CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180913 (96692)

Formula C₁₀H₂₅N₃O₂

MW 219.33

InChIKey JQNGEJIUZQDHIS-KHJZBCMTNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.53

logP -2.9999

PSA 98.16

MR 64.0397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.21996

PM7_Total_Energy_ev -2701.0057

PM7_Electronic_Energy_ev -19652.81185

PM7_Dipole_Debye 2.48065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.202

PM7_LUMO_Energy_ev -5.796

PM7_COSMO_Area_square_ang 250.31

PM7_COSMO_Volue_cubic_ang 287.06

PM7_Electron_Affinity_ev 5.796

PM7_Ionization_Energy_ev 17.202

PM7_Energy_Gap_ev 11.406

PM7_Global_Hardness_ev 5.703

PM7_Global_Softness_ev 0.1753463089601964

PM7_Chemical_Potential_ev -11.499

PM7_Electronigativity_ev 11.499

PM7_Back_Donation_Energy_ev -1.42575

PM7_Electrophilicity_ev 11.5927582851131

OPENEYE_Name 3-[4-(3-azaniumylpropylammonio)butylammonio]propanoate

SMILES C(=O)(CC[NH2+]CCCC[NH2+]CCC[NH3+])[O-]

Canonical_SMILES [NH3+]CCC[NH2+]CCCC[NH2+]CCC(=O)O

InChI 1/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)/p+2/fC10H25N3O2/h11-13H/q+2

InChI_3D 1S/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)/p+3

AuxInfo 1/1/N:4,3,5,2,9,8,7,10,6,1,11,13,12,14,15/E:(14,15)/F:m/E:m/rA:40nCCCCCCCCCCN+N+N+O-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s2;s3;s4;s5;s5;s9;s6s7;s8s10;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-3,-5.1962,0;-5,-8.6603,0;-1,-1.7321,0;-2,-3.4641,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4.5,-7.7942,0;-6,-10.3923,0;-1.5,-2.5981,0;-4,-6.9282,0;-.5,.866,0;1,0,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;

Duplicates ChEBI180913;ChEBI192234_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180913.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180913.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180913.sdf

Formula	C₁₀H₂₅N₃O₂
MW	219.33
InChIKey	JQNGEJIUZQDHIS-KHJZBCMTNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.53
logP	-2.9999
PSA	98.16
MR	64.0397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.21996
PM7_Total_Energy_ev	-2701.0057
PM7_Electronic_Energy_ev	-19652.81185
PM7_Dipole_Debye	2.48065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.202
PM7_LUMO_Energy_ev	-5.796
PM7_COSMO_Area_square_ang	250.31
PM7_COSMO_Volue_cubic_ang	287.06
PM7_Electron_Affinity_ev	5.796
PM7_Ionization_Energy_ev	17.202
PM7_Energy_Gap_ev	11.406
PM7_Global_Hardness_ev	5.703
PM7_Global_Softness_ev	0.1753463089601964
PM7_Chemical_Potential_ev	-11.499
PM7_Electronigativity_ev	11.499
PM7_Back_Donation_Energy_ev	-1.42575
PM7_Electrophilicity_ev	11.5927582851131
OPENEYE_Name	3-[4-(3-azaniumylpropylammonio)butylammonio]propanoate
SMILES	C(=O)(CC[NH2+]CCCC[NH2+]CCC[NH3+])[O-]
Canonical_SMILES	[NH3+]CCC[NH2+]CCCC[NH2+]CCC(=O)O
InChI	1/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)/p+2/fC10H25N3O2/h11-13H/q+2
InChI_3D	1S/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)/p+3
AuxInfo	1/1/N:4,3,5,2,9,8,7,10,6,1,11,13,12,14,15/E:(14,15)/F:m/E:m/rA:40nCCCCCCCCCCN+N+N+O-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s2;s3;s4;s5;s5;s9;s6s7;s8s10;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-3,-5.1962,0;-5,-8.6603,0;-1,-1.7321,0;-2,-3.4641,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4.5,-7.7942,0;-6,-10.3923,0;-1.5,-2.5981,0;-4,-6.9282,0;-.5,.866,0;1,0,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;
Duplicates	ChEBI180913;ChEBI192234_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180913.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180913.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180913.sdf