CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195639_p0 (108661)

Formula C₁₂H₂₃N₃O₄

MW 273.33

InChIKey MWFOTFFBJPALKQ-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 -200.3591

PM7_Total_Energy_ev -3525.95656

PM7_Electronic_Energy_ev -22772.7955

PM7_Dipole_Debye 2.31351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev 0.111

PM7_COSMO_Area_square_ang 332.34

PM7_COSMO_Volue_cubic_ang 347.65

PM7_Electron_Affinity_ev -0.111

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 9.172

PM7_Global_Hardness_ev 4.586

PM7_Global_Softness_ev 0.21805494984736154

PM7_Chemical_Potential_ev -4.475

PM7_Electronigativity_ev 4.475

PM7_Back_Donation_Energy_ev -1.1465

PM7_Electrophilicity_ev 2.1833433275185348

OPENEYE_Name 3-[3-(4-acetamidobutylamino)propylamino]-3-oxo-propanoic acid

SMILES C(=O)(C)NCCCCNCCCNC(=O)CC(=O)O

Canonical_SMILES CC(=O)NCCCCNCCCNC(=O)CC(=O)O

InChI 1/C12H23N3O4/c1-10(16)14-7-3-2-5-13-6-4-8-15-11(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)14-7-3-2-5-13-6-4-8-15-11(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;s1s9;s2s11;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:;-1,8.6603,0;-2,10.3923,0;-.5,-.866,0;-1.5,9.5263,0;.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;-.5,.866,0;0,8.6603,0;2,5.1962,0;1,0,0;-1.5,7.7942,0;-1.5,11.2583,0;-3,10.3923,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.933,9.2763,0;-1.067,9.7763,0;.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;-1,.866,0;.25,9.0933,0;2.5,5.1962,0;-3.25,10.8253,0;

Duplicates ChEBI195639_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195639_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195639_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195639_p0.sdf

Formula	C₁₂H₂₃N₃O₄
MW	273.33
InChIKey	MWFOTFFBJPALKQ-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	-200.3591
PM7_Total_Energy_ev	-3525.95656
PM7_Electronic_Energy_ev	-22772.7955
PM7_Dipole_Debye	2.31351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	0.111
PM7_COSMO_Area_square_ang	332.34
PM7_COSMO_Volue_cubic_ang	347.65
PM7_Electron_Affinity_ev	-0.111
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	9.172
PM7_Global_Hardness_ev	4.586
PM7_Global_Softness_ev	0.21805494984736154
PM7_Chemical_Potential_ev	-4.475
PM7_Electronigativity_ev	4.475
PM7_Back_Donation_Energy_ev	-1.1465
PM7_Electrophilicity_ev	2.1833433275185348
OPENEYE_Name	3-[3-(4-acetamidobutylamino)propylamino]-3-oxo-propanoic acid
SMILES	C(=O)(C)NCCCCNCCCNC(=O)CC(=O)O
Canonical_SMILES	CC(=O)NCCCCNCCCNC(=O)CC(=O)O
InChI	1/C12H23N3O4/c1-10(16)14-7-3-2-5-13-6-4-8-15-11(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)14-7-3-2-5-13-6-4-8-15-11(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;s1s9;s2s11;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:;-1,8.6603,0;-2,10.3923,0;-.5,-.866,0;-1.5,9.5263,0;.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;-.5,.866,0;0,8.6603,0;2,5.1962,0;1,0,0;-1.5,7.7942,0;-1.5,11.2583,0;-3,10.3923,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.933,9.2763,0;-1.067,9.7763,0;.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;-1,.866,0;.25,9.0933,0;2.5,5.1962,0;-3.25,10.8253,0;
Duplicates	ChEBI195639_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195639_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195639_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195639_p0.sdf