CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194291_s0_p7 (107560)

Formula C₁₆H₂₃Cl₂N₂O

MW 330.28

InChIKey JGPNMZWFVRQNGU-SXZQVYJYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 2.5211

PSA 24.75

MR 90.0482

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.23023

PM7_Total_Energy_ev -3471.04005

PM7_Electronic_Energy_ev -27146.60265

PM7_Dipole_Debye 19.06522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.105

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 329.78

PM7_COSMO_Volue_cubic_ang 399.44

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 12.105

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -7.8715

PM7_Electronigativity_ev 7.8715

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 7.317882632573521

OPENEYE_Name [(1~{S},2~{R})-2-[(3,4-dichlorobenzoyl)-methyl-amino]cyclohexyl]-dimethyl-ammonium

SMILES c1cc(c(cc1C(=O)N(C2CCCCC2[NH+](C)C)C)Cl)Cl

Canonical_SMILES C[NH+]([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/p+1/fC16H23Cl2N2O/h19H/q+1

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/p+1/t14-,15+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;2.4573,-2.8955,0;1.0897,-2.5356,0;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;2.0254,-3.1474,0;2.8892,-2.6436,0;2.7092,-3.3274,0;1.3416,-2.9675,0;.8378,-2.1037,0;.6578,-2.7875,0;1.7015,-1.5998,0;

Duplicates ChEBI194291_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194291_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194291_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194291_s0_p7.sdf

Formula	C₁₆H₂₃Cl₂N₂O
MW	330.28
InChIKey	JGPNMZWFVRQNGU-SXZQVYJYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	2.5211
PSA	24.75
MR	90.0482
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.23023
PM7_Total_Energy_ev	-3471.04005
PM7_Electronic_Energy_ev	-27146.60265
PM7_Dipole_Debye	19.06522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.105
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	329.78
PM7_COSMO_Volue_cubic_ang	399.44
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	12.105
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-7.8715
PM7_Electronigativity_ev	7.8715
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	7.317882632573521
OPENEYE_Name	[(1~{S},2~{R})-2-[(3,4-dichlorobenzoyl)-methyl-amino]cyclohexyl]-dimethyl-ammonium
SMILES	c1cc(c(cc1C(=O)N(C2CCCCC2[NH+](C)C)C)Cl)Cl
Canonical_SMILES	C[NH+]([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/p+1/fC16H23Cl2N2O/h19H/q+1
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/p+1/t14-,15+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;2.4573,-2.8955,0;1.0897,-2.5356,0;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;2.0254,-3.1474,0;2.8892,-2.6436,0;2.7092,-3.3274,0;1.3416,-2.9675,0;.8378,-2.1037,0;.6578,-2.7875,0;1.7015,-1.5998,0;
Duplicates	ChEBI194291_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194291_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194291_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194291_s0_p7.sdf