CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16671_s0_p7 (5808)

Formula C₅H₁₂N₃O

MW 130.17

InChIKey VCOFTLCIPLEZKE-PVGOLRNXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP 0.8537

PSA 81.14

MR 36.4115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.19733

PM7_Total_Energy_ev -1623.58838

PM7_Electronic_Energy_ev -7627.96738

PM7_Dipole_Debye 11.22197

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.933

PM7_LUMO_Energy_ev -4.361

PM7_COSMO_Area_square_ang 179.52

PM7_COSMO_Volue_cubic_ang 170.37

PM7_Electron_Affinity_ev 4.361

PM7_Ionization_Energy_ev 12.933

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -8.647

PM7_Electronigativity_ev 8.647

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 8.722656206252916

OPENEYE_Name [amino-(4-oxobutylamino)methylene]ammonium

SMILES C(=O)CCCNC(=[NH2+])N

Canonical_SMILES O=CCCCNC(=[NH2])N

InChI 1/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/p+1/fC5H12N3O/h8H,6-7H2/q+1

InChI_3D 1S/C5H12N3O/c6-5(7)8-3-1-2-4-9/h4,8H,1-3,6-7H2

AuxInfo 1/1/N:4,3,5,1,2,6,7,8,9/E:(6,7)/F:m/E:m/rA:21nCCCCCN+NNOHHHHHHHHHHHH/rB:;s1;s3;s4;d2;s2;s2s5;d1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s6;/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;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,-3.8971,0;-1.75,-5.6292,0;-2.5,-5.1962,0;-2.5,-3.4641,0;-.25,-4.7631,0;

Duplicates ChEBI16671_s0_p7;ChEBI57854

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16671_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16671_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16671_s0_p7.sdf

Formula	C₅H₁₂N₃O
MW	130.17
InChIKey	VCOFTLCIPLEZKE-PVGOLRNXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	0.8537
PSA	81.14
MR	36.4115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.19733
PM7_Total_Energy_ev	-1623.58838
PM7_Electronic_Energy_ev	-7627.96738
PM7_Dipole_Debye	11.22197
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.933
PM7_LUMO_Energy_ev	-4.361
PM7_COSMO_Area_square_ang	179.52
PM7_COSMO_Volue_cubic_ang	170.37
PM7_Electron_Affinity_ev	4.361
PM7_Ionization_Energy_ev	12.933
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-8.647
PM7_Electronigativity_ev	8.647
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	8.722656206252916
OPENEYE_Name	[amino-(4-oxobutylamino)methylene]ammonium
SMILES	C(=O)CCCNC(=[NH2+])N
Canonical_SMILES	O=CCCCNC(=[NH2])N
InChI	1/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/p+1/fC5H12N3O/h8H,6-7H2/q+1
InChI_3D	1S/C5H12N3O/c6-5(7)8-3-1-2-4-9/h4,8H,1-3,6-7H2
AuxInfo	1/1/N:4,3,5,1,2,6,7,8,9/E:(6,7)/F:m/E:m/rA:21nCCCCCN+NNOHHHHHHHHHHHH/rB:;s1;s3;s4;d2;s2;s2s5;d1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s6;/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;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,-3.8971,0;-1.75,-5.6292,0;-2.5,-5.1962,0;-2.5,-3.4641,0;-.25,-4.7631,0;
Duplicates	ChEBI16671_s0_p7;ChEBI57854
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16671_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16671_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16671_s0_p7.sdf