CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01042_p0 (1219)

Formula C₁₃H₁₈Cl₂N₂O₂

MW 305.2

InChIKey SGDBTWWWUNNDEQ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 37

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP 2.6253

PSA 66.56

MR 78.9142

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.47317

PM7_Total_Energy_ev -3337.0175

PM7_Electronic_Energy_ev -22667.63585

PM7_Dipole_Debye 2.6931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 311.26

PM7_COSMO_Volue_cubic_ang 358.53

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -4.125

PM7_Electronigativity_ev 4.125

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 2.026634707003335

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

SMILES c1cc(ccc1CC(C(=O)O)N)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)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/h18H

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)/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:1,2,3,4,11,12,9,10,8,5,6,13,7,18,19,14,15,17,16/E:(1,2)(3,4)(5,6)(7,8)(14,15)/rA:37cCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHH/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;s17;/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;0,-3,0;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;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;

Duplicates DB01042_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01042_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01042_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01042_p0.sdf

Formula	C₁₃H₁₈Cl₂N₂O₂
MW	305.2
InChIKey	SGDBTWWWUNNDEQ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	37
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	2.6253
PSA	66.56
MR	78.9142
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.47317
PM7_Total_Energy_ev	-3337.0175
PM7_Electronic_Energy_ev	-22667.63585
PM7_Dipole_Debye	2.6931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	311.26
PM7_COSMO_Volue_cubic_ang	358.53
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-4.125
PM7_Electronigativity_ev	4.125
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	2.026634707003335
OPENEYE_Name	(2~{S})-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)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/h18H
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)/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:1,2,3,4,11,12,9,10,8,5,6,13,7,18,19,14,15,17,16/E:(1,2)(3,4)(5,6)(7,8)(14,15)/rA:37cCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHH/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;s17;/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;0,-3,0;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;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;
Duplicates	DB01042_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01042_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01042_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01042_p0.sdf