CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180947_s0_p0 (96709)

Formula C₅H₁₂N₄O₃

MW 176.17

InChIKey FSBIGDSBMBYOPN-NSLTUWIUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.87

logP 0.0943

PSA 136.95

MR 40.813

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.99994

PM7_Total_Energy_ev -2405.52182

PM7_Electronic_Energy_ev -12220.90226

PM7_Dipole_Debye 3.77143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev 0.463

PM7_COSMO_Area_square_ang 208.86

PM7_COSMO_Volue_cubic_ang 204.37

PM7_Electron_Affinity_ev -0.463

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 8.904

PM7_Global_Hardness_ev 4.452

PM7_Global_Softness_ev 0.22461814914645103

PM7_Chemical_Potential_ev -3.989

PM7_Electronigativity_ev 3.989

PM7_Back_Donation_Energy_ev -1.113

PM7_Electrophilicity_ev 1.7870755840071877

OPENEYE_Name (2~{R})-2-amino-4-guanidinooxy-butanoic acid

SMILES C(=O)(C(CCON=C(N)N)N)O

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

InChI 1/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/f/h10H,7-8H2

InChI_3D 1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m1/s1

AuxInfo 1/1/N:3,4,5,1,2,9,7,8,6,10,11,12/E:(7,8)(10,11)/F:3,4,5,1,2,9,7,8,6,11,10,12/E:(7,8)/rA:24cCCCCCNNNNOOOHHHHHHHHHHHH/rB:;;s3;s1s3;d2;s2;s2;s5;d1;s1;s4s6;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s11;/rC:;-3.5,-4.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-3,-3.4641,0;-3,-5.1962,0;-4.5,-4.3301,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,-.616,0;-2.5,-5.1962,0;-3.25,-5.6292,0;-4.75,-4.7631,0;-4.75,-3.8971,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;

Duplicates ChEBI180947_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180947_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180947_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180947_s0_p0.sdf

Formula	C₅H₁₂N₄O₃
MW	176.17
InChIKey	FSBIGDSBMBYOPN-NSLTUWIUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.87
logP	0.0943
PSA	136.95
MR	40.813
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.99994
PM7_Total_Energy_ev	-2405.52182
PM7_Electronic_Energy_ev	-12220.90226
PM7_Dipole_Debye	3.77143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	0.463
PM7_COSMO_Area_square_ang	208.86
PM7_COSMO_Volue_cubic_ang	204.37
PM7_Electron_Affinity_ev	-0.463
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	8.904
PM7_Global_Hardness_ev	4.452
PM7_Global_Softness_ev	0.22461814914645103
PM7_Chemical_Potential_ev	-3.989
PM7_Electronigativity_ev	3.989
PM7_Back_Donation_Energy_ev	-1.113
PM7_Electrophilicity_ev	1.7870755840071877
OPENEYE_Name	(2~{R})-2-amino-4-guanidinooxy-butanoic acid
SMILES	C(=O)(C(CCON=C(N)N)N)O
Canonical_SMILES	OC(=O)[C@@H](CCON=C(N)N)N
InChI	1/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/f/h10H,7-8H2
InChI_3D	1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,9,7,8,6,10,11,12/E:(7,8)(10,11)/F:3,4,5,1,2,9,7,8,6,11,10,12/E:(7,8)/rA:24cCCCCCNNNNOOOHHHHHHHHHHHH/rB:;;s3;s1s3;d2;s2;s2;s5;d1;s1;s4s6;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s11;/rC:;-3.5,-4.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-3,-3.4641,0;-3,-5.1962,0;-4.5,-4.3301,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,-.616,0;-2.5,-5.1962,0;-3.25,-5.6292,0;-4.75,-4.7631,0;-4.75,-3.8971,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;
Duplicates	ChEBI180947_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180947_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180947_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180947_s0_p0.sdf