CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16671_s0_p0 (5807)

Formula C₅H₁₁N₃O

MW 129.16

InChIKey VCOFTLCIPLEZKE-AQZDLIGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP 0.6395

PSA 78.97

MR 35.4488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.26728

PM7_Total_Energy_ev -1615.7468

PM7_Electronic_Energy_ev -7430.64135

PM7_Dipole_Debye 6.20643

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev 0.274

PM7_COSMO_Area_square_ang 176.59

PM7_COSMO_Volue_cubic_ang 167.62

PM7_Electron_Affinity_ev -0.274

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 9.23

PM7_Global_Hardness_ev 4.615

PM7_Global_Softness_ev 0.21668472372697725

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -1.15375

PM7_Electrophilicity_ev 2.041633911159263

OPENEYE_Name 1-(4-oxobutyl)guanidine

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

Canonical_SMILES O=CCCCNC(=N)N

InChI 1/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/f/h6,8H,7H2

InChI_3D 1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)

AuxInfo 1/1/N:4,3,5,1,2,6,7,8,9/E:(6,7)/F:m/rA:20nCCCCCNNNOHHHHHHHHHHH/rB:;s1;s3;s4;w2;s2;s2s5;d1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;/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;-.25,.433,0;-.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;

Duplicates ChEBI16671_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16671_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16671_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16671_s0_p0.sdf

Formula	C₅H₁₁N₃O
MW	129.16
InChIKey	VCOFTLCIPLEZKE-AQZDLIGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	0.6395
PSA	78.97
MR	35.4488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.26728
PM7_Total_Energy_ev	-1615.7468
PM7_Electronic_Energy_ev	-7430.64135
PM7_Dipole_Debye	6.20643
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	0.274
PM7_COSMO_Area_square_ang	176.59
PM7_COSMO_Volue_cubic_ang	167.62
PM7_Electron_Affinity_ev	-0.274
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	9.23
PM7_Global_Hardness_ev	4.615
PM7_Global_Softness_ev	0.21668472372697725
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-1.15375
PM7_Electrophilicity_ev	2.041633911159263
OPENEYE_Name	1-(4-oxobutyl)guanidine
SMILES	C(=O)CCCNC(=N)N
Canonical_SMILES	O=CCCCNC(=N)N
InChI	1/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/f/h6,8H,7H2
InChI_3D	1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)
AuxInfo	1/1/N:4,3,5,1,2,6,7,8,9/E:(6,7)/F:m/rA:20nCCCCCNNNOHHHHHHHHHHH/rB:;s1;s3;s4;w2;s2;s2s5;d1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;/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;-.25,.433,0;-.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;
Duplicates	ChEBI16671_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16671_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16671_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16671_s0_p0.sdf