CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00446_t0 (456)

Formula C₁₁H₁₂Cl₂N₂O₅

MW 323.13

InChIKey WIIZWVCIJKGZOK-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 1.7145

PSA 119.22

MR 72.7948

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.32764

PM7_Total_Energy_ev -3892.78528

PM7_Electronic_Energy_ev -24302.21866

PM7_Dipole_Debye 4.01167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.346

PM7_LUMO_Energy_ev -1.781

PM7_COSMO_Area_square_ang 306.71

PM7_COSMO_Volue_cubic_ang 340.35

PM7_Electron_Affinity_ev 1.781

PM7_Ionization_Energy_ev 10.346

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -6.0635

PM7_Electronigativity_ev 6.0635

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 4.292589871570344

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

SMILES c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]

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

InChI 1/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/f/h14H

InChI_3D 1S/C11H13Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)(H,19,20)/t8-,9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,11,9,10,7,19,20,12,13,17,18,15,14,16/E:(1,2)(3,4)(12,13)(19,20)/F:m/E:m/CRV:15.5/rA:32cCCCCCCCCCCCNN+O-OOOOClClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s8s9;s7s11;s6;s13;d7;d13;s8;s9;s10;s10;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s17;s18;/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;-1,-2,0;0,3.0104,0;-.866,3.5104,0;-1,-3.7321,0;.866,3.5104,0;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;-1.25,-1.567,0;.433,-4.25,0;1.25,-1.433,0;

Duplicates DB00446_t0;DB00446_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00446_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00446_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00446_t0.sdf

Formula	C₁₁H₁₂Cl₂N₂O₅
MW	323.13
InChIKey	WIIZWVCIJKGZOK-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	1.7145
PSA	119.22
MR	72.7948
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.32764
PM7_Total_Energy_ev	-3892.78528
PM7_Electronic_Energy_ev	-24302.21866
PM7_Dipole_Debye	4.01167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.346
PM7_LUMO_Energy_ev	-1.781
PM7_COSMO_Area_square_ang	306.71
PM7_COSMO_Volue_cubic_ang	340.35
PM7_Electron_Affinity_ev	1.781
PM7_Ionization_Energy_ev	10.346
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-6.0635
PM7_Electronigativity_ev	6.0635
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	4.292589871570344
OPENEYE_Name	2,2-dichloro-~{N}-[(1~{R},2~{R})-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide
SMILES	c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
Canonical_SMILES	OC[C@H]([C@@H](c1ccc(cc1)[N](=O)O)O)NC(=O)C(Cl)Cl
InChI	1/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/f/h14H
InChI_3D	1S/C11H13Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)(H,19,20)/t8-,9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,11,9,10,7,19,20,12,13,17,18,15,14,16/E:(1,2)(3,4)(12,13)(19,20)/F:m/E:m/CRV:15.5/rA:32cCCCCCCCCCCCNN+O-OOOOClClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s8s9;s7s11;s6;s13;d7;d13;s8;s9;s10;s10;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s17;s18;/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;-1,-2,0;0,3.0104,0;-.866,3.5104,0;-1,-3.7321,0;.866,3.5104,0;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;-1.25,-1.567,0;.433,-4.25,0;1.25,-1.433,0;
Duplicates	DB00446_t0;DB00446_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00446_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00446_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00446_t0.sdf