CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9675_s0_p7_t0 (4447)

Formula C₅H₈N₄O₂

MW 156.14

InChIKey PVAZHQUZQSMBSL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.06

logP -1.3843

PSA 100.4

MR 47.0332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.37866

PM7_Total_Energy_ev -2023.35848

PM7_Electronic_Energy_ev -9601.72041

PM7_Dipole_Debye 3

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.809

PM7_LUMO_Energy_ev -5.559

PM7_COSMO_Area_square_ang 170.22

PM7_COSMO_Volue_cubic_ang 173.14

PM7_Electron_Affinity_ev 5.559

PM7_Ionization_Energy_ev 9.809

PM7_Energy_Gap_ev 4.25

PM7_Global_Hardness_ev 2.125

PM7_Global_Softness_ev 0.47058823529411764

PM7_Chemical_Potential_ev -7.684

PM7_Electronigativity_ev 7.684

PM7_Back_Donation_Energy_ev -0.53125

PM7_Electrophilicity_ev 13.892672

OPENEYE_Name (2~{S})-2-amino-3-(BLAHcyclopenta-1,4-dien-3-yl)propanoate

SMILES C1=N[C+](N=N1)CC(C(=O)[O-])N

Canonical_SMILES OC(=O)[C@H](C[C@H]1N=NC=N1)N

InChI 1/C5H6N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2

InChI_3D 1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-4H,1,6H2,(H,10,11)/t3-,4+/m0/s1

AuxInfo 1/0/N:4,1,5,2,3,9,8,6,7,10,11/E:(10,11)/CRV:4+1,11-1/rA:17cCC+CCCNNNNOO-HHHHHH/rB:;;s2;s3s4;s1;s2d6;d1s2;s5;d3;s3;s1;s4;s4;s5;s9;s9;/rC:;-1.308,.9518,0;-3.519,.6179,0;-2.2592,1.2604,0;-3.2104,1.5691,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-4.1616,1.8777,0;-4.4971,.4096,0;-2.8496,-.125,0;.2934,-.4049,0;-2.4135,.7848,0;-2.1049,1.736,0;-3.0561,2.0446,0;-4.533,1.543,0;-4.2657,2.3667,0;

Duplicates ChEBI9675_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9675_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9675_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9675_s0_p7_t0.sdf

Formula	C₅H₈N₄O₂
MW	156.14
InChIKey	PVAZHQUZQSMBSL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.06
logP	-1.3843
PSA	100.4
MR	47.0332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.37866
PM7_Total_Energy_ev	-2023.35848
PM7_Electronic_Energy_ev	-9601.72041
PM7_Dipole_Debye	3
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.809
PM7_LUMO_Energy_ev	-5.559
PM7_COSMO_Area_square_ang	170.22
PM7_COSMO_Volue_cubic_ang	173.14
PM7_Electron_Affinity_ev	5.559
PM7_Ionization_Energy_ev	9.809
PM7_Energy_Gap_ev	4.25
PM7_Global_Hardness_ev	2.125
PM7_Global_Softness_ev	0.47058823529411764
PM7_Chemical_Potential_ev	-7.684
PM7_Electronigativity_ev	7.684
PM7_Back_Donation_Energy_ev	-0.53125
PM7_Electrophilicity_ev	13.892672
OPENEYE_Name	(2~{S})-2-amino-3-(BLAHcyclopenta-1,4-dien-3-yl)propanoate
SMILES	C1=N[C+](N=N1)CC(C(=O)[O-])N
Canonical_SMILES	OC(=O)[C@H](C[C@H]1N=NC=N1)N
InChI	1/C5H6N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2
InChI_3D	1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-4H,1,6H2,(H,10,11)/t3-,4+/m0/s1
AuxInfo	1/0/N:4,1,5,2,3,9,8,6,7,10,11/E:(10,11)/CRV:4+1,11-1/rA:17cCC+CCCNNNNOO-HHHHHH/rB:;;s2;s3s4;s1;s2d6;d1s2;s5;d3;s3;s1;s4;s4;s5;s9;s9;/rC:;-1.308,.9518,0;-3.519,.6179,0;-2.2592,1.2604,0;-3.2104,1.5691,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-4.1616,1.8777,0;-4.4971,.4096,0;-2.8496,-.125,0;.2934,-.4049,0;-2.4135,.7848,0;-2.1049,1.736,0;-3.0561,2.0446,0;-4.533,1.543,0;-4.2657,2.3667,0;
Duplicates	ChEBI9675_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9675_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9675_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9675_s0_p7_t0.sdf