CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194291_s0_p0 (107559)

Formula C₁₆H₂₂Cl₂N₂O

MW 329.27

InChIKey JGPNMZWFVRQNGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 3.9382

PSA 23.55

MR 88.7905

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.0382

PM7_Total_Energy_ev -3463.67302

PM7_Electronic_Energy_ev -26710.68542

PM7_Dipole_Debye 3.87383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 328.61

PM7_COSMO_Volue_cubic_ang 395.5

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 2.953335575679172

OPENEYE_Name 3,4-dichloro-~{N}-[(1~{R},2~{S})-2-(dimethylamino)cyclohexyl]-~{N}-methyl-benzamide

SMILES c1cc(c(cc1C(=O)N(C2CCCCC2N(C)C)C)Cl)Cl

Canonical_SMILES CN([C@H]1CCCC[C@H]1N(C(=O)c1ccc(c(c1)Cl)Cl)C)C

InChI 1/C16H22Cl2N2O/c1-19(2)14-6-4-5-7-15(14)20(3)16(21)11-8-9-12(17)13(18)10-11/h8-10,14-15H,4-7H2,1-3H3

InChI_3D 1S/C16H22Cl2N2O/c1-19(2)14-6-4-5-7-15(14)20(3)16(21)11-8-9-12(17)13(18)10-11/h8-10,14-15H,4-7H2,1-3H3/t14-,15+/m0/s1

AuxInfo 1/0/N:15,16,14,9,8,11,10,1,2,3,4,5,6,13,12,7,20,21,18,17,19/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;s10;s11s12;;;;s7s12s14;s13s15s16;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;5.4458,-1.4942,0;4.8071,-2.2637,0;5.1042,-.5543,0;3.8168,-2.0916,0;4.1138,-.3822,0;3.4651,-1.15,0;3.25,1.119,0;1.0852,-1.5356,0;1.9579,-3.0317,0;3.2485,.119,0;1.9535,-2.0317,0;2.3803,-1.3797,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.8785,-1.2435,0;5.7685,-1.8761,0;5.2413,-2.5118,0;4.6378,-2.7341,0;5.1034,-.0543,0;5.5965,-.4672,0;3.819,-2.5916,0;3.325,-2.1816,0;4.2846,.0877,0;3.1435,-.7671,0;2.75,1.1198,0;3.75,1.1183,0;3.2507,1.619,0;.8372,-1.9697,0;1.3333,-1.1015,0;.6511,-1.2875,0;2.4579,-3.0295,0;1.4579,-3.0339,0;1.9601,-3.5317,0;

Duplicates ChEBI194291_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194291_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194291_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194291_s0_p0.sdf

Formula	C₁₆H₂₂Cl₂N₂O
MW	329.27
InChIKey	JGPNMZWFVRQNGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	3.9382
PSA	23.55
MR	88.7905
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.0382
PM7_Total_Energy_ev	-3463.67302
PM7_Electronic_Energy_ev	-26710.68542
PM7_Dipole_Debye	3.87383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	328.61
PM7_COSMO_Volue_cubic_ang	395.5
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	2.953335575679172
OPENEYE_Name	3,4-dichloro-~{N}-[(1~{R},2~{S})-2-(dimethylamino)cyclohexyl]-~{N}-methyl-benzamide
SMILES	c1cc(c(cc1C(=O)N(C2CCCCC2N(C)C)C)Cl)Cl
Canonical_SMILES	CN([C@H]1CCCC[C@H]1N(C(=O)c1ccc(c(c1)Cl)Cl)C)C
InChI	1/C16H22Cl2N2O/c1-19(2)14-6-4-5-7-15(14)20(3)16(21)11-8-9-12(17)13(18)10-11/h8-10,14-15H,4-7H2,1-3H3
InChI_3D	1S/C16H22Cl2N2O/c1-19(2)14-6-4-5-7-15(14)20(3)16(21)11-8-9-12(17)13(18)10-11/h8-10,14-15H,4-7H2,1-3H3/t14-,15+/m0/s1
AuxInfo	1/0/N:15,16,14,9,8,11,10,1,2,3,4,5,6,13,12,7,20,21,18,17,19/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;s10;s11s12;;;;s7s12s14;s13s15s16;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;5.4458,-1.4942,0;4.8071,-2.2637,0;5.1042,-.5543,0;3.8168,-2.0916,0;4.1138,-.3822,0;3.4651,-1.15,0;3.25,1.119,0;1.0852,-1.5356,0;1.9579,-3.0317,0;3.2485,.119,0;1.9535,-2.0317,0;2.3803,-1.3797,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.8785,-1.2435,0;5.7685,-1.8761,0;5.2413,-2.5118,0;4.6378,-2.7341,0;5.1034,-.0543,0;5.5965,-.4672,0;3.819,-2.5916,0;3.325,-2.1816,0;4.2846,.0877,0;3.1435,-.7671,0;2.75,1.1198,0;3.75,1.1183,0;3.2507,1.619,0;.8372,-1.9697,0;1.3333,-1.1015,0;.6511,-1.2875,0;2.4579,-3.0295,0;1.4579,-3.0339,0;1.9601,-3.5317,0;
Duplicates	ChEBI194291_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194291_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194291_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194291_s0_p0.sdf