CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35003_s0_p0_t0 (11414)

Formula C₃H₅N₅O₂

MW 143.1

InChIKey UVJUMJAIELWIIS-ULDOOWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.65

logP -0.8014

PSA 120.68

MR 29.3926

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.16356

PM7_Total_Energy_ev -1955.35583

PM7_Electronic_Energy_ev -8703.12154

PM7_Dipole_Debye 4.72207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.111

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 155.93

PM7_COSMO_Volue_cubic_ang 150.83

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 11.111

PM7_Energy_Gap_ev 10.229

PM7_Global_Hardness_ev 5.1145

PM7_Global_Softness_ev 0.19552253397204028

PM7_Chemical_Potential_ev -5.9965

PM7_Electronigativity_ev 5.9965

PM7_Back_Donation_Energy_ev -1.278625

PM7_Electrophilicity_ev 3.5153008358588327

OPENEYE_Name (2~{S})-2-amino-2-(2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl)acetic acid

SMILES c1([n-]nn[nH+]1)C(C(=O)O)N

Canonical_SMILES N[C@@H](c1[nH]nn[nH]1)C(=O)O

InChI 1/C3H5N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,4H2,(H2,5,6,7,8,9,10)/f/h5,9H

InChI_3D 1S/C3H6N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1,5H,4H2,(H,9,10)(H,6,7,8)/t1-/m0/s1

AuxInfo 1/6/N:3,1,2,8,4,7,5,6,9,10/E:(5,6)(7,8)(9,10)/F:3,1,2,8,7,4,6,5,10,9/rA:15cCCCN-NNN+NOOHHHHH/rB:;s1s2;s1;s4;d5;d1s6;s3;d2;s2;s3;s7;s8;s8;s10;/rC:;-1.9024,.6172,0;-.9512,.3086,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.2598,-.6426,0;-2.1107,1.5953,0;-2.6452,-.0523,0;-.7969,.7842,0;.8065,1.0909,0;-.9251,-1.014,0;-1.7488,-.7468,0;-3.1208,.1021,0;

Duplicates ChEBI35003_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35003_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35003_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35003_s0_p0_t0.sdf

Formula	C₃H₅N₅O₂
MW	143.1
InChIKey	UVJUMJAIELWIIS-ULDOOWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.65
logP	-0.8014
PSA	120.68
MR	29.3926
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.16356
PM7_Total_Energy_ev	-1955.35583
PM7_Electronic_Energy_ev	-8703.12154
PM7_Dipole_Debye	4.72207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.111
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	155.93
PM7_COSMO_Volue_cubic_ang	150.83
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	11.111
PM7_Energy_Gap_ev	10.229
PM7_Global_Hardness_ev	5.1145
PM7_Global_Softness_ev	0.19552253397204028
PM7_Chemical_Potential_ev	-5.9965
PM7_Electronigativity_ev	5.9965
PM7_Back_Donation_Energy_ev	-1.278625
PM7_Electrophilicity_ev	3.5153008358588327
OPENEYE_Name	(2~{S})-2-amino-2-(2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl)acetic acid
SMILES	c1([n-]nn[nH+]1)C(C(=O)O)N
Canonical_SMILES	N[C@@H](c1[nH]nn[nH]1)C(=O)O
InChI	1/C3H5N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,4H2,(H2,5,6,7,8,9,10)/f/h5,9H
InChI_3D	1S/C3H6N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1,5H,4H2,(H,9,10)(H,6,7,8)/t1-/m0/s1
AuxInfo	1/6/N:3,1,2,8,4,7,5,6,9,10/E:(5,6)(7,8)(9,10)/F:3,1,2,8,7,4,6,5,10,9/rA:15cCCCN-NNN+NOOHHHHH/rB:;s1s2;s1;s4;d5;d1s6;s3;d2;s2;s3;s7;s8;s8;s10;/rC:;-1.9024,.6172,0;-.9512,.3086,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.2598,-.6426,0;-2.1107,1.5953,0;-2.6452,-.0523,0;-.7969,.7842,0;.8065,1.0909,0;-.9251,-1.014,0;-1.7488,-.7468,0;-3.1208,.1021,0;
Duplicates	ChEBI35003_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35003_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35003_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35003_s0_p0_t0.sdf