CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13777_p7 (11563)

Formula C₁₂H₂₀NO₃

MW 226.29

InChIKey ADUKCCWBEDSMEB-BNYCBDBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 0.1037

PSA 66.3

MR 64.2132

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.53841

PM7_Total_Energy_ev -2809.45294

PM7_Electronic_Energy_ev -18347.65256

PM7_Dipole_Debye 10.41421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.588

PM7_LUMO_Energy_ev -3.664

PM7_COSMO_Area_square_ang 269.85

PM7_COSMO_Volue_cubic_ang 296.86

PM7_Electron_Affinity_ev 3.664

PM7_Ionization_Energy_ev 11.588

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -7.626

PM7_Electronigativity_ev 7.626

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 7.339206966178698

OPENEYE_Name [(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-isopropyl-ammonium

SMILES c1cc(ccc1O)OCC(C[NH2+]C(C)C)O

Canonical_SMILES O[C@@H](C[NH2+]C(C)C)COc1ccc(cc1)O

InChI 1/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/p+1/fC12H20NO3/h13H/q+1

InChI_3D 1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,4,9,10,11,5,12,6,13,14,15,16/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:36cCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7s8;s9s10;s9s11;s5;s12;s6s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.8301,4.6444,0;-3.8301,6.3764,0;-2.5981,4.5104,0;-.866,3.5104,0;-4.3301,5.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;0,-1,0;-1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3971,4.3944,0;-5.2631,4.8944,0;-5.0801,4.2114,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;-1.9821,3.5774,0;-3.2141,5.4434,0;.433,-1.25,0;-1.4821,5.3094,0;-3.7141,4.5774,0;

Duplicates DB13777_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13777_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13777_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13777_p7.sdf

Formula	C₁₂H₂₀NO₃
MW	226.29
InChIKey	ADUKCCWBEDSMEB-BNYCBDBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	0.1037
PSA	66.3
MR	64.2132
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.53841
PM7_Total_Energy_ev	-2809.45294
PM7_Electronic_Energy_ev	-18347.65256
PM7_Dipole_Debye	10.41421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.588
PM7_LUMO_Energy_ev	-3.664
PM7_COSMO_Area_square_ang	269.85
PM7_COSMO_Volue_cubic_ang	296.86
PM7_Electron_Affinity_ev	3.664
PM7_Ionization_Energy_ev	11.588
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-7.626
PM7_Electronigativity_ev	7.626
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	7.339206966178698
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1O)OCC(C[NH2+]C(C)C)O
Canonical_SMILES	O[C@@H](C[NH2+]C(C)C)COc1ccc(cc1)O
InChI	1/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/p+1/fC12H20NO3/h13H/q+1
InChI_3D	1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,4,9,10,11,5,12,6,13,14,15,16/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:36cCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7s8;s9s10;s9s11;s5;s12;s6s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.8301,4.6444,0;-3.8301,6.3764,0;-2.5981,4.5104,0;-.866,3.5104,0;-4.3301,5.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;0,-1,0;-1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3971,4.3944,0;-5.2631,4.8944,0;-5.0801,4.2114,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;-1.9821,3.5774,0;-3.2141,5.4434,0;.433,-1.25,0;-1.4821,5.3094,0;-3.7141,4.5774,0;
Duplicates	DB13777_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13777_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13777_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13777_p7.sdf