CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17072_s0_p0 (6116)

Formula C₅H₉N₃O₄

MW 175.14

InChIKey VVHOUVWJCQOYGG-ZCYHHBKDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -8.18

logP -0.4117

PSA 136.5

MR 38.7924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.36296

PM7_Total_Energy_ev -2475.56857

PM7_Electronic_Energy_ev -12385.9775

PM7_Dipole_Debye 5.5316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 189.08

PM7_COSMO_Volue_cubic_ang 191.99

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 8.97

PM7_Global_Hardness_ev 4.485

PM7_Global_Softness_ev 0.2229654403567447

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -1.12125

PM7_Electrophilicity_ev 2.4678957636566334

OPENEYE_Name (2~{S})-2-guanidinobutanedioic acid

SMILES C(=O)(CC(C(=O)O)NC(=N)N)O

Canonical_SMILES NC(=N)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)/f/h6,8-9,11H,7H2

InChI_3D 1S/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)/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:4,5,1,2,3,6,7,8,11,9,12,10/rA:21cCCCCCNNNOOOOHHHHHHHHH/rB:;;s1;s2s4;w3;s3;s3s5;d1;d2;s1;s2;s4;s4;s5;s6;s7;s7;s8;s11;s12;/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;-3.5,-1.7321,0;-3.5,-3.4641,0;-2.75,-3.8971,0;-1.25,-3.0311,0;-.25,1.299,0;.299,-3.4821,0;

Duplicates ChEBI17072_s0_p0;ChEBI90143_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17072_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17072_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17072_s0_p0.sdf

Formula	C₅H₉N₃O₄
MW	175.14
InChIKey	VVHOUVWJCQOYGG-ZCYHHBKDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-8.18
logP	-0.4117
PSA	136.5
MR	38.7924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.36296
PM7_Total_Energy_ev	-2475.56857
PM7_Electronic_Energy_ev	-12385.9775
PM7_Dipole_Debye	5.5316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	189.08
PM7_COSMO_Volue_cubic_ang	191.99
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	8.97
PM7_Global_Hardness_ev	4.485
PM7_Global_Softness_ev	0.2229654403567447
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-1.12125
PM7_Electrophilicity_ev	2.4678957636566334
OPENEYE_Name	(2~{S})-2-guanidinobutanedioic acid
SMILES	C(=O)(CC(C(=O)O)NC(=N)N)O
Canonical_SMILES	NC(=N)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)/f/h6,8-9,11H,7H2
InChI_3D	1S/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)/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:4,5,1,2,3,6,7,8,11,9,12,10/rA:21cCCCCCNNNOOOOHHHHHHHHH/rB:;;s1;s2s4;w3;s3;s3s5;d1;d2;s1;s2;s4;s4;s5;s6;s7;s7;s8;s11;s12;/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;-3.5,-1.7321,0;-3.5,-3.4641,0;-2.75,-3.8971,0;-1.25,-3.0311,0;-.25,1.299,0;.299,-3.4821,0;
Duplicates	ChEBI17072_s0_p0;ChEBI90143_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17072_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17072_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17072_s0_p0.sdf