CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00733_t0 (817)

Formula C₇H₉N₂O

MW 137.16

InChIKey JBKPUQTUERUYQE-YJFCVYRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 0.3192

PSA 36.47

MR 39.4135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.76865

PM7_Total_Energy_ev -1640.22755

PM7_Electronic_Energy_ev -7963.4878

PM7_Dipole_Debye 4.18993

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.127

PM7_LUMO_Energy_ev -5.778

PM7_COSMO_Area_square_ang 173.37

PM7_COSMO_Volue_cubic_ang 168.81

PM7_Electron_Affinity_ev 5.778

PM7_Ionization_Energy_ev 14.127

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -9.9525

PM7_Electronigativity_ev 9.9525

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 11.863966492993173

OPENEYE_Name (2~{E})-1-methylpyridin-1-ium-2-carbaldehyde oxime

SMILES c1cc[n+](c(c1)C=NO)C

Canonical_SMILES O/N=C/c1cccc[n+]1C

InChI 1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/fC7H9N2O/h10H/q+1

InChI_3D 1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1

AuxInfo 1/5/N:7,1,2,3,4,6,5,8,9,10/F:m/rA:19nCCCCCCCNN+OHHHHHHHHH/rB:d1;s1;s2;d3;s5;;w6;d4s5s7;s8;s1;s2;s3;s4;s6;s7;s7;s7;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;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;2.1673,1.7489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6069,3.9976,0;

Duplicates DB00733_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00733_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00733_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00733_t0.sdf

Formula	C₇H₉N₂O
MW	137.16
InChIKey	JBKPUQTUERUYQE-YJFCVYRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	0.3192
PSA	36.47
MR	39.4135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.76865
PM7_Total_Energy_ev	-1640.22755
PM7_Electronic_Energy_ev	-7963.4878
PM7_Dipole_Debye	4.18993
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.127
PM7_LUMO_Energy_ev	-5.778
PM7_COSMO_Area_square_ang	173.37
PM7_COSMO_Volue_cubic_ang	168.81
PM7_Electron_Affinity_ev	5.778
PM7_Ionization_Energy_ev	14.127
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-9.9525
PM7_Electronigativity_ev	9.9525
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	11.863966492993173
OPENEYE_Name	(2~{E})-1-methylpyridin-1-ium-2-carbaldehyde oxime
SMILES	c1cc[n+](c(c1)C=NO)C
Canonical_SMILES	O/N=C/c1cccc[n+]1C
InChI	1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/fC7H9N2O/h10H/q+1
InChI_3D	1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1
AuxInfo	1/5/N:7,1,2,3,4,6,5,8,9,10/F:m/rA:19nCCCCCCCNN+OHHHHHHHHH/rB:d1;s1;s2;d3;s5;;w6;d4s5s7;s8;s1;s2;s3;s4;s6;s7;s7;s7;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;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;2.1673,1.7489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6069,3.9976,0;
Duplicates	DB00733_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00733_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00733_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00733_t0.sdf