CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15728_s0_p0 (5120)

Formula C₅H₁₁N₃O₂

MW 145.16

InChIKey TUHVEAJXIMEOSA-QOCXNPPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.13

logP 0.5252

PSA 99.2

MR 37.0206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.57976

PM7_Total_Energy_ev -1911.86049

PM7_Electronic_Energy_ev -8996.16686

PM7_Dipole_Debye 3.74846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev 0.66

PM7_COSMO_Area_square_ang 185.18

PM7_COSMO_Volue_cubic_ang 179.21

PM7_Electron_Affinity_ev -0.66

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 9.796

PM7_Global_Hardness_ev 4.898

PM7_Global_Softness_ev 0.2041649652919559

PM7_Chemical_Potential_ev -4.238

PM7_Electronigativity_ev 4.238

PM7_Back_Donation_Energy_ev -1.2245

PM7_Electrophilicity_ev 1.833467129440588

OPENEYE_Name 4-guanidinobutanoic acid

SMILES C(=O)(CCCNC(=N)N)O

Canonical_SMILES NC(=N)NCCCC(=O)O

InChI 1/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)/f/h6,8-9H,7H2

InChI_3D 1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)

AuxInfo 1/1/N:4,3,5,1,2,6,7,8,9,10/E:(6,7)(9,10)/F:4,3,5,1,2,6,7,8,10,9/rA:21nCCCCCNNNOOHHHHHHHHHHH/rB:;s1;s3;s4;w2;s2;s2s5;d1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s10;/rC:;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-4.3301,0;-2,-5.1962,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.25,-3.8971,0;-1.75,-5.6292,0;-2.5,-5.1962,0;-2.5,-3.4641,0;-.25,1.299,0;

Duplicates ChEBI15728_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15728_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15728_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15728_s0_p0.sdf

Formula	C₅H₁₁N₃O₂
MW	145.16
InChIKey	TUHVEAJXIMEOSA-QOCXNPPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.13
logP	0.5252
PSA	99.2
MR	37.0206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.57976
PM7_Total_Energy_ev	-1911.86049
PM7_Electronic_Energy_ev	-8996.16686
PM7_Dipole_Debye	3.74846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	0.66
PM7_COSMO_Area_square_ang	185.18
PM7_COSMO_Volue_cubic_ang	179.21
PM7_Electron_Affinity_ev	-0.66
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	9.796
PM7_Global_Hardness_ev	4.898
PM7_Global_Softness_ev	0.2041649652919559
PM7_Chemical_Potential_ev	-4.238
PM7_Electronigativity_ev	4.238
PM7_Back_Donation_Energy_ev	-1.2245
PM7_Electrophilicity_ev	1.833467129440588
OPENEYE_Name	4-guanidinobutanoic acid
SMILES	C(=O)(CCCNC(=N)N)O
Canonical_SMILES	NC(=N)NCCCC(=O)O
InChI	1/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)/f/h6,8-9H,7H2
InChI_3D	1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
AuxInfo	1/1/N:4,3,5,1,2,6,7,8,9,10/E:(6,7)(9,10)/F:4,3,5,1,2,6,7,8,10,9/rA:21nCCCCCNNNOOHHHHHHHHHHH/rB:;s1;s3;s4;w2;s2;s2s5;d1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s10;/rC:;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-4.3301,0;-2,-5.1962,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.25,-3.8971,0;-1.75,-5.6292,0;-2.5,-5.1962,0;-2.5,-3.4641,0;-.25,1.299,0;
Duplicates	ChEBI15728_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15728_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15728_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15728_s0_p0.sdf