CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01407_s0_p0 (1576)

Formula C₁₂H₁₈Cl₂N₂O

MW 277.19

InChIKey STJMRWALKKWQGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.9692

PSA 58.28

MR 73.8689

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.07107

PM7_Total_Energy_ev -2918.95366

PM7_Electronic_Energy_ev -19139.00774

PM7_Dipole_Debye 3.16973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 299.94

PM7_COSMO_Volue_cubic_ang 326

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 2.7372112815437903

OPENEYE_Name (1~{R})-1-(4-amino-3,5-dichloro-phenyl)-2-(~{tert}-butylamino)ethanol

SMILES c1c(cc(c(c1Cl)N)Cl)C(CNC(C)(C)C)O

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

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/t10-/m0/s1

AuxInfo 1/0/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)/rA:35cCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4605,-3.0063,0;-2.4619,-2.0048,0;-4.4619,-2.0077,0;-2.5981,-.505,0;-1.7328,-.0038,0;-3.4619,-2.0063,0;1.735,2.0001,0;-3.4634,-1.0063,0;-1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-3.9605,-3.007,0;-2.9605,-3.0055,0;-3.4598,-3.5063,0;-2.4612,-2.5048,0;-2.4627,-1.5048,0;-1.9619,-2.0041,0;-4.4612,-2.5077,0;-4.4627,-1.5077,0;-4.9619,-2.0084,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-1.9834,.4289,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.8968,-.7569,0;-.7315,-.8683,0;

Duplicates DB01407_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01407_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01407_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01407_s0_p0.sdf

Formula	C₁₂H₁₈Cl₂N₂O
MW	277.19
InChIKey	STJMRWALKKWQGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.9692
PSA	58.28
MR	73.8689
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.07107
PM7_Total_Energy_ev	-2918.95366
PM7_Electronic_Energy_ev	-19139.00774
PM7_Dipole_Debye	3.16973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	299.94
PM7_COSMO_Volue_cubic_ang	326
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	2.7372112815437903
OPENEYE_Name	(1~{R})-1-(4-amino-3,5-dichloro-phenyl)-2-(~{tert}-butylamino)ethanol
SMILES	c1c(cc(c(c1Cl)N)Cl)C(CNC(C)(C)C)O
Canonical_SMILES	O[C@H](c1cc(Cl)c(c(c1)Cl)N)CNC(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
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/t10-/m0/s1
AuxInfo	1/0/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)/rA:35cCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4605,-3.0063,0;-2.4619,-2.0048,0;-4.4619,-2.0077,0;-2.5981,-.505,0;-1.7328,-.0038,0;-3.4619,-2.0063,0;1.735,2.0001,0;-3.4634,-1.0063,0;-1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-3.9605,-3.007,0;-2.9605,-3.0055,0;-3.4598,-3.5063,0;-2.4612,-2.5048,0;-2.4627,-1.5048,0;-1.9619,-2.0041,0;-4.4612,-2.5077,0;-4.4627,-1.5077,0;-4.9619,-2.0084,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-1.9834,.4289,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.8968,-.7569,0;-.7315,-.8683,0;
Duplicates	DB01407_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01407_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01407_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01407_s0_p0.sdf