CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01042_p7 (1220)

Formula C₁₃H₁₈Cl₂N₂O₂

MW 305.2

InChIKey SGDBTWWWUNNDEQ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 1.2082

PSA 68.18

MR 80.1719

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.30286

PM7_Total_Energy_ev -3336.15325

PM7_Electronic_Energy_ev -22423.73522

PM7_Dipole_Debye 11.73566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 311.04

PM7_COSMO_Volue_cubic_ang 357.44

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 2.566305716527828

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

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

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

InChI 1/C13H18Cl2N2O2/c14-5-7-17(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/C13H18Cl2N2O2/c14-5-7-17(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)/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,11,12,9,10,8,5,6,13,7,18,19,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/F:m/E:m/rA:37cCCCCCCCCCCCCCN+NOO-ClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s9;s10;s7s8;s13;s6s9s10;d7;s7;s11;s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/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;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;0,-2,0;-1,-2,0;0,3.0104,0;1.5,-2.866,0;1.5,-1.134,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates DB01042_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01042_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01042_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01042_p7.sdf

Formula	C₁₃H₁₈Cl₂N₂O₂
MW	305.2
InChIKey	SGDBTWWWUNNDEQ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	1.2082
PSA	68.18
MR	80.1719
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.30286
PM7_Total_Energy_ev	-3336.15325
PM7_Electronic_Energy_ev	-22423.73522
PM7_Dipole_Debye	11.73566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	311.04
PM7_COSMO_Volue_cubic_ang	357.44
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	2.566305716527828
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)[NH3+])CCCl
InChI	1/C13H18Cl2N2O2/c14-5-7-17(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/C13H18Cl2N2O2/c14-5-7-17(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)/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,11,12,9,10,8,5,6,13,7,18,19,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/F:m/E:m/rA:37cCCCCCCCCCCCCCN+NOO-ClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s9;s10;s7s8;s13;s6s9s10;d7;s7;s11;s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/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;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;0,-2,0;-1,-2,0;0,3.0104,0;1.5,-2.866,0;1.5,-1.134,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	DB01042_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01042_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01042_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01042_p7.sdf