CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00733_t1 (818)

Formula C₇H₉N₂O

MW 137.16

InChIKey MHOAUIZFSQGCNM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 0.7775

PSA 33.31

MR 39.737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.41101

PM7_Total_Energy_ev -1639.50836

PM7_Electronic_Energy_ev -8100.00053

PM7_Dipole_Debye 4.85294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.881

PM7_LUMO_Energy_ev -5.753

PM7_COSMO_Area_square_ang 170.23

PM7_COSMO_Volue_cubic_ang 172.39

PM7_Electron_Affinity_ev 5.753

PM7_Ionization_Energy_ev 13.881

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -9.817

PM7_Electronigativity_ev 9.817

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 11.856974532480315

OPENEYE_Name 1-methyl-2-(nitrosomethyl)pyridin-1-ium

SMILES c1cc[n+](c(c1)CN=O)C

Canonical_SMILES O=NCc1cccc[n+]1C

InChI 1/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1

InChI_3D 1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1

AuxInfo 1/0/N:7,1,2,3,4,6,5,8,9,10/CRV:9+1/rA:19nCCCCCCCNN+OHHHHHHHHH/rB:d1;s1;s2;d3;s5;;s6;d4s5s7;d8;s1;s2;s3;s4;s6;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;0,3.0104,0;2.6025,2.4976,0;0,2.0104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates DB00733_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00733_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00733_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00733_t1.sdf

Formula	C₇H₉N₂O
MW	137.16
InChIKey	MHOAUIZFSQGCNM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	0.7775
PSA	33.31
MR	39.737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.41101
PM7_Total_Energy_ev	-1639.50836
PM7_Electronic_Energy_ev	-8100.00053
PM7_Dipole_Debye	4.85294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.881
PM7_LUMO_Energy_ev	-5.753
PM7_COSMO_Area_square_ang	170.23
PM7_COSMO_Volue_cubic_ang	172.39
PM7_Electron_Affinity_ev	5.753
PM7_Ionization_Energy_ev	13.881
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-9.817
PM7_Electronigativity_ev	9.817
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	11.856974532480315
OPENEYE_Name	1-methyl-2-(nitrosomethyl)pyridin-1-ium
SMILES	c1cc[n+](c(c1)CN=O)C
Canonical_SMILES	O=NCc1cccc[n+]1C
InChI	1/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
InChI_3D	1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
AuxInfo	1/0/N:7,1,2,3,4,6,5,8,9,10/CRV:9+1/rA:19nCCCCCCCNN+OHHHHHHHHH/rB:d1;s1;s2;d3;s5;;s6;d4s5s7;d8;s1;s2;s3;s4;s6;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;0,3.0104,0;2.6025,2.4976,0;0,2.0104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	DB00733_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00733_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00733_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00733_t1.sdf