CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01291_s0_p7 (1504)

Formula C₁₂H₂₁N₂O₃

MW 241.31

InChIKey VQDBNKDJNJQRDG-RWWGUNECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP -0.3252

PSA 90.19

MR 66.648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.10983

PM7_Total_Energy_ev -3009.72216

PM7_Electronic_Energy_ev -20285.18918

PM7_Dipole_Debye 7.47439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.415

PM7_LUMO_Energy_ev -3.531

PM7_COSMO_Area_square_ang 279.82

PM7_COSMO_Volue_cubic_ang 310.44

PM7_Electron_Affinity_ev 3.531

PM7_Ionization_Energy_ev 12.415

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -7.973

PM7_Electronigativity_ev 7.973

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 7.155417492120667

OPENEYE_Name ~{tert}-butyl-[(2~{S})-2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridyl]ethyl]ammonium

SMILES c1cc(nc(c1O)CO)C(C[NH2+]C(C)(C)C)O

Canonical_SMILES OCc1nc(ccc1O)[C@H](C[NH2+]C(C)(C)C)O

InChI 1/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3/p+1/fC12H21N2O3/h13H/q+1

InChI_3D 1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:6,7,8,2,1,10,9,4,5,3,11,12,14,13,16,15,17/E:(1,2,3)/F:m/E:m/rA:38cCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s5;;s4s10;s6s7s8;d4s5;s10s12;s3;s9;s11;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s17;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.205,3.9899,0;-4.8349,2.625,0;-3.84,4.36,0;1.735,2.0001,0;-2.6025,2.4976,0;-1.735,2.0001,0;-4.3375,3.4925,0;0,2.0104,0;-3.47,2.995,0;1.7328,-.0038,0;2.6025,2.4976,0;-1.2376,2.8676,0;0,-.5,0;-1.3001,.2469,0;-4.9563,4.4237,0;-5.4537,3.5562,0;-5.6387,4.2386,0;-5.2687,2.8737,0;-4.4012,2.3763,0;-5.0837,2.1912,0;-3.4063,4.1112,0;-4.2738,4.6087,0;-3.5913,4.7937,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-1.9837,1.5664,0;-3.2213,3.4288,0;2.1662,.2456,0;2.604,2.9976,0;-.7376,2.8691,0;-3.7187,2.5613,0;

Duplicates DB01291_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01291_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01291_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01291_s0_p7.sdf

Formula	C₁₂H₂₁N₂O₃
MW	241.31
InChIKey	VQDBNKDJNJQRDG-RWWGUNECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	-0.3252
PSA	90.19
MR	66.648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.10983
PM7_Total_Energy_ev	-3009.72216
PM7_Electronic_Energy_ev	-20285.18918
PM7_Dipole_Debye	7.47439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.415
PM7_LUMO_Energy_ev	-3.531
PM7_COSMO_Area_square_ang	279.82
PM7_COSMO_Volue_cubic_ang	310.44
PM7_Electron_Affinity_ev	3.531
PM7_Ionization_Energy_ev	12.415
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-7.973
PM7_Electronigativity_ev	7.973
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	7.155417492120667
OPENEYE_Name	~{tert}-butyl-[(2~{S})-2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridyl]ethyl]ammonium
SMILES	c1cc(nc(c1O)CO)C(C[NH2+]C(C)(C)C)O
Canonical_SMILES	OCc1nc(ccc1O)[C@H](C[NH2+]C(C)(C)C)O
InChI	1/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3/p+1/fC12H21N2O3/h13H/q+1
InChI_3D	1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:6,7,8,2,1,10,9,4,5,3,11,12,14,13,16,15,17/E:(1,2,3)/F:m/E:m/rA:38cCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s5;;s4s10;s6s7s8;d4s5;s10s12;s3;s9;s11;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s17;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.205,3.9899,0;-4.8349,2.625,0;-3.84,4.36,0;1.735,2.0001,0;-2.6025,2.4976,0;-1.735,2.0001,0;-4.3375,3.4925,0;0,2.0104,0;-3.47,2.995,0;1.7328,-.0038,0;2.6025,2.4976,0;-1.2376,2.8676,0;0,-.5,0;-1.3001,.2469,0;-4.9563,4.4237,0;-5.4537,3.5562,0;-5.6387,4.2386,0;-5.2687,2.8737,0;-4.4012,2.3763,0;-5.0837,2.1912,0;-3.4063,4.1112,0;-4.2738,4.6087,0;-3.5913,4.7937,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-1.9837,1.5664,0;-3.2213,3.4288,0;2.1662,.2456,0;2.604,2.9976,0;-.7376,2.8691,0;-3.7187,2.5613,0;
Duplicates	DB01291_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01291_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01291_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01291_s0_p7.sdf