CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08808_s0_p7 (8445)

Formula C₁₄H₂₃ClNO₂

MW 272.79

InChIKey HQIRNZOQPUAHHV-BVXJWXESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 1.75

PSA 46.07

MR 77.0112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.73548

PM7_Total_Energy_ev -3068.18738

PM7_Electronic_Energy_ev -22249.89948

PM7_Dipole_Debye 6.67495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.089

PM7_LUMO_Energy_ev -3.415

PM7_COSMO_Area_square_ang 300.3

PM7_COSMO_Volue_cubic_ang 348.92

PM7_Electron_Affinity_ev 3.415

PM7_Ionization_Energy_ev 12.089

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -7.752

PM7_Electronigativity_ev 7.752

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 6.928003689186073

OPENEYE_Name ~{tert}-butyl-[(2~{S})-3-(2-chloro-5-methyl-phenoxy)-2-hydroxy-propyl]ammonium

SMILES c1cc(c(cc1C)OCC(C[NH2+]C(C)(C)C)O)Cl

Canonical_SMILES O[C@H](COc1cc(C)ccc1Cl)C[NH2+]C(C)(C)C

InChI 1/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/p+1/fC14H23ClNO2/h16H/q+1

InChI_3D 1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:7,8,9,10,1,2,3,11,12,4,13,6,5,14,18,15,16,17/E:(2,3,4)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;s11s12;s8s9s10;s11s14;s13;s5s12;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s16;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7527,8.0001,0;.7498,7.0031,0;2.7497,6.9972,0;1.7438,5.0001,0;1.7379,3.0001,0;1.7409,4.0001,0;1.7497,7.0001,0;1.7468,6.0001,0;2.7409,3.9972,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.2527,7.9986,0;1.2527,8.0016,0;1.7542,8.5001,0;.7512,7.5031,0;.7483,6.5031,0;.2498,7.0045,0;2.7483,6.4972,0;2.7512,7.4972,0;3.2497,6.9957,0;2.2438,4.9987,0;1.2439,5.0016,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.2468,5.9987,0;2.9922,4.4295,0;1.2468,6.0016,0;

Duplicates DB08808_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08808_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08808_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08808_s0_p7.sdf

Formula	C₁₄H₂₃ClNO₂
MW	272.79
InChIKey	HQIRNZOQPUAHHV-BVXJWXESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	1.75
PSA	46.07
MR	77.0112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.73548
PM7_Total_Energy_ev	-3068.18738
PM7_Electronic_Energy_ev	-22249.89948
PM7_Dipole_Debye	6.67495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.089
PM7_LUMO_Energy_ev	-3.415
PM7_COSMO_Area_square_ang	300.3
PM7_COSMO_Volue_cubic_ang	348.92
PM7_Electron_Affinity_ev	3.415
PM7_Ionization_Energy_ev	12.089
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-7.752
PM7_Electronigativity_ev	7.752
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	6.928003689186073
OPENEYE_Name	~{tert}-butyl-[(2~{S})-3-(2-chloro-5-methyl-phenoxy)-2-hydroxy-propyl]ammonium
SMILES	c1cc(c(cc1C)OCC(C[NH2+]C(C)(C)C)O)Cl
Canonical_SMILES	O[C@H](COc1cc(C)ccc1Cl)C[NH2+]C(C)(C)C
InChI	1/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/p+1/fC14H23ClNO2/h16H/q+1
InChI_3D	1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:7,8,9,10,1,2,3,11,12,4,13,6,5,14,18,15,16,17/E:(2,3,4)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;s11s12;s8s9s10;s11s14;s13;s5s12;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s16;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7527,8.0001,0;.7498,7.0031,0;2.7497,6.9972,0;1.7438,5.0001,0;1.7379,3.0001,0;1.7409,4.0001,0;1.7497,7.0001,0;1.7468,6.0001,0;2.7409,3.9972,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.2527,7.9986,0;1.2527,8.0016,0;1.7542,8.5001,0;.7512,7.5031,0;.7483,6.5031,0;.2498,7.0045,0;2.7483,6.4972,0;2.7512,7.4972,0;3.2497,6.9957,0;2.2438,4.9987,0;1.2439,5.0016,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.2468,5.9987,0;2.9922,4.4295,0;1.2468,6.0016,0;
Duplicates	DB08808_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08808_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08808_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08808_s0_p7.sdf