CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11673_p7 (9377)

Formula C₈H₁₃N₂O₂

MW 169.2

InChIKey NHZMQXZHNVQTQA-DNFAAFPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP -0.6702

PSA 80.99

MR 46.2849

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.07311

PM7_Total_Energy_ev -2114.71639

PM7_Electronic_Energy_ev -11878.78331

PM7_Dipole_Debye 9.36085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13

PM7_LUMO_Energy_ev -4.328

PM7_COSMO_Area_square_ang 196.58

PM7_COSMO_Volue_cubic_ang 203.33

PM7_Electron_Affinity_ev 4.328

PM7_Ionization_Energy_ev 13

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -8.664

PM7_Electronigativity_ev 8.664

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 8.6560073800738

OPENEYE_Name [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]methylammonium

SMILES c1c(c(c(c(n1)C)O)C[NH3+])CO

Canonical_SMILES OCc1cnc(c(c1C[NH3+])O)C

InChI 1/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1/fC8H13N2O2/h9H/q+1

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

AuxInfo 1/1/N:6,7,1,8,5,2,3,4,10,9,12,11/F:m/rA:25nCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;s3;s2;s1d5;s7;s4;s8;s1;s6;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s10;/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;.5,-2,0;-.5,-2,0;2.1662,.2456,0;-2.5974,-1.005,0;0,-2.5,0;

Duplicates DB11673_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11673_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11673_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11673_p7.sdf

Formula	C₈H₁₃N₂O₂
MW	169.2
InChIKey	NHZMQXZHNVQTQA-DNFAAFPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	-0.6702
PSA	80.99
MR	46.2849
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.07311
PM7_Total_Energy_ev	-2114.71639
PM7_Electronic_Energy_ev	-11878.78331
PM7_Dipole_Debye	9.36085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13
PM7_LUMO_Energy_ev	-4.328
PM7_COSMO_Area_square_ang	196.58
PM7_COSMO_Volue_cubic_ang	203.33
PM7_Electron_Affinity_ev	4.328
PM7_Ionization_Energy_ev	13
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-8.664
PM7_Electronigativity_ev	8.664
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	8.6560073800738
OPENEYE_Name	[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]methylammonium
SMILES	c1c(c(c(c(n1)C)O)C[NH3+])CO
Canonical_SMILES	OCc1cnc(c(c1C[NH3+])O)C
InChI	1/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1/fC8H13N2O2/h9H/q+1
InChI_3D	1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1
AuxInfo	1/1/N:6,7,1,8,5,2,3,4,10,9,12,11/F:m/rA:25nCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;s3;s2;s1d5;s7;s4;s8;s1;s6;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s10;/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;.5,-2,0;-.5,-2,0;2.1662,.2456,0;-2.5974,-1.005,0;0,-2.5,0;
Duplicates	DB11673_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11673_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11673_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11673_p7.sdf