CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180917_s0_p0 (96695)

Formula C₆H₁₁N₃O₄

MW 189.17

InChIKey RHVVRMJOHATSPD-GURDSRKJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -6.27

logP -0.0216

PSA 139

MR 43.5994

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.88545

PM7_Total_Energy_ev -2625.85363

PM7_Electronic_Energy_ev -13957.38413

PM7_Dipole_Debye 3.90708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev 0.547

PM7_COSMO_Area_square_ang 206.82

PM7_COSMO_Volue_cubic_ang 214.06

PM7_Electron_Affinity_ev -0.547

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 9.883

PM7_Global_Hardness_ev 4.9415

PM7_Global_Softness_ev 0.20236770211474248

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.235375

PM7_Electrophilicity_ev 1.954025118891025

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

SMILES C(=O)(CCC(C(=O)O)N=C(N)N)O

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

InChI 1/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/f/h10,12H,7-8H2

InChI_3D 1S/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/t3-/m0/s1

AuxInfo 1/1/N:5,4,6,1,2,3,8,9,7,10,12,11,13/E:(7,8)(10,11)(12,13)/F:5,4,6,1,2,3,8,9,7,12,10,13,11/E:(7,8)/rA:24cCCCCCCNNNOOOOHHHHHHHHHHH/rB:;;s1;s4;s2s5;d3s6;s3;s3;d1;d2;s1;s2;s4;s4;s5;s5;s6;s8;s8;s9;s9;s12;s13;/rC:;-2.366,-2.0981,0;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,-4.3301,0;-2,-5.1962,0;1,0,0;-2.366,-1.0981,0;-.5,.866,0;-3.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-.25,-3.8971,0;-.25,-4.7631,0;-1.75,-5.6292,0;-2.5,-5.1962,0;-.25,1.299,0;-3.6651,-2.3481,0;

Duplicates ChEBI180917_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180917_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180917_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180917_s0_p0.sdf

Formula	C₆H₁₁N₃O₄
MW	189.17
InChIKey	RHVVRMJOHATSPD-GURDSRKJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-6.27
logP	-0.0216
PSA	139
MR	43.5994
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.88545
PM7_Total_Energy_ev	-2625.85363
PM7_Electronic_Energy_ev	-13957.38413
PM7_Dipole_Debye	3.90708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	0.547
PM7_COSMO_Area_square_ang	206.82
PM7_COSMO_Volue_cubic_ang	214.06
PM7_Electron_Affinity_ev	-0.547
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	9.883
PM7_Global_Hardness_ev	4.9415
PM7_Global_Softness_ev	0.20236770211474248
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.235375
PM7_Electrophilicity_ev	1.954025118891025
OPENEYE_Name	(2~{S})-2-guanidinopentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)N=C(N)N)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)N=C(N)N
InChI	1/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/f/h10,12H,7-8H2
InChI_3D	1S/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/t3-/m0/s1
AuxInfo	1/1/N:5,4,6,1,2,3,8,9,7,10,12,11,13/E:(7,8)(10,11)(12,13)/F:5,4,6,1,2,3,8,9,7,12,10,13,11/E:(7,8)/rA:24cCCCCCCNNNOOOOHHHHHHHHHHH/rB:;;s1;s4;s2s5;d3s6;s3;s3;d1;d2;s1;s2;s4;s4;s5;s5;s6;s8;s8;s9;s9;s12;s13;/rC:;-2.366,-2.0981,0;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,-4.3301,0;-2,-5.1962,0;1,0,0;-2.366,-1.0981,0;-.5,.866,0;-3.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-.25,-3.8971,0;-.25,-4.7631,0;-1.75,-5.6292,0;-2.5,-5.1962,0;-.25,1.299,0;-3.6651,-2.3481,0;
Duplicates	ChEBI180917_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180917_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180917_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180917_s0_p0.sdf