CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17072_s0_p7 (6117)

Formula C₅H₈N₃O₄

MW 174.14

InChIKey VVHOUVWJCQOYGG-SONFFISONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -6.75

logP -0.1975

PSA 138.67

MR 39.7551

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.94251

PM7_Total_Energy_ev -2463.80216

PM7_Electronic_Energy_ev -12174.96638

PM7_Dipole_Debye 12.16835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.506

PM7_LUMO_Energy_ev 3.594

PM7_COSMO_Area_square_ang 184.3

PM7_COSMO_Volue_cubic_ang 184.36

PM7_Electron_Affinity_ev -3.594

PM7_Ionization_Energy_ev 5.506

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -0.956

PM7_Electronigativity_ev 0.956

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 0.10043252747252747

OPENEYE_Name (2~{S})-2-[[amino(azaniumylidene)methyl]amino]butanedioate

SMILES C(=O)(CC(C(=O)[O-])NC(=[NH2+])N)[O-]

Canonical_SMILES NC(=[NH2])N[C@H](C(=O)O)CC(=O)O

InChI 1/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/fC5H8N3O4/h8H,6-7H2/q-1

InChI_3D 1S/C5H10N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2,8H,1,6-7H2,(H,9,10)(H,11,12)/t2-/m0/s1

AuxInfo 1/1/N:4,5,1,2,3,6,7,8,9,11,10,12/E:(6,7)(9,10)(11,12)/F:m/E:m/rA:20cCCCCCN+NNOOO-O-HHHHHHHH/rB:;;s1;s2s4;d3;s3;s3s5;d1;d2;s1;s2;s4;s4;s5;s6;s7;s7;s8;s6;/rC:;-.134,-2.2321,0;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3,-1.7321,0;-3,-3.4641,0;-1.5,-2.5981,0;1,0,0;.7321,-1.7321,0;-.5,.866,0;-.134,-3.2321,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-2.75,-1.299,0;-3.5,-3.4641,0;-2.75,-3.8971,0;-1.25,-3.0311,0;-3.5,-1.7321,0;

Duplicates ChEBI17072_s0_p7;ChEBI32813_s0_p7;ChEBI58005;ChEBI90143_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17072_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17072_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17072_s0_p7.sdf

Formula	C₅H₈N₃O₄
MW	174.14
InChIKey	VVHOUVWJCQOYGG-SONFFISONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-6.75
logP	-0.1975
PSA	138.67
MR	39.7551
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.94251
PM7_Total_Energy_ev	-2463.80216
PM7_Electronic_Energy_ev	-12174.96638
PM7_Dipole_Debye	12.16835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.506
PM7_LUMO_Energy_ev	3.594
PM7_COSMO_Area_square_ang	184.3
PM7_COSMO_Volue_cubic_ang	184.36
PM7_Electron_Affinity_ev	-3.594
PM7_Ionization_Energy_ev	5.506
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-0.956
PM7_Electronigativity_ev	0.956
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	0.10043252747252747
OPENEYE_Name	(2~{S})-2-[[amino(azaniumylidene)methyl]amino]butanedioate
SMILES	C(=O)(CC(C(=O)[O-])NC(=[NH2+])N)[O-]
Canonical_SMILES	NC(=[NH2])N[C@H](C(=O)O)CC(=O)O
InChI	1/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/fC5H8N3O4/h8H,6-7H2/q-1
InChI_3D	1S/C5H10N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2,8H,1,6-7H2,(H,9,10)(H,11,12)/t2-/m0/s1
AuxInfo	1/1/N:4,5,1,2,3,6,7,8,9,11,10,12/E:(6,7)(9,10)(11,12)/F:m/E:m/rA:20cCCCCCN+NNOOO-O-HHHHHHHH/rB:;;s1;s2s4;d3;s3;s3s5;d1;d2;s1;s2;s4;s4;s5;s6;s7;s7;s8;s6;/rC:;-.134,-2.2321,0;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3,-1.7321,0;-3,-3.4641,0;-1.5,-2.5981,0;1,0,0;.7321,-1.7321,0;-.5,.866,0;-.134,-3.2321,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-2.75,-1.299,0;-3.5,-3.4641,0;-2.75,-3.8971,0;-1.25,-3.0311,0;-3.5,-1.7321,0;
Duplicates	ChEBI17072_s0_p7;ChEBI32813_s0_p7;ChEBI58005;ChEBI90143_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17072_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17072_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17072_s0_p7.sdf