CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00165 (81)

Formula C₈H₁₁NO₃

MW 169.18

InChIKey LXNHXLLTXMVWPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP 0.0802

PSA 73.58

MR 43.4816

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.92424

PM7_Total_Energy_ev -2202.95149

PM7_Electronic_Energy_ev -11598.74873

PM7_Dipole_Debye 2.04028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 194.79

PM7_COSMO_Volue_cubic_ang 199.39

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 9.038

PM7_Global_Hardness_ev 4.519

PM7_Global_Softness_ev 0.2212878955521133

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.12975

PM7_Electrophilicity_ev 2.639240539942465

OPENEYE_Name 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol

SMILES c1c(c(c(c(n1)C)O)CO)CO

Canonical_SMILES OCc1c(CO)cnc(c1O)C

InChI 1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

InChI_3D 1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

AuxInfo 1/0/N:6,1,7,8,5,2,3,4,9,11,12,10/rA:23nCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;s2;s3;s1d5;s4;s7;s8;s1;s6;s6;s6;s7;s7;s8;s8;s10;s11;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;-1.7328,-.0038,0;0,-1,0;0,2.0104,0;1.7328,-.0038,0;-2.5981,-.505,0;0,-2,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;.5,-1,0;-.5,-1,0;2.1662,.2456,0;-2.5974,-1.005,0;.433,-2.25,0;

Duplicates DB00165;DB16554_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00165.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00165.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00165.sdf

Formula	C₈H₁₁NO₃
MW	169.18
InChIKey	LXNHXLLTXMVWPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	0.0802
PSA	73.58
MR	43.4816
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.92424
PM7_Total_Energy_ev	-2202.95149
PM7_Electronic_Energy_ev	-11598.74873
PM7_Dipole_Debye	2.04028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	194.79
PM7_COSMO_Volue_cubic_ang	199.39
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	9.038
PM7_Global_Hardness_ev	4.519
PM7_Global_Softness_ev	0.2212878955521133
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.12975
PM7_Electrophilicity_ev	2.639240539942465
OPENEYE_Name	4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol
SMILES	c1c(c(c(c(n1)C)O)CO)CO
Canonical_SMILES	OCc1c(CO)cnc(c1O)C
InChI	1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
InChI_3D	1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
AuxInfo	1/0/N:6,1,7,8,5,2,3,4,9,11,12,10/rA:23nCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;s2;s3;s1d5;s4;s7;s8;s1;s6;s6;s6;s7;s7;s8;s8;s10;s11;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;-1.7328,-.0038,0;0,-1,0;0,2.0104,0;1.7328,-.0038,0;-2.5981,-.505,0;0,-2,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;.5,-1,0;-.5,-1,0;2.1662,.2456,0;-2.5974,-1.005,0;.433,-2.25,0;
Duplicates	DB00165;DB16554_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00165.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00165.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00165.sdf