CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35079_s0_p7 (11472)

Formula C₆H₁₃N₃O₂

MW 159.19

InChIKey UKUBCVAQGIZRHL-JMLXEIKVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.92

logP 1.1295

PSA 101.37

MR 42.7903

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.36579

PM7_Total_Energy_ev -2059.60777

PM7_Electronic_Energy_ev -10107.9931

PM7_Dipole_Debye 35.18619

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -6.615

PM7_LUMO_Energy_ev -2.311

PM7_COSMO_Area_square_ang 206.67

PM7_COSMO_Volue_cubic_ang 200.74

PM7_Electron_Affinity_ev 2.311

PM7_Ionization_Energy_ev 6.615

PM7_Energy_Gap_ev 4.304

PM7_Global_Hardness_ev 2.152

PM7_Global_Softness_ev 0.4646840148698885

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -0.538

PM7_Electrophilicity_ev 4.627873838289963

OPENEYE_Name 5-[[amino(azaniumylidene)methyl]amino]pentanoate

SMILES C(=O)(CCCCNC(=[NH2+])N)[O-]

Canonical_SMILES NC(=[NH2])NCCCCC(=O)O

InChI 1/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9)/f/h9H,7-8H2

InChI_3D 1S/C6H14N3O2/c7-6(8)9-4-2-1-3-5(10)11/h9H,1-4,7-8H2,(H,10,11)

AuxInfo 1/1/N:4,5,3,6,1,2,7,8,9,10,11/E:(7,8)(10,11)/F:m/E:m/rA:24nCCCCCCN+NNOO-HHHHHHHHHHHHH/rB:;s1;s3;s4;s5;d2;s2;s2s6;d1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s7;/rC:;-3.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-4,-3.4641,0;-4,-5.1962,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-.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;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.75,-3.0311,0;-4.5,-5.1962,0;-3.75,-5.6292,0;-2.25,-4.7631,0;-4.5,-3.4641,0;

Duplicates ChEBI35079_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35079_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35079_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35079_s0_p7.sdf

Formula	C₆H₁₃N₃O₂
MW	159.19
InChIKey	UKUBCVAQGIZRHL-JMLXEIKVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.92
logP	1.1295
PSA	101.37
MR	42.7903
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.36579
PM7_Total_Energy_ev	-2059.60777
PM7_Electronic_Energy_ev	-10107.9931
PM7_Dipole_Debye	35.18619
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-6.615
PM7_LUMO_Energy_ev	-2.311
PM7_COSMO_Area_square_ang	206.67
PM7_COSMO_Volue_cubic_ang	200.74
PM7_Electron_Affinity_ev	2.311
PM7_Ionization_Energy_ev	6.615
PM7_Energy_Gap_ev	4.304
PM7_Global_Hardness_ev	2.152
PM7_Global_Softness_ev	0.4646840148698885
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-0.538
PM7_Electrophilicity_ev	4.627873838289963
OPENEYE_Name	5-[[amino(azaniumylidene)methyl]amino]pentanoate
SMILES	C(=O)(CCCCNC(=[NH2+])N)[O-]
Canonical_SMILES	NC(=[NH2])NCCCCC(=O)O
InChI	1/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9)/f/h9H,7-8H2
InChI_3D	1S/C6H14N3O2/c7-6(8)9-4-2-1-3-5(10)11/h9H,1-4,7-8H2,(H,10,11)
AuxInfo	1/1/N:4,5,3,6,1,2,7,8,9,10,11/E:(7,8)(10,11)/F:m/E:m/rA:24nCCCCCCN+NNOO-HHHHHHHHHHHHH/rB:;s1;s3;s4;s5;d2;s2;s2s6;d1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s7;/rC:;-3.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-4,-3.4641,0;-4,-5.1962,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-.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;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.75,-3.0311,0;-4.5,-5.1962,0;-3.75,-5.6292,0;-2.25,-4.7631,0;-4.5,-3.4641,0;
Duplicates	ChEBI35079_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35079_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35079_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35079_s0_p7.sdf