CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195638_p7 (108660)

Formula C₁₂H₂₃N₃O₄

MW 273.33

InChIKey KHTVSHSVRTZPDT-GAKSAGRZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 42

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 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP -0.7711

PSA 112.11

MR 71.6326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.09578

PM7_Total_Energy_ev -3525.48188

PM7_Electronic_Energy_ev -25672.88164

PM7_Dipole_Debye 11.01897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev 0.687

PM7_COSMO_Area_square_ang 289.51

PM7_COSMO_Volue_cubic_ang 340.52

PM7_Electron_Affinity_ev -0.687

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 9.977

PM7_Global_Hardness_ev 4.9885

PM7_Global_Softness_ev 0.20046106043900971

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -1.247125

PM7_Electrophilicity_ev 1.8545557031171696

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

SMILES C(=O)(C)NCCC[NH2+]CCCCNC(=O)CC(=O)[O-]

Canonical_SMILES CC(=O)NCCC[NH2+]CCCCNC(=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/h13-15H

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)/p+1

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:m/E:m/rA:42nCCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:;3.5,9.5263,0;4.5,11.2583,0;-.5,-.866,0;4,10.3923,0;3,6.9282,0;2.5,6.0622,0;.5,2.5981,0;3.5,7.7942,0;2,5.1962,0;0,1.7321,0;1,3.4641,0;-.5,.866,0;4,8.6603,0;1.5,4.3301,0;1,0,0;2.5,9.5263,0;5.5,11.2583,0;4,12.1244,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.567,10.6423,0;4.433,10.1423,0;2.567,7.1782,0;3.433,6.6782,0;2.933,5.8122,0;2.067,6.3122,0;.067,2.8481,0;.933,2.3481,0;3.067,8.0442,0;3.933,7.5442,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-1,.866,0;4.5,8.6603,0;1.933,4.0801,0;1.067,4.5801,0;

Duplicates ChEBI195638_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195638_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195638_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195638_p7.sdf

Formula	C₁₂H₂₃N₃O₄
MW	273.33
InChIKey	KHTVSHSVRTZPDT-GAKSAGRZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	42
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	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	-0.7711
PSA	112.11
MR	71.6326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.09578
PM7_Total_Energy_ev	-3525.48188
PM7_Electronic_Energy_ev	-25672.88164
PM7_Dipole_Debye	11.01897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	0.687
PM7_COSMO_Area_square_ang	289.51
PM7_COSMO_Volue_cubic_ang	340.52
PM7_Electron_Affinity_ev	-0.687
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	9.977
PM7_Global_Hardness_ev	4.9885
PM7_Global_Softness_ev	0.20046106043900971
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-1.247125
PM7_Electrophilicity_ev	1.8545557031171696
OPENEYE_Name	3-[4-(3-acetamidopropylammonio)butylamino]-3-oxo-propanoate
SMILES	C(=O)(C)NCCC[NH2+]CCCCNC(=O)CC(=O)[O-]
Canonical_SMILES	CC(=O)NCCC[NH2+]CCCCNC(=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/h13-15H
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)/p+1
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:m/E:m/rA:42nCCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:;3.5,9.5263,0;4.5,11.2583,0;-.5,-.866,0;4,10.3923,0;3,6.9282,0;2.5,6.0622,0;.5,2.5981,0;3.5,7.7942,0;2,5.1962,0;0,1.7321,0;1,3.4641,0;-.5,.866,0;4,8.6603,0;1.5,4.3301,0;1,0,0;2.5,9.5263,0;5.5,11.2583,0;4,12.1244,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.567,10.6423,0;4.433,10.1423,0;2.567,7.1782,0;3.433,6.6782,0;2.933,5.8122,0;2.067,6.3122,0;.067,2.8481,0;.933,2.3481,0;3.067,8.0442,0;3.933,7.5442,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-1,.866,0;4.5,8.6603,0;1.933,4.0801,0;1.067,4.5801,0;
Duplicates	ChEBI195638_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195638_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195638_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195638_p7.sdf