CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11846_s0_p0 (9567)

Formula C₄H₇N₃O

MW 113.12

InChIKey DDRJAANPRJIHGJ-JYEHRPOANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP -0.6508

PSA 56.19

MR 36.5464

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.85121

PM7_Total_Energy_ev -1438.99005

PM7_Electronic_Energy_ev -6259.97577

PM7_Dipole_Debye 4.79428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.448

PM7_LUMO_Energy_ev 0.182

PM7_COSMO_Area_square_ang 141.91

PM7_COSMO_Volue_cubic_ang 132.61

PM7_Electron_Affinity_ev -0.182

PM7_Ionization_Energy_ev 9.448

PM7_Energy_Gap_ev 9.63

PM7_Global_Hardness_ev 4.815

PM7_Global_Softness_ev 0.20768431983385255

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.20375

PM7_Electrophilicity_ev 2.228939667705088

OPENEYE_Name 2-imino-1-methyl-imidazolidin-4-one

SMILES C1(=O)CN(C(=N)N1)C

Canonical_SMILES O=C1NC(=N)N(C1)C

InChI 1/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/f/h5-6H

InChI_3D 1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

AuxInfo 1/1/N:4,3,1,2,5,6,7,8/F:m/rA:15nCCCCNNNOHHHHHHH/rB:;s1;;w2;s1s2;s2s3s4;d1;s3;s3;s4;s4;s4;s5;s6;/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;

Duplicates DB11846_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11846_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11846_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11846_s0_p0.sdf

Formula	C₄H₇N₃O
MW	113.12
InChIKey	DDRJAANPRJIHGJ-JYEHRPOANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	-0.6508
PSA	56.19
MR	36.5464
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.85121
PM7_Total_Energy_ev	-1438.99005
PM7_Electronic_Energy_ev	-6259.97577
PM7_Dipole_Debye	4.79428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.448
PM7_LUMO_Energy_ev	0.182
PM7_COSMO_Area_square_ang	141.91
PM7_COSMO_Volue_cubic_ang	132.61
PM7_Electron_Affinity_ev	-0.182
PM7_Ionization_Energy_ev	9.448
PM7_Energy_Gap_ev	9.63
PM7_Global_Hardness_ev	4.815
PM7_Global_Softness_ev	0.20768431983385255
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.20375
PM7_Electrophilicity_ev	2.228939667705088
OPENEYE_Name	2-imino-1-methyl-imidazolidin-4-one
SMILES	C1(=O)CN(C(=N)N1)C
Canonical_SMILES	O=C1NC(=N)N(C1)C
InChI	1/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/f/h5-6H
InChI_3D	1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
AuxInfo	1/1/N:4,3,1,2,5,6,7,8/F:m/rA:15nCCCCNNNOHHHHHHH/rB:;s1;;w2;s1s2;s2s3s4;d1;s3;s3;s4;s4;s4;s5;s6;/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;
Duplicates	DB11846_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11846_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11846_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11846_s0_p0.sdf