CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13206_s0_p7 (10935)

Formula C₁₂H₂₀NO₂

MW 210.3

InChIKey RDUHXGIIUDVSHR-YLKODNCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 0.7891

PSA 57.07

MR 62.6872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.95947

PM7_Total_Energy_ev -2514.75999

PM7_Electronic_Energy_ev -15542.24689

PM7_Dipole_Debye 6.79344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.246

PM7_LUMO_Energy_ev -3.699

PM7_COSMO_Area_square_ang 271.5

PM7_COSMO_Volue_cubic_ang 280.08

PM7_Electron_Affinity_ev 3.699

PM7_Ionization_Energy_ev 12.246

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -7.9725

PM7_Electronigativity_ev 7.9725

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 7.436615917865918

OPENEYE_Name butyl-[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]ammonium

SMILES c1cc(ccc1C(C[NH2+]CCCC)O)O

Canonical_SMILES CCCC[NH2+]C[C@@H](c1ccc(cc1)O)O

InChI 1/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3/p+1/fC12H20NO2/h13H/q+1

InChI_3D 1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,4,10,11,5,6,12,13,14,15/E:(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;;s5s11;s10s11;s6;s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;2,-5,0;1,-5,0;0,-5,0;0,-4,0;0,-2,0;0,-1,0;0,-3,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2,-4.5,0;2,-5.5,0;2.5,-5,0;1,-5.5,0;1,-4.5,0;-.5,-5,0;0,-5.5,0;-.5,-4,0;.5,-4,0;.5,-2,0;-.5,-2,0;-.5,-1,0;-.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;.5,-3,0;

Duplicates DB13206_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13206_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13206_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13206_s0_p7.sdf

Formula	C₁₂H₂₀NO₂
MW	210.3
InChIKey	RDUHXGIIUDVSHR-YLKODNCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	0.7891
PSA	57.07
MR	62.6872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.95947
PM7_Total_Energy_ev	-2514.75999
PM7_Electronic_Energy_ev	-15542.24689
PM7_Dipole_Debye	6.79344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.246
PM7_LUMO_Energy_ev	-3.699
PM7_COSMO_Area_square_ang	271.5
PM7_COSMO_Volue_cubic_ang	280.08
PM7_Electron_Affinity_ev	3.699
PM7_Ionization_Energy_ev	12.246
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-7.9725
PM7_Electronigativity_ev	7.9725
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	7.436615917865918
OPENEYE_Name	butyl-[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]ammonium
SMILES	c1cc(ccc1C(C[NH2+]CCCC)O)O
Canonical_SMILES	CCCC[NH2+]C[C@@H](c1ccc(cc1)O)O
InChI	1/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3/p+1/fC12H20NO2/h13H/q+1
InChI_3D	1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,4,10,11,5,6,12,13,14,15/E:(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;;s5s11;s10s11;s6;s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;2,-5,0;1,-5,0;0,-5,0;0,-4,0;0,-2,0;0,-1,0;0,-3,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2,-4.5,0;2,-5.5,0;2.5,-5,0;1,-5.5,0;1,-4.5,0;-.5,-5,0;0,-5.5,0;-.5,-4,0;.5,-4,0;.5,-2,0;-.5,-2,0;-.5,-1,0;-.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;.5,-3,0;
Duplicates	DB13206_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13206_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13206_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13206_s0_p7.sdf