CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01407_s0_p7 (1577)

Formula C₁₂H₁₉Cl₂N₂O

MW 278.2

InChIKey STJMRWALKKWQGH-IEOKEUKUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.5521

PSA 62.86

MR 75.1266

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.68115

PM7_Total_Energy_ev -2926.57891

PM7_Electronic_Energy_ev -19573.05049

PM7_Dipole_Debye 12.29624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.507

PM7_LUMO_Energy_ev -3.53

PM7_COSMO_Area_square_ang 296.99

PM7_COSMO_Volue_cubic_ang 328.33

PM7_Electron_Affinity_ev 3.53

PM7_Ionization_Energy_ev 11.507

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -7.5185

PM7_Electronigativity_ev 7.5185

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 7.086353547699637

OPENEYE_Name [(2~{R})-2-(4-amino-3,5-dichloro-phenyl)-2-hydroxy-ethyl]-~{tert}-butyl-ammonium

SMILES c1c(cc(c(c1Cl)N)Cl)C(C[NH2+]C(C)(C)C)O

Canonical_SMILES O[C@H](c1cc(Cl)c(c(c1)Cl)N)C[NH2+]C(C)(C)C

InChI 1/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/p+1/fC12H19Cl2N2O/h16H/q+1

InChI_3D 1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,10,3,5,6,11,4,12,16,17,13,14,15/E:(1,2,3)(4,5)(8,9)(13,14)/F:m/E:m/rA:36cCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;;;s3s10;s7s8s9;s4;s10s12;s11;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s13;s14;s15;s14;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.843,-2.3847,0;-4.4764,-2.7488,0;-5.4789,-1.0182,0;-3.2471,-.881,0;-2.3818,-.3797,0;-4.9777,-1.8835,0;1.735,2.0001,0;-4.1124,-1.3822,0;-1.8805,-1.245,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-6.0936,-1.9521,0;-5.5923,-2.8174,0;-6.2756,-2.6354,0;-4.9091,-2.9994,0;-4.0438,-2.4981,0;-4.2258,-3.1814,0;-5.0463,-.7675,0;-5.9116,-1.2688,0;-5.7296,-.5855,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-2.6324,.053,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.8617,-1.8149,0;-2.1299,-1.6784,0;-4.363,-.9496,0;

Duplicates DB01407_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01407_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01407_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01407_s0_p7.sdf

Formula	C₁₂H₁₉Cl₂N₂O
MW	278.2
InChIKey	STJMRWALKKWQGH-IEOKEUKUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.5521
PSA	62.86
MR	75.1266
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.68115
PM7_Total_Energy_ev	-2926.57891
PM7_Electronic_Energy_ev	-19573.05049
PM7_Dipole_Debye	12.29624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.507
PM7_LUMO_Energy_ev	-3.53
PM7_COSMO_Area_square_ang	296.99
PM7_COSMO_Volue_cubic_ang	328.33
PM7_Electron_Affinity_ev	3.53
PM7_Ionization_Energy_ev	11.507
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-7.5185
PM7_Electronigativity_ev	7.5185
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	7.086353547699637
OPENEYE_Name	[(2~{R})-2-(4-amino-3,5-dichloro-phenyl)-2-hydroxy-ethyl]-~{tert}-butyl-ammonium
SMILES	c1c(cc(c(c1Cl)N)Cl)C(C[NH2+]C(C)(C)C)O
Canonical_SMILES	O[C@H](c1cc(Cl)c(c(c1)Cl)N)C[NH2+]C(C)(C)C
InChI	1/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/p+1/fC12H19Cl2N2O/h16H/q+1
InChI_3D	1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,10,3,5,6,11,4,12,16,17,13,14,15/E:(1,2,3)(4,5)(8,9)(13,14)/F:m/E:m/rA:36cCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;;;s3s10;s7s8s9;s4;s10s12;s11;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s13;s14;s15;s14;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.843,-2.3847,0;-4.4764,-2.7488,0;-5.4789,-1.0182,0;-3.2471,-.881,0;-2.3818,-.3797,0;-4.9777,-1.8835,0;1.735,2.0001,0;-4.1124,-1.3822,0;-1.8805,-1.245,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-6.0936,-1.9521,0;-5.5923,-2.8174,0;-6.2756,-2.6354,0;-4.9091,-2.9994,0;-4.0438,-2.4981,0;-4.2258,-3.1814,0;-5.0463,-.7675,0;-5.9116,-1.2688,0;-5.7296,-.5855,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-2.6324,.053,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.8617,-1.8149,0;-2.1299,-1.6784,0;-4.363,-.9496,0;
Duplicates	DB01407_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01407_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01407_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01407_s0_p7.sdf