CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03770_s0_p0 (4052)

Formula CH₅N₃O

MW 75.07

InChIKey WFBHRSAKANVBKH-VAGMHOQLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.23

logP 0.0496

PSA 82.13

MR 16.7503

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.01769

PM7_Total_Energy_ev -1041.95418

PM7_Electronic_Energy_ev -3459.52369

PM7_Dipole_Debye 4.55451

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev 0.676

PM7_COSMO_Area_square_ang 103.7

PM7_COSMO_Volue_cubic_ang 86.66

PM7_Electron_Affinity_ev -0.676

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 9.567

PM7_Global_Hardness_ev 4.7835

PM7_Global_Softness_ev 0.20905194940942826

PM7_Chemical_Potential_ev -4.1075

PM7_Electronigativity_ev 4.1075

PM7_Back_Donation_Energy_ev -1.195875

PM7_Electrophilicity_ev 1.7635158618166615

OPENEYE_Name 1-hydroxyguanidine

SMILES C(=N)(N)NO

Canonical_SMILES NC(=N)NO

InChI 1/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)/f/h2,4H,3H2

InChI_3D 1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(2,3)/F:m/rA:10nCNNNOHHHHH/rB:w1;s1;s1;s4;s2;s3;s3;s4;s5;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;

Duplicates DB03770_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03770_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03770_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03770_s0_p0.sdf

Formula	CH₅N₃O
MW	75.07
InChIKey	WFBHRSAKANVBKH-VAGMHOQLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.23
logP	0.0496
PSA	82.13
MR	16.7503
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.01769
PM7_Total_Energy_ev	-1041.95418
PM7_Electronic_Energy_ev	-3459.52369
PM7_Dipole_Debye	4.55451
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	0.676
PM7_COSMO_Area_square_ang	103.7
PM7_COSMO_Volue_cubic_ang	86.66
PM7_Electron_Affinity_ev	-0.676
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	9.567
PM7_Global_Hardness_ev	4.7835
PM7_Global_Softness_ev	0.20905194940942826
PM7_Chemical_Potential_ev	-4.1075
PM7_Electronigativity_ev	4.1075
PM7_Back_Donation_Energy_ev	-1.195875
PM7_Electrophilicity_ev	1.7635158618166615
OPENEYE_Name	1-hydroxyguanidine
SMILES	C(=N)(N)NO
Canonical_SMILES	NC(=N)NO
InChI	1/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)/f/h2,4H,3H2
InChI_3D	1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(2,3)/F:m/rA:10nCNNNOHHHHH/rB:w1;s1;s1;s4;s2;s3;s3;s4;s5;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;
Duplicates	DB03770_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03770_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03770_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03770_s0_p0.sdf