CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8245_s0_p0 (3689)

Formula C₁₂H₂₀N₂O₃

MW 240.3

InChIKey VQDBNKDJNJQRDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.0919

PSA 85.61

MR 65.3903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.3035

PM7_Total_Energy_ev -3002.15482

PM7_Electronic_Energy_ev -19658.13571

PM7_Dipole_Debye 1.82501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 284.03

PM7_COSMO_Volue_cubic_ang 306.9

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 2.6540942174592543

OPENEYE_Name 6-[(1~{R})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)pyridin-3-ol

SMILES c1cc(nc(c1O)CO)C(CNC(C)(C)C)O

Canonical_SMILES OCc1nc(ccc1O)[C@@H](CNC(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

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/t11-/m1/s1

AuxInfo 1/0/N:6,7,8,2,1,10,9,4,5,3,11,12,14,13,16,15,17/E:(1,2,3)/rA:37cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4759,4.995,0;-2.4729,3.998,0;-4.4729,3.9921,0;1.735,2.0001,0;-2.6025,2.4976,0;-1.735,2.0001,0;-3.4729,3.995,0;0,2.0104,0;-3.47,2.995,0;1.7328,-.0038,0;2.6025,2.4976,0;-2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;-3.9759,4.9935,0;-2.9759,4.9965,0;-3.4774,5.495,0;-2.4744,4.498,0;-2.4715,3.498,0;-1.9729,3.9994,0;-4.4715,3.4921,0;-4.4744,4.4921,0;-4.9729,3.9906,0;1.9837,1.5664,0;1.4863,2.4339,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-1.4863,2.4339,0;-3.9023,2.7438,0;2.1662,.2456,0;3.0348,2.2463,0;-2.7324,1.1312,0;

Duplicates ChEBI8245_s0_p0;ChEBI8246_m2_s0_p0;ChEBI32012_m2_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8245_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8245_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8245_s0_p0.sdf

Formula	C₁₂H₂₀N₂O₃
MW	240.3
InChIKey	VQDBNKDJNJQRDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.0919
PSA	85.61
MR	65.3903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.3035
PM7_Total_Energy_ev	-3002.15482
PM7_Electronic_Energy_ev	-19658.13571
PM7_Dipole_Debye	1.82501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	284.03
PM7_COSMO_Volue_cubic_ang	306.9
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	2.6540942174592543
OPENEYE_Name	6-[(1~{R})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)pyridin-3-ol
SMILES	c1cc(nc(c1O)CO)C(CNC(C)(C)C)O
Canonical_SMILES	OCc1nc(ccc1O)[C@@H](CNC(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
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/t11-/m1/s1
AuxInfo	1/0/N:6,7,8,2,1,10,9,4,5,3,11,12,14,13,16,15,17/E:(1,2,3)/rA:37cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4759,4.995,0;-2.4729,3.998,0;-4.4729,3.9921,0;1.735,2.0001,0;-2.6025,2.4976,0;-1.735,2.0001,0;-3.4729,3.995,0;0,2.0104,0;-3.47,2.995,0;1.7328,-.0038,0;2.6025,2.4976,0;-2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;-3.9759,4.9935,0;-2.9759,4.9965,0;-3.4774,5.495,0;-2.4744,4.498,0;-2.4715,3.498,0;-1.9729,3.9994,0;-4.4715,3.4921,0;-4.4744,4.4921,0;-4.9729,3.9906,0;1.9837,1.5664,0;1.4863,2.4339,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-1.4863,2.4339,0;-3.9023,2.7438,0;2.1662,.2456,0;3.0348,2.2463,0;-2.7324,1.1312,0;
Duplicates	ChEBI8245_s0_p0;ChEBI8246_m2_s0_p0;ChEBI32012_m2_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8245_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8245_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8245_s0_p0.sdf