CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03770_s0_p7 (4053)

Formula CH₆N₃O

MW 76.08

InChIKey WFBHRSAKANVBKH-UVPSFWRGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.23

logP 0.2638

PSA 84.3

MR 17.713

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.39997

PM7_Total_Energy_ev -1049.35009

PM7_Electronic_Energy_ev -3592.26242

PM7_Dipole_Debye 2.3048

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.745

PM7_LUMO_Energy_ev -5.413

PM7_COSMO_Area_square_ang 107.76

PM7_COSMO_Volue_cubic_ang 90.27

PM7_Electron_Affinity_ev 5.413

PM7_Ionization_Energy_ev 14.745

PM7_Energy_Gap_ev 9.332

PM7_Global_Hardness_ev 4.666

PM7_Global_Softness_ev 0.2143163309044149

PM7_Chemical_Potential_ev -10.079

PM7_Electronigativity_ev 10.079

PM7_Back_Donation_Energy_ev -1.1665

PM7_Electrophilicity_ev 10.885795220745822

OPENEYE_Name [amino-(hydroxyamino)methylene]ammonium

SMILES C(=[NH2+])(N)NO

Canonical_SMILES NC(=[NH2])NO

InChI 1/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)/p+1/fCH6N3O/h4H,2-3H2/q+1

InChI_3D 1S/CH6N3O/c2-1(3)4-5/h4-5H,2-3H2

AuxInfo 1/1/N:1,2,3,4,5/E:(2,3)/F:m/E:m/rA:11nCN+NNOHHHHHH/rB:d1;s1;s1;s4;s2;s3;s3;s4;s5;s2;/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;1.25,-.433,0;

Duplicates DB03770_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03770_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03770_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03770_s0_p7.sdf

Formula	CH₆N₃O
MW	76.08
InChIKey	WFBHRSAKANVBKH-UVPSFWRGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.23
logP	0.2638
PSA	84.3
MR	17.713
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.39997
PM7_Total_Energy_ev	-1049.35009
PM7_Electronic_Energy_ev	-3592.26242
PM7_Dipole_Debye	2.3048
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.745
PM7_LUMO_Energy_ev	-5.413
PM7_COSMO_Area_square_ang	107.76
PM7_COSMO_Volue_cubic_ang	90.27
PM7_Electron_Affinity_ev	5.413
PM7_Ionization_Energy_ev	14.745
PM7_Energy_Gap_ev	9.332
PM7_Global_Hardness_ev	4.666
PM7_Global_Softness_ev	0.2143163309044149
PM7_Chemical_Potential_ev	-10.079
PM7_Electronigativity_ev	10.079
PM7_Back_Donation_Energy_ev	-1.1665
PM7_Electrophilicity_ev	10.885795220745822
OPENEYE_Name	[amino-(hydroxyamino)methylene]ammonium
SMILES	C(=[NH2+])(N)NO
Canonical_SMILES	NC(=[NH2])NO
InChI	1/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)/p+1/fCH6N3O/h4H,2-3H2/q+1
InChI_3D	1S/CH6N3O/c2-1(3)4-5/h4-5H,2-3H2
AuxInfo	1/1/N:1,2,3,4,5/E:(2,3)/F:m/E:m/rA:11nCN+NNOHHHHHH/rB:d1;s1;s1;s4;s2;s3;s3;s4;s5;s2;/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;1.25,-.433,0;
Duplicates	DB03770_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03770_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03770_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03770_s0_p7.sdf