CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195638_p0 (108659)

Formula C₁₂H₂₃N₃O₄

MW 273.33

InChIKey KHTVSHSVRTZPDT-VDTRFGQNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 0.646

PSA 107.53

MR 70.3749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.25973

PM7_Total_Energy_ev -3525.89491

PM7_Electronic_Energy_ev -22961.658

PM7_Dipole_Debye 4.95428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev 0.359

PM7_COSMO_Area_square_ang 328.08

PM7_COSMO_Volue_cubic_ang 354.37

PM7_Electron_Affinity_ev -0.359

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 2.0216122729193073

OPENEYE_Name 3-[4-(3-acetamidopropylamino)butylamino]-3-oxo-propanoic acid

SMILES C(=O)(C)NCCCNCCCCNC(=O)CC(=O)O

Canonical_SMILES CC(=O)NCCCNCCCCNC(=O)CC(=O)O

InChI 1/C12H23N3O4/c1-10(16)14-8-4-6-13-5-2-3-7-15-11(17)9-12(18)19/h13H,2-9H2,1H3,(H,14,16)(H,15,17)(H,18,19)/f/h14-15,18H

InChI_3D 1S/C12H23N3O4/c1-10(16)14-8-4-6-13-5-2-3-7-15-11(17)9-12(18)19/h13H,2-9H2,1H3,(H,14,16)(H,15,17)(H,18,19)

AuxInfo 1/1/N:4,7,6,8,10,12,9,11,5,1,2,3,15,13,14,16,17,18,19/E:(18,19)/F:4,7,6,8,10,12,9,11,5,1,2,3,15,13,14,16,17,19,18/rA:42nCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;;s6;s7;s8;s8;s1s11;s2s9;s10s12;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;/rC:;7,5.1962,0;9,5.1962,0;-.5,-.866,0;8,5.1962,0;4.5,4.3301,0;3.5,4.3301,0;.5,2.5981,0;5.5,4.3301,0;2.5,4.3301,0;0,1.7321,0;1,3.4641,0;-.5,.866,0;6.5,4.3301,0;1.5,4.3301,0;1,0,0;6.5,6.0622,0;9.5,4.3301,0;9.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;8,5.6962,0;8,4.6962,0;4.5,4.8301,0;4.5,3.8301,0;3.5,3.8301,0;3.5,4.8301,0;.067,2.8481,0;.933,2.3481,0;5.5,4.8301,0;5.5,3.8301,0;2.5,3.8301,0;2.5,4.8301,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-1,.866,0;6.75,3.8971,0;1.25,4.7631,0;10,6.0622,0;

Duplicates ChEBI195638_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195638_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195638_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195638_p0.sdf

Formula	C₁₂H₂₃N₃O₄
MW	273.33
InChIKey	KHTVSHSVRTZPDT-VDTRFGQNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	0.646
PSA	107.53
MR	70.3749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.25973
PM7_Total_Energy_ev	-3525.89491
PM7_Electronic_Energy_ev	-22961.658
PM7_Dipole_Debye	4.95428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	0.359
PM7_COSMO_Area_square_ang	328.08
PM7_COSMO_Volue_cubic_ang	354.37
PM7_Electron_Affinity_ev	-0.359
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	2.0216122729193073
OPENEYE_Name	3-[4-(3-acetamidopropylamino)butylamino]-3-oxo-propanoic acid
SMILES	C(=O)(C)NCCCNCCCCNC(=O)CC(=O)O
Canonical_SMILES	CC(=O)NCCCNCCCCNC(=O)CC(=O)O
InChI	1/C12H23N3O4/c1-10(16)14-8-4-6-13-5-2-3-7-15-11(17)9-12(18)19/h13H,2-9H2,1H3,(H,14,16)(H,15,17)(H,18,19)/f/h14-15,18H
InChI_3D	1S/C12H23N3O4/c1-10(16)14-8-4-6-13-5-2-3-7-15-11(17)9-12(18)19/h13H,2-9H2,1H3,(H,14,16)(H,15,17)(H,18,19)
AuxInfo	1/1/N:4,7,6,8,10,12,9,11,5,1,2,3,15,13,14,16,17,18,19/E:(18,19)/F:4,7,6,8,10,12,9,11,5,1,2,3,15,13,14,16,17,19,18/rA:42nCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;;s6;s7;s8;s8;s1s11;s2s9;s10s12;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;/rC:;7,5.1962,0;9,5.1962,0;-.5,-.866,0;8,5.1962,0;4.5,4.3301,0;3.5,4.3301,0;.5,2.5981,0;5.5,4.3301,0;2.5,4.3301,0;0,1.7321,0;1,3.4641,0;-.5,.866,0;6.5,4.3301,0;1.5,4.3301,0;1,0,0;6.5,6.0622,0;9.5,4.3301,0;9.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;8,5.6962,0;8,4.6962,0;4.5,4.8301,0;4.5,3.8301,0;3.5,3.8301,0;3.5,4.8301,0;.067,2.8481,0;.933,2.3481,0;5.5,4.8301,0;5.5,3.8301,0;2.5,3.8301,0;2.5,4.8301,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-1,.866,0;6.75,3.8971,0;1.25,4.7631,0;10,6.0622,0;
Duplicates	ChEBI195638_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195638_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195638_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195638_p0.sdf