CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195435 (108517)

Formula C₁₃H₁₇NO₅

MW 267.28

InChIKey MIHYPQCFVORQIK-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.4278

PSA 84.86

MR 68.6235

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.15453

PM7_Total_Energy_ev -3489.49385

PM7_Electronic_Energy_ev -23364.26772

PM7_Dipole_Debye 1.72719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 284.91

PM7_COSMO_Volue_cubic_ang 325.56

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 9.014

PM7_Global_Hardness_ev 4.507

PM7_Global_Softness_ev 0.2218770800976259

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -1.12675

PM7_Electrophilicity_ev 2.3331923674284445

OPENEYE_Name 3-[(2-isopropoxyphenoxy)carbonylamino]propanoic acid

SMILES c1ccc(c(c1)OC(=O)NCCC(=O)O)OC(C)C

Canonical_SMILES OC(=O)CCNC(=O)Oc1ccccc1OC(C)C

InChI 1/C13H17NO5/c1-9(2)18-10-5-3-4-6-11(10)19-13(17)14-8-7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)/f/h14-15H

InChI_3D 1S/C13H17NO5/c1-9(2)18-10-5-3-4-6-11(10)19-13(17)14-8-7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)

AuxInfo 1/1/N:9,10,2,1,4,3,11,12,13,6,5,7,8,14,15,17,16,19,18/E:(1,2)(15,16)/F:9,10,2,1,4,3,11,12,13,6,5,7,8,14,17,15,16,19,18/E:(1,2)/rA:36nCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s11;s9s10;s8s12;d7;d8;s7;s5s8;s6s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2649,6.8707,0;2.3886,3.3732,0;-1.366,3.3944,0;-.366,5.1264,0;3.262,5.8707,0;3.259,4.8707,0;-.866,4.2604,0;3.2561,3.8707,0;4.1324,7.3681,0;1.524,3.8758,0;2.4004,7.3732,0;2.3856,2.3732,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;3.762,5.8692,0;2.762,5.8721,0;3.759,4.8692,0;2.759,4.8721,0;-1.299,4.5104,0;3.6883,3.6194,0;2.4018,7.8732,0;

Duplicates ChEBI195435

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195435.sdf

Formula	C₁₃H₁₇NO₅
MW	267.28
InChIKey	MIHYPQCFVORQIK-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.4278
PSA	84.86
MR	68.6235
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.15453
PM7_Total_Energy_ev	-3489.49385
PM7_Electronic_Energy_ev	-23364.26772
PM7_Dipole_Debye	1.72719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	284.91
PM7_COSMO_Volue_cubic_ang	325.56
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	9.014
PM7_Global_Hardness_ev	4.507
PM7_Global_Softness_ev	0.2218770800976259
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-1.12675
PM7_Electrophilicity_ev	2.3331923674284445
OPENEYE_Name	3-[(2-isopropoxyphenoxy)carbonylamino]propanoic acid
SMILES	c1ccc(c(c1)OC(=O)NCCC(=O)O)OC(C)C
Canonical_SMILES	OC(=O)CCNC(=O)Oc1ccccc1OC(C)C
InChI	1/C13H17NO5/c1-9(2)18-10-5-3-4-6-11(10)19-13(17)14-8-7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)/f/h14-15H
InChI_3D	1S/C13H17NO5/c1-9(2)18-10-5-3-4-6-11(10)19-13(17)14-8-7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)
AuxInfo	1/1/N:9,10,2,1,4,3,11,12,13,6,5,7,8,14,15,17,16,19,18/E:(1,2)(15,16)/F:9,10,2,1,4,3,11,12,13,6,5,7,8,14,17,15,16,19,18/E:(1,2)/rA:36nCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s11;s9s10;s8s12;d7;d8;s7;s5s8;s6s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2649,6.8707,0;2.3886,3.3732,0;-1.366,3.3944,0;-.366,5.1264,0;3.262,5.8707,0;3.259,4.8707,0;-.866,4.2604,0;3.2561,3.8707,0;4.1324,7.3681,0;1.524,3.8758,0;2.4004,7.3732,0;2.3856,2.3732,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;3.762,5.8692,0;2.762,5.8721,0;3.759,4.8692,0;2.759,4.8721,0;-1.299,4.5104,0;3.6883,3.6194,0;2.4018,7.8732,0;
Duplicates	ChEBI195435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195435.sdf