CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11673_p0 (9376)

Formula C₈H₁₂N₂O₂

MW 168.2

InChIKey NHZMQXZHNVQTQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 0.7469

PSA 79.37

MR 45.0272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.35301

PM7_Total_Energy_ev -2107.35192

PM7_Electronic_Energy_ev -11482.68074

PM7_Dipole_Debye 2.67763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 198.39

PM7_COSMO_Volue_cubic_ang 205.16

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 9.092

PM7_Global_Hardness_ev 4.546

PM7_Global_Softness_ev 0.21997360316761988

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -1.1365

PM7_Electrophilicity_ev 2.5989134403871534

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

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

Canonical_SMILES NCc1c(CO)cnc(c1O)C

InChI 1/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3

InChI_3D 1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3

AuxInfo 1/0/N:6,7,1,8,5,2,3,4,10,9,12,11/rA:24nCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;s3;s2;s1d5;s7;s4;s8;s1;s6;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;1.7328,-.0038,0;-2.5981,-.505,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;.433,-2.25,0;-.433,-2.25,0;2.1662,.2456,0;-2.5974,-1.005,0;

Duplicates DB11673_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11673_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11673_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11673_p0.sdf

Formula	C₈H₁₂N₂O₂
MW	168.2
InChIKey	NHZMQXZHNVQTQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	0.7469
PSA	79.37
MR	45.0272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.35301
PM7_Total_Energy_ev	-2107.35192
PM7_Electronic_Energy_ev	-11482.68074
PM7_Dipole_Debye	2.67763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	198.39
PM7_COSMO_Volue_cubic_ang	205.16
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	9.092
PM7_Global_Hardness_ev	4.546
PM7_Global_Softness_ev	0.21997360316761988
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-1.1365
PM7_Electrophilicity_ev	2.5989134403871534
OPENEYE_Name	4-(aminomethyl)-5-(hydroxymethyl)-2-methyl-pyridin-3-ol
SMILES	c1c(c(c(c(n1)C)O)CN)CO
Canonical_SMILES	NCc1c(CO)cnc(c1O)C
InChI	1/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
InChI_3D	1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
AuxInfo	1/0/N:6,7,1,8,5,2,3,4,10,9,12,11/rA:24nCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;s3;s2;s1d5;s7;s4;s8;s1;s6;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;1.7328,-.0038,0;-2.5981,-.505,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;.433,-2.25,0;-.433,-2.25,0;2.1662,.2456,0;-2.5974,-1.005,0;
Duplicates	DB11673_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11673_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11673_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11673_p0.sdf