CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190064 (104162)

Formula C₁₅H₁₉N₃O₄

MW 305.33

InChIKey KXHGNCHQKIBXJO-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 1.1609

PSA 86.35

MR 80.9898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.86697

PM7_Total_Energy_ev -3837.94772

PM7_Electronic_Energy_ev -27936.56805

PM7_Dipole_Debye 2.91047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 325.5

PM7_COSMO_Volue_cubic_ang 365.62

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -4.361

PM7_Electronigativity_ev 4.361

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 2.109396739130435

OPENEYE_Name 3-[3-ethyl-5-oxo-4-(2-phenoxyethyl)-1,2,4-triazol-1-yl]propanoic acid

SMILES c1ccc(cc1)OCCn2c(nn(c2=O)CCC(=O)O)CC

Canonical_SMILES CCc1nn(c(=O)n1CCOc1ccccc1)CCC(=O)O

InChI 1/C15H19N3O4/c1-2-13-16-18(9-8-14(19)20)15(21)17(13)10-11-22-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H19N3O4/c1-2-13-16-18(9-8-14(19)20)15(21)17(13)10-11-22-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,19,20)

AuxInfo 1/1/N:10,11,1,2,3,4,5,12,13,14,15,6,7,9,8,16,17,18,20,21,19,22/E:(4,5)(6,7)(19,20)/F:10,11,1,2,3,4,5,12,13,14,15,6,7,9,8,16,17,18,21,20,19,22/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7s10;s9;s12;;s14;d7;s7s8s14;s8s13s16;d8;d9;s9;s6s15;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s21;/rC:-5.7615,-2.1061,0;-5.175,-1.2962,0;-5.3586,-3.0214,0;-4.1755,-1.4025,0;-4.3591,-3.1278,0;-3.7624,-2.3189,0;;-1.308,.9518,0;-.5053,4.5426,0;1.1736,-1.6195,0;.5868,-.8097,0;-.5038,3.5426,0;-.5022,2.5426,0;-1.5903,-.8082,0;-2.1792,-1.6165,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2592,1.2604,0;.36,5.0439,0;-1.3721,5.0413,0;-2.768,-2.4247,0;-6.2587,-2.0532,0;-5.3784,-.8394,0;-5.6536,-3.4251,0;-3.8822,-.9976,0;-4.1577,-3.5854,0;1.5785,-1.326,0;.7688,-1.9129,0;1.467,-2.0243,0;.9917,-.5163,0;.1819,-1.1031,0;-.0038,3.5434,0;-1.0038,3.5418,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-1.3728,5.5413,0;

Duplicates ChEBI190064

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190064.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190064.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190064.sdf

Formula	C₁₅H₁₉N₃O₄
MW	305.33
InChIKey	KXHGNCHQKIBXJO-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	1.1609
PSA	86.35
MR	80.9898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.86697
PM7_Total_Energy_ev	-3837.94772
PM7_Electronic_Energy_ev	-27936.56805
PM7_Dipole_Debye	2.91047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	325.5
PM7_COSMO_Volue_cubic_ang	365.62
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-4.361
PM7_Electronigativity_ev	4.361
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	2.109396739130435
OPENEYE_Name	3-[3-ethyl-5-oxo-4-(2-phenoxyethyl)-1,2,4-triazol-1-yl]propanoic acid
SMILES	c1ccc(cc1)OCCn2c(nn(c2=O)CCC(=O)O)CC
Canonical_SMILES	CCc1nn(c(=O)n1CCOc1ccccc1)CCC(=O)O
InChI	1/C15H19N3O4/c1-2-13-16-18(9-8-14(19)20)15(21)17(13)10-11-22-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H19N3O4/c1-2-13-16-18(9-8-14(19)20)15(21)17(13)10-11-22-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,19,20)
AuxInfo	1/1/N:10,11,1,2,3,4,5,12,13,14,15,6,7,9,8,16,17,18,20,21,19,22/E:(4,5)(6,7)(19,20)/F:10,11,1,2,3,4,5,12,13,14,15,6,7,9,8,16,17,18,21,20,19,22/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7s10;s9;s12;;s14;d7;s7s8s14;s8s13s16;d8;d9;s9;s6s15;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s21;/rC:-5.7615,-2.1061,0;-5.175,-1.2962,0;-5.3586,-3.0214,0;-4.1755,-1.4025,0;-4.3591,-3.1278,0;-3.7624,-2.3189,0;;-1.308,.9518,0;-.5053,4.5426,0;1.1736,-1.6195,0;.5868,-.8097,0;-.5038,3.5426,0;-.5022,2.5426,0;-1.5903,-.8082,0;-2.1792,-1.6165,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2592,1.2604,0;.36,5.0439,0;-1.3721,5.0413,0;-2.768,-2.4247,0;-6.2587,-2.0532,0;-5.3784,-.8394,0;-5.6536,-3.4251,0;-3.8822,-.9976,0;-4.1577,-3.5854,0;1.5785,-1.326,0;.7688,-1.9129,0;1.467,-2.0243,0;.9917,-.5163,0;.1819,-1.1031,0;-.0038,3.5434,0;-1.0038,3.5418,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-1.3728,5.5413,0;
Duplicates	ChEBI190064
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190064.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190064.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190064.sdf