CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06082_m1_p0_t1 (5643)

Formula C₁₃H₁₈Cl₂N₂O₃

MW 321.2

InChIKey GSKQMLGAUOTSKT-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 1.3479

PSA 85.02

MR 80.9803

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.0272

PM7_Total_Energy_ev -3629.01567

PM7_Electronic_Energy_ev -24817.09433

PM7_Dipole_Debye 8.25343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 321.92

PM7_COSMO_Volue_cubic_ang 371.95

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -5.4355

PM7_Electronigativity_ev 5.4355

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 3.573806731583404

OPENEYE_Name (2~{S})-2-azaniumyl-3-[4-[bis(2-chloroethyl)azoryl]phenyl]propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])N(=O)(CCCl)CCCl

Canonical_SMILES ClCC[N+](=O)(c1ccc(cc1)C[C@@H](C(=O)O)[NH3+])CCCl

InChI 1/C13H18Cl2N2O3/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/f/h16H

InChI_3D 1S/C13H18Cl2N2O3/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/q+1/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,11,12,9,10,8,5,6,13,7,19,20,15,14,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/F:m/E:m/rA:38cCCCCCCCCCCCCCNN+O-OOClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s9;s10;s7s8;s6s9s10;s13;s7;d7;d14;s11;s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;1,3.7604,0;-1,3.7604,0;2,3.7604,0;-2,3.7604,0;0,-2,0;0,3.7604,0;-1,-2,0;1.5,-1.134,0;1.5,-2.866,0;0,4.7604,0;3,3.7604,0;-3,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1,4.2604,0;1,3.2604,0;-1,3.2604,0;-1,4.2604,0;2,3.2604,0;2,4.2604,0;-2,3.2604,0;-2,4.2604,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates DB06082_m1_p0_t1;DB06082_m1_p7_t0;DB06082_m1_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06082_m1_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06082_m1_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06082_m1_p0_t1.sdf

Formula	C₁₃H₁₈Cl₂N₂O₃
MW	321.2
InChIKey	GSKQMLGAUOTSKT-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	1.3479
PSA	85.02
MR	80.9803
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.0272
PM7_Total_Energy_ev	-3629.01567
PM7_Electronic_Energy_ev	-24817.09433
PM7_Dipole_Debye	8.25343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	321.92
PM7_COSMO_Volue_cubic_ang	371.95
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-5.4355
PM7_Electronigativity_ev	5.4355
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	3.573806731583404
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-[bis(2-chloroethyl)azoryl]phenyl]propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])N(=O)(CCCl)CCCl
Canonical_SMILES	ClCC[N+](=O)(c1ccc(cc1)C[C@@H](C(=O)O)[NH3+])CCCl
InChI	1/C13H18Cl2N2O3/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/f/h16H
InChI_3D	1S/C13H18Cl2N2O3/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/q+1/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,11,12,9,10,8,5,6,13,7,19,20,15,14,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/F:m/E:m/rA:38cCCCCCCCCCCCCCNN+O-OOClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s9;s10;s7s8;s6s9s10;s13;s7;d7;d14;s11;s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;1,3.7604,0;-1,3.7604,0;2,3.7604,0;-2,3.7604,0;0,-2,0;0,3.7604,0;-1,-2,0;1.5,-1.134,0;1.5,-2.866,0;0,4.7604,0;3,3.7604,0;-3,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1,4.2604,0;1,3.2604,0;-1,3.2604,0;-1,4.2604,0;2,3.2604,0;2,4.2604,0;-2,3.2604,0;-2,4.2604,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	DB06082_m1_p0_t1;DB06082_m1_p7_t0;DB06082_m1_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06082_m1_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06082_m1_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06082_m1_p0_t1.sdf