CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04411 (4724)

Formula C₁₁H₁₄Cl₂N₂O₃

MW 293.15

InChIKey BFLNGKUCFYKCFZ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 1.5551

PSA 95.58

MR 69.9577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.97432

PM7_Total_Energy_ev -3332.41541

PM7_Electronic_Energy_ev -20950.01571

PM7_Dipole_Debye 7.30728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.218

PM7_COSMO_Area_square_ang 292.18

PM7_COSMO_Volue_cubic_ang 323.44

PM7_Electron_Affinity_ev 0.218

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.507

PM7_Electronigativity_ev 4.507

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.3680402191653065

OPENEYE_Name ~{N}-[(1~{R},2~{R})-2-(4-aminophenyl)-2-hydroxy-1-(hydroxymethyl)ethyl]-2,2-dichloro-acetamide

SMILES c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)N

Canonical_SMILES OC[C@H]([C@@H](c1ccc(cc1)N)O)NC(=O)C(Cl)Cl

InChI 1/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/f/h15H

InChI_3D 1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/t8-,9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,11,9,10,7,17,18,12,13,15,16,14/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:32cCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s8s9;s6;s7s11;d7;s8;s9;s10;s10;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s12;s13;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;0,-3,0;0,-1,0;-2.5,-2.866,0;0,-2,0;0,3.0104,0;-1,-2,0;-1,-3.7321,0;0,-4,0;1,-1,0;-2.5,-3.866,0;-2.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-3,0;-.5,-3,0;-.5,-1,0;-3,-2.866,0;.5,-2,0;-.433,3.2604,0;.433,3.2604,0;-1.25,-1.567,0;.433,-4.25,0;1.25,-1.433,0;

Duplicates DB04411

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04411.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04411.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04411.sdf

Formula	C₁₁H₁₄Cl₂N₂O₃
MW	293.15
InChIKey	BFLNGKUCFYKCFZ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	1.5551
PSA	95.58
MR	69.9577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.97432
PM7_Total_Energy_ev	-3332.41541
PM7_Electronic_Energy_ev	-20950.01571
PM7_Dipole_Debye	7.30728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.218
PM7_COSMO_Area_square_ang	292.18
PM7_COSMO_Volue_cubic_ang	323.44
PM7_Electron_Affinity_ev	0.218
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.507
PM7_Electronigativity_ev	4.507
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.3680402191653065
OPENEYE_Name	~{N}-[(1~{R},2~{R})-2-(4-aminophenyl)-2-hydroxy-1-(hydroxymethyl)ethyl]-2,2-dichloro-acetamide
SMILES	c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)N
Canonical_SMILES	OC[C@H]([C@@H](c1ccc(cc1)N)O)NC(=O)C(Cl)Cl
InChI	1/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/f/h15H
InChI_3D	1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/t8-,9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,11,9,10,7,17,18,12,13,15,16,14/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:32cCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s8s9;s6;s7s11;d7;s8;s9;s10;s10;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s12;s13;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;0,-3,0;0,-1,0;-2.5,-2.866,0;0,-2,0;0,3.0104,0;-1,-2,0;-1,-3.7321,0;0,-4,0;1,-1,0;-2.5,-3.866,0;-2.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-3,0;-.5,-3,0;-.5,-1,0;-3,-2.866,0;.5,-2,0;-.433,3.2604,0;.433,3.2604,0;-1.25,-1.567,0;.433,-4.25,0;1.25,-1.433,0;
Duplicates	DB04411
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04411.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04411.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04411.sdf