CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11846_s0_p7 (9568)

Formula C₄H₈N₃O

MW 114.13

InChIKey DDRJAANPRJIHGJ-JNTSFICUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP -0.4366

PSA 58.36

MR 37.5091

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.18161

PM7_Total_Energy_ev -1446.36894

PM7_Electronic_Energy_ev -6440.76756

PM7_Dipole_Debye 5.96596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.761

PM7_LUMO_Energy_ev -5.035

PM7_COSMO_Area_square_ang 144.91

PM7_COSMO_Volue_cubic_ang 135.3

PM7_Electron_Affinity_ev 5.035

PM7_Ionization_Energy_ev 14.761

PM7_Energy_Gap_ev 9.726

PM7_Global_Hardness_ev 4.863

PM7_Global_Softness_ev 0.20563438206868187

PM7_Chemical_Potential_ev -9.898

PM7_Electronigativity_ev 9.898

PM7_Back_Donation_Energy_ev -1.21575

PM7_Electrophilicity_ev 10.07304174377956

OPENEYE_Name (1-methyl-4-oxo-imidazolidin-2-ylidene)ammonium

SMILES C1(=O)CN(C(=[NH2+])N1)C

Canonical_SMILES O=C1NC(=[NH2])N(C1)C

InChI 1/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/p+1/fC4H8N3O/h6H,5H2/q+1

InChI_3D 1S/C4H8N3O/c1-7-2-3(8)6-4(7)5/h2,5H2,1H3,(H,6,8)

AuxInfo 1/1/N:4,3,1,2,5,6,7,8/F:m/rA:16nCCCCN+NNOHHHHHHHH/rB:;s1;;d2;s1s2;s2s3s4;d1;s3;s3;s4;s4;s4;s5;s6;s5;/rC:;1.3131,.9519,0;-.3065,.9519,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;-.7634,.7488,0;-.5571,1.3846,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;2.6357,.9246,0;

Duplicates DB11846_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11846_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11846_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11846_s0_p7.sdf

Formula	C₄H₈N₃O
MW	114.13
InChIKey	DDRJAANPRJIHGJ-JNTSFICUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	-0.4366
PSA	58.36
MR	37.5091
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.18161
PM7_Total_Energy_ev	-1446.36894
PM7_Electronic_Energy_ev	-6440.76756
PM7_Dipole_Debye	5.96596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.761
PM7_LUMO_Energy_ev	-5.035
PM7_COSMO_Area_square_ang	144.91
PM7_COSMO_Volue_cubic_ang	135.3
PM7_Electron_Affinity_ev	5.035
PM7_Ionization_Energy_ev	14.761
PM7_Energy_Gap_ev	9.726
PM7_Global_Hardness_ev	4.863
PM7_Global_Softness_ev	0.20563438206868187
PM7_Chemical_Potential_ev	-9.898
PM7_Electronigativity_ev	9.898
PM7_Back_Donation_Energy_ev	-1.21575
PM7_Electrophilicity_ev	10.07304174377956
OPENEYE_Name	(1-methyl-4-oxo-imidazolidin-2-ylidene)ammonium
SMILES	C1(=O)CN(C(=[NH2+])N1)C
Canonical_SMILES	O=C1NC(=[NH2])N(C1)C
InChI	1/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/p+1/fC4H8N3O/h6H,5H2/q+1
InChI_3D	1S/C4H8N3O/c1-7-2-3(8)6-4(7)5/h2,5H2,1H3,(H,6,8)
AuxInfo	1/1/N:4,3,1,2,5,6,7,8/F:m/rA:16nCCCCN+NNOHHHHHHHH/rB:;s1;;d2;s1s2;s2s3s4;d1;s3;s3;s4;s4;s4;s5;s6;s5;/rC:;1.3131,.9519,0;-.3065,.9519,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;-.7634,.7488,0;-.5571,1.3846,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;2.6357,.9246,0;
Duplicates	DB11846_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11846_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11846_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11846_s0_p7.sdf