CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05003_s0_p0_t0 (5308)

Formula C₄H₅N₃O

MW 111.1

InChIKey BIXBBIPTYBJTRY-GLFQYTTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 2

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.19

logP -0.7648

PSA 58.46

MR 34.2324

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.4486

PM7_Total_Energy_ev -1409.98707

PM7_Electronic_Energy_ev -5895.35848

PM7_Dipole_Debye 7.79221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.197

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 134.16

PM7_COSMO_Volue_cubic_ang 122.8

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 10.197

PM7_Energy_Gap_ev 9.5

PM7_Global_Hardness_ev 4.75

PM7_Global_Softness_ev 0.21052631578947367

PM7_Chemical_Potential_ev -5.447

PM7_Electronigativity_ev 5.447

PM7_Back_Donation_Energy_ev -1.1875

PM7_Electrophilicity_ev 3.123137789473684

OPENEYE_Name (5~{S})-4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one

SMILES C1(=NC(=O)N2C1C2)N

Canonical_SMILES NC1=NC(=O)N2[C@H]1C2

InChI 1/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)/f/h5H2

InChI_3D 1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)/t2-,7-/m0/s1

AuxInfo 1/1/N:3,4,1,2,7,5,6,8/F:m/rA:13cCCCCNNNOHHHHH/rB:;;s1s3;d1s2;s2s3s4;s1;d2;s3;s3;s4;s7;s7;/rC:.5879,.809,0;.5879,-.809,0;2.405,-.0001,0;1.5389,.5,0;;1.5389,-.5,0;.2789,1.7601,0;.2789,-1.7601,0;2.7264,.3829,0;2.7264,-.3832,0;1.7423,.9568,0;-.2101,1.8641,0;.6135,2.1316,0;

Duplicates DB05003_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05003_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05003_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05003_s0_p0_t0.sdf

Formula	C₄H₅N₃O
MW	111.1
InChIKey	BIXBBIPTYBJTRY-GLFQYTTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	2
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.19
logP	-0.7648
PSA	58.46
MR	34.2324
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.4486
PM7_Total_Energy_ev	-1409.98707
PM7_Electronic_Energy_ev	-5895.35848
PM7_Dipole_Debye	7.79221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.197
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	134.16
PM7_COSMO_Volue_cubic_ang	122.8
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	10.197
PM7_Energy_Gap_ev	9.5
PM7_Global_Hardness_ev	4.75
PM7_Global_Softness_ev	0.21052631578947367
PM7_Chemical_Potential_ev	-5.447
PM7_Electronigativity_ev	5.447
PM7_Back_Donation_Energy_ev	-1.1875
PM7_Electrophilicity_ev	3.123137789473684
OPENEYE_Name	(5~{S})-4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one
SMILES	C1(=NC(=O)N2C1C2)N
Canonical_SMILES	NC1=NC(=O)N2[C@H]1C2
InChI	1/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)/f/h5H2
InChI_3D	1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)/t2-,7-/m0/s1
AuxInfo	1/1/N:3,4,1,2,7,5,6,8/F:m/rA:13cCCCCNNNOHHHHH/rB:;;s1s3;d1s2;s2s3s4;s1;d2;s3;s3;s4;s7;s7;/rC:.5879,.809,0;.5879,-.809,0;2.405,-.0001,0;1.5389,.5,0;;1.5389,-.5,0;.2789,1.7601,0;.2789,-1.7601,0;2.7264,.3829,0;2.7264,-.3832,0;1.7423,.9568,0;-.2101,1.8641,0;.6135,2.1316,0;
Duplicates	DB05003_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05003_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05003_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05003_s0_p0_t0.sdf