CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195642_p0 (108667)

Formula C₁₁H₂₃N₃O₃

MW 245.32

InChIKey ACLPELUZTDJWHU-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.22

logP 1.1681

PSA 104.45

MR 65.2736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.78284

PM7_Total_Energy_ev -3107.43011

PM7_Electronic_Energy_ev -19169.06733

PM7_Dipole_Debye 3.37285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev 0.683

PM7_COSMO_Area_square_ang 315.47

PM7_COSMO_Volue_cubic_ang 323.13

PM7_Electron_Affinity_ev -0.683

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 9.929

PM7_Global_Hardness_ev 4.9645

PM7_Global_Softness_ev 0.2014301540940679

PM7_Chemical_Potential_ev -4.2815

PM7_Electronigativity_ev 4.2815

PM7_Back_Donation_Energy_ev -1.241125

PM7_Electrophilicity_ev 1.8462324755765938

OPENEYE_Name 4-[4-(3-aminopropylamino)butylamino]-4-oxo-butanoic acid

SMILES C(=O)(CCC(=O)O)NCCCCNCCCN

Canonical_SMILES NCCCNCCCCNC(=O)CCC(=O)O

InChI 1/C11H23N3O3/c12-6-3-8-13-7-1-2-9-14-10(15)4-5-11(16)17/h13H,1-9,12H2,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C11H23N3O3/c12-6-3-8-13-7-1-2-9-14-10(15)4-5-11(16)17/h13H,1-9,12H2,(H,14,15)(H,16,17)

AuxInfo 1/1/N:6,5,7,3,4,10,9,11,8,1,2,12,14,13,15,16,17/E:(16,17)/F:6,5,7,3,4,10,9,11,8,1,2,12,14,13,15,17,16/rA:40nCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;;s5;s6;s7;s7;s10;s1s8;s9s11;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;1,3.4641,0;1,6.9282,0;0,1.7321,0;1.5,4.3301,0;.5,7.7942,0;1.5,6.0622,0;0,8.6603,0;-.5,.866,0;2,5.1962,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;1.433,7.1782,0;.567,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;.067,7.5442,0;.933,8.0442,0;1.933,6.3122,0;1.067,5.8122,0;-.5,8.6603,0;.25,9.0933,0;-1,.866,0;2.5,5.1962,0;-1.25,-3.8971,0;

Duplicates ChEBI195642_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195642_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195642_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195642_p0.sdf

Formula	C₁₁H₂₃N₃O₃
MW	245.32
InChIKey	ACLPELUZTDJWHU-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.22
logP	1.1681
PSA	104.45
MR	65.2736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.78284
PM7_Total_Energy_ev	-3107.43011
PM7_Electronic_Energy_ev	-19169.06733
PM7_Dipole_Debye	3.37285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	0.683
PM7_COSMO_Area_square_ang	315.47
PM7_COSMO_Volue_cubic_ang	323.13
PM7_Electron_Affinity_ev	-0.683
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	9.929
PM7_Global_Hardness_ev	4.9645
PM7_Global_Softness_ev	0.2014301540940679
PM7_Chemical_Potential_ev	-4.2815
PM7_Electronigativity_ev	4.2815
PM7_Back_Donation_Energy_ev	-1.241125
PM7_Electrophilicity_ev	1.8462324755765938
OPENEYE_Name	4-[4-(3-aminopropylamino)butylamino]-4-oxo-butanoic acid
SMILES	C(=O)(CCC(=O)O)NCCCCNCCCN
Canonical_SMILES	NCCCNCCCCNC(=O)CCC(=O)O
InChI	1/C11H23N3O3/c12-6-3-8-13-7-1-2-9-14-10(15)4-5-11(16)17/h13H,1-9,12H2,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C11H23N3O3/c12-6-3-8-13-7-1-2-9-14-10(15)4-5-11(16)17/h13H,1-9,12H2,(H,14,15)(H,16,17)
AuxInfo	1/1/N:6,5,7,3,4,10,9,11,8,1,2,12,14,13,15,16,17/E:(16,17)/F:6,5,7,3,4,10,9,11,8,1,2,12,14,13,15,17,16/rA:40nCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;;s5;s6;s7;s7;s10;s1s8;s9s11;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;1,3.4641,0;1,6.9282,0;0,1.7321,0;1.5,4.3301,0;.5,7.7942,0;1.5,6.0622,0;0,8.6603,0;-.5,.866,0;2,5.1962,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;1.433,7.1782,0;.567,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;.067,7.5442,0;.933,8.0442,0;1.933,6.3122,0;1.067,5.8122,0;-.5,8.6603,0;.25,9.0933,0;-1,.866,0;2.5,5.1962,0;-1.25,-3.8971,0;
Duplicates	ChEBI195642_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195642_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195642_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195642_p0.sdf