CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195644_p7 (108672)

Formula C₁₀H₂₂N₃O₃

MW 232.3

InChIKey PWGBYQGVYMRUIC-MFMUFLSSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP -2.0562

PSA 110.65

MR 62.982

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.07967

PM7_Total_Energy_ev -2964.61363

PM7_Electronic_Energy_ev -20840.59124

PM7_Dipole_Debye 11.93905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.29

PM7_LUMO_Energy_ev -2.736

PM7_COSMO_Area_square_ang 248.14

PM7_COSMO_Volue_cubic_ang 289.77

PM7_Electron_Affinity_ev 2.736

PM7_Ionization_Energy_ev 12.29

PM7_Energy_Gap_ev 9.554

PM7_Global_Hardness_ev 4.777

PM7_Global_Softness_ev 0.20933640360058614

PM7_Chemical_Potential_ev -7.513

PM7_Electronigativity_ev 7.513

PM7_Back_Donation_Energy_ev -1.19425

PM7_Electrophilicity_ev 5.908014339543647

OPENEYE_Name 3-[4-(3-azaniumylpropylammonio)butylamino]-3-oxo-propanoate

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

Canonical_SMILES [NH3+]CCC[NH2+]CCCCNC(=O)CC(=O)O

InChI 1/C10H21N3O3/c11-4-3-6-12-5-1-2-7-13-9(14)8-10(15)16/h12H,1-8,11H2,(H,13,14)(H,15,16)/p+1/fC10H22N3O3/h11-13H/q+1

InChI_3D 1S/C10H21N3O3/c11-4-3-6-12-5-1-2-7-13-9(14)8-10(15)16/h12H,1-8,11H2,(H,13,14)(H,15,16)/p+2

AuxInfo 1/1/N:5,4,6,9,8,10,7,3,1,2,11,13,12,14,15,16/E:(15,16)/F:m/E:m/rA:38nCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;;s4;s5;s6;s6;s9;s1s7;s8s10;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s11;s13;/rC:;-1,-1.7321,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;3,6.9282,0;0,1.7321,0;1.5,4.3301,0;3.5,7.7942,0;2.5,6.0622,0;4,8.6603,0;-.5,.866,0;2,5.1962,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;3.067,8.0442,0;3.933,7.5442,0;2.933,5.8122,0;2.067,6.3122,0;3.567,8.9103,0;4.433,8.4103,0;-1,.866,0;1.567,5.4462,0;4.25,9.0933,0;2.433,4.9462,0;

Duplicates ChEBI195644_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195644_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195644_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195644_p7.sdf

Formula	C₁₀H₂₂N₃O₃
MW	232.3
InChIKey	PWGBYQGVYMRUIC-MFMUFLSSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	-2.0562
PSA	110.65
MR	62.982
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.07967
PM7_Total_Energy_ev	-2964.61363
PM7_Electronic_Energy_ev	-20840.59124
PM7_Dipole_Debye	11.93905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.29
PM7_LUMO_Energy_ev	-2.736
PM7_COSMO_Area_square_ang	248.14
PM7_COSMO_Volue_cubic_ang	289.77
PM7_Electron_Affinity_ev	2.736
PM7_Ionization_Energy_ev	12.29
PM7_Energy_Gap_ev	9.554
PM7_Global_Hardness_ev	4.777
PM7_Global_Softness_ev	0.20933640360058614
PM7_Chemical_Potential_ev	-7.513
PM7_Electronigativity_ev	7.513
PM7_Back_Donation_Energy_ev	-1.19425
PM7_Electrophilicity_ev	5.908014339543647
OPENEYE_Name	3-[4-(3-azaniumylpropylammonio)butylamino]-3-oxo-propanoate
SMILES	C(=O)(CC(=O)[O-])NCCCC[NH2+]CCC[NH3+]
Canonical_SMILES	[NH3+]CCC[NH2+]CCCCNC(=O)CC(=O)O
InChI	1/C10H21N3O3/c11-4-3-6-12-5-1-2-7-13-9(14)8-10(15)16/h12H,1-8,11H2,(H,13,14)(H,15,16)/p+1/fC10H22N3O3/h11-13H/q+1
InChI_3D	1S/C10H21N3O3/c11-4-3-6-12-5-1-2-7-13-9(14)8-10(15)16/h12H,1-8,11H2,(H,13,14)(H,15,16)/p+2
AuxInfo	1/1/N:5,4,6,9,8,10,7,3,1,2,11,13,12,14,15,16/E:(15,16)/F:m/E:m/rA:38nCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;;s4;s5;s6;s6;s9;s1s7;s8s10;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s11;s13;/rC:;-1,-1.7321,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;3,6.9282,0;0,1.7321,0;1.5,4.3301,0;3.5,7.7942,0;2.5,6.0622,0;4,8.6603,0;-.5,.866,0;2,5.1962,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;3.067,8.0442,0;3.933,7.5442,0;2.933,5.8122,0;2.067,6.3122,0;3.567,8.9103,0;4.433,8.4103,0;-1,.866,0;1.567,5.4462,0;4.25,9.0933,0;2.433,4.9462,0;
Duplicates	ChEBI195644_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195644_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195644_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195644_p7.sdf