CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13758_p7 (11542)

Formula C₁₂H₁₇ClNO₃

MW 258.72

InChIKey XZTYGFHCIAKPGJ-NQLZYVSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 0.4065

PSA 39.97

MR 67.4177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.27968

PM7_Total_Energy_ev -3034.87671

PM7_Electronic_Energy_ev -18184.14041

PM7_Dipole_Debye 30.4795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.03

PM7_LUMO_Energy_ev -4.578

PM7_COSMO_Area_square_ang 299.87

PM7_COSMO_Volue_cubic_ang 309.95

PM7_Electron_Affinity_ev 4.578

PM7_Ionization_Energy_ev 11.03

PM7_Energy_Gap_ev 6.452

PM7_Global_Hardness_ev 3.226

PM7_Global_Softness_ev 0.30998140111593303

PM7_Chemical_Potential_ev -7.804

PM7_Electronigativity_ev 7.804

PM7_Back_Donation_Energy_ev -0.8065

PM7_Electrophilicity_ev 9.43930812151271

OPENEYE_Name 2-[2-(4-chlorophenoxy)acetyl]oxyethyl-dimethyl-ammonium

SMILES c1cc(ccc1OCC(=O)OCC[NH+](C)C)Cl

Canonical_SMILES O=C(COc1ccc(cc1)Cl)OCC[NH+](C)C

InChI 1/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3/p+1/fC12H17ClNO3/h14H/q+1

InChI_3D 1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3/p+1

AuxInfo 1/1/N:8,9,3,4,1,2,11,12,10,6,5,7,17,13,14,16,15/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:34nCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;;s11;s8s9s11;d7;s5s10;s7s12;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,-2,0;-3.5981,1.5,0;-2.5981,2.5,0;-.866,-1.5,0;-2.5981,.5,0;-2.5981,-.5,0;-2.5981,1.5,0;-1.7321,-3,0;0,-1,0;-2.5981,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5981,1,0;-3.5981,2,0;-4.0981,1.5,0;-3.0981,2.5,0;-2.0981,2.5,0;-2.5981,3,0;-1.116,-1.067,0;-.616,-1.933,0;-3.0981,.5,0;-2.0981,.5,0;-2.0981,-.5,0;-3.0981,-.5,0;-2.0981,1.5,0;

Duplicates DB13758_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13758_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13758_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13758_p7.sdf

Formula	C₁₂H₁₇ClNO₃
MW	258.72
InChIKey	XZTYGFHCIAKPGJ-NQLZYVSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	0.4065
PSA	39.97
MR	67.4177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.27968
PM7_Total_Energy_ev	-3034.87671
PM7_Electronic_Energy_ev	-18184.14041
PM7_Dipole_Debye	30.4795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.03
PM7_LUMO_Energy_ev	-4.578
PM7_COSMO_Area_square_ang	299.87
PM7_COSMO_Volue_cubic_ang	309.95
PM7_Electron_Affinity_ev	4.578
PM7_Ionization_Energy_ev	11.03
PM7_Energy_Gap_ev	6.452
PM7_Global_Hardness_ev	3.226
PM7_Global_Softness_ev	0.30998140111593303
PM7_Chemical_Potential_ev	-7.804
PM7_Electronigativity_ev	7.804
PM7_Back_Donation_Energy_ev	-0.8065
PM7_Electrophilicity_ev	9.43930812151271
OPENEYE_Name	2-[2-(4-chlorophenoxy)acetyl]oxyethyl-dimethyl-ammonium
SMILES	c1cc(ccc1OCC(=O)OCC[NH+](C)C)Cl
Canonical_SMILES	O=C(COc1ccc(cc1)Cl)OCC[NH+](C)C
InChI	1/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3/p+1/fC12H17ClNO3/h14H/q+1
InChI_3D	1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3/p+1
AuxInfo	1/1/N:8,9,3,4,1,2,11,12,10,6,5,7,17,13,14,16,15/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:34nCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;;s11;s8s9s11;d7;s5s10;s7s12;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,-2,0;-3.5981,1.5,0;-2.5981,2.5,0;-.866,-1.5,0;-2.5981,.5,0;-2.5981,-.5,0;-2.5981,1.5,0;-1.7321,-3,0;0,-1,0;-2.5981,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5981,1,0;-3.5981,2,0;-4.0981,1.5,0;-3.0981,2.5,0;-2.0981,2.5,0;-2.5981,3,0;-1.116,-1.067,0;-.616,-1.933,0;-3.0981,.5,0;-2.0981,.5,0;-2.0981,-.5,0;-3.0981,-.5,0;-2.0981,1.5,0;
Duplicates	DB13758_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13758_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13758_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13758_p7.sdf