104,0;1.0505,8.5687,0;.0604,8.3951,0;.7508,10.2776,0;1.4007,9.5109,0;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;-2.9429,5.236,0;-.2839,7.4562,0;-1.9577,5.4072,0;-.6282,6.5174,0;.5008,1.5426,0;-.9725,5.5785,0;1.091,11.218,0;2.3857,9.6836,0;-1.072,9.0773,0;-.5608,10.4869,0;1.3704,8.1844,0;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;-3.0285,5.7286,0;-2.8573,4.7433,0;-3.4355,5.1503,0;.1855,7.2841,0;-.7533,7.6284,0;-1.872,4.9146,0;-2.0433,5.8998,0;-.1587,6.3452,0;-1.0976,6.6895,0;
Duplicates	CHEMBL102695_p0;CHEMBL103065_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102695_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102695_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102695_p0.sdf