CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195432 (108514)

Formula C₁₄H₁₇NO₅

MW 279.29

InChIKey GMBLQOVJCJHRLE-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

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 1.46

logP 2.3541

PSA 84.86

MR 71.5135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.82426

PM7_Total_Energy_ev -3612.50435

PM7_Electronic_Energy_ev -24768.75038

PM7_Dipole_Debye 1.97357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 291.6

PM7_COSMO_Volue_cubic_ang 331.33

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -4.468

PM7_Electronigativity_ev 4.468

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 2.2562188065099456

OPENEYE_Name 3-[(2,2-dimethyl-3~{H}-benzofuran-7-yl)oxycarbonylamino]propanoic acid

SMILES c1cc2c(c(c1)OC(=O)NCCC(=O)O)OC(C2)(C)C

Canonical_SMILES O=C(Oc1cccc2c1OC(C2)(C)C)NCCC(=O)O

InChI 1/C14H17NO5/c1-14(2)8-9-4-3-5-10(12(9)20-14)19-13(18)15-7-6-11(16)17/h3-5H,6-8H2,1-2H3,(H,15,18)(H,16,17)/f/h15-16H

InChI_3D 1S/C14H17NO5/c1-14(2)8-9-4-3-5-10(12(9)20-14)19-13(18)15-7-6-11(16)17/h3-5H,6-8H2,1-2H3,(H,15,18)(H,16,17)

AuxInfo 1/1/N:11,12,1,2,3,13,14,9,4,6,7,5,8,10,15,16,19,17,20,18/E:(1,2)(16,17)/F:11,12,1,2,3,13,14,9,4,6,7,5,8,10,15,19,16,17,20,18/E:(1,2)/rA:37nCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s4;s9;s10;s10;s7;s13;s8s14;d7;d8;s5s10;s7;s6s8;s1;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s19;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;-2.5961,5.5138,0;.002,3.0138,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;-1.7301,5.0138,0;-.8641,4.5138,0;.002,4.0138,0;-2.5961,6.5138,0;-.8641,2.5138,0;2.6938,1.3169,0;-3.4621,5.0138,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;4.9209,-.297,0;4.2518,-1.0402,0;4.9579,-1.0032,0;-1.4801,5.4468,0;-1.9801,4.5808,0;-.6141,4.9468,0;-1.1141,4.0808,0;.435,4.2638,0;-3.8951,5.2638,0;

Duplicates ChEBI195432

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195432.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195432.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195432.sdf

Formula	C₁₄H₁₇NO₅
MW	279.29
InChIKey	GMBLQOVJCJHRLE-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
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	1.46
logP	2.3541
PSA	84.86
MR	71.5135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.82426
PM7_Total_Energy_ev	-3612.50435
PM7_Electronic_Energy_ev	-24768.75038
PM7_Dipole_Debye	1.97357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	291.6
PM7_COSMO_Volue_cubic_ang	331.33
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-4.468
PM7_Electronigativity_ev	4.468
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	2.2562188065099456
OPENEYE_Name	3-[(2,2-dimethyl-3~{H}-benzofuran-7-yl)oxycarbonylamino]propanoic acid
SMILES	c1cc2c(c(c1)OC(=O)NCCC(=O)O)OC(C2)(C)C
Canonical_SMILES	O=C(Oc1cccc2c1OC(C2)(C)C)NCCC(=O)O
InChI	1/C14H17NO5/c1-14(2)8-9-4-3-5-10(12(9)20-14)19-13(18)15-7-6-11(16)17/h3-5H,6-8H2,1-2H3,(H,15,18)(H,16,17)/f/h15-16H
InChI_3D	1S/C14H17NO5/c1-14(2)8-9-4-3-5-10(12(9)20-14)19-13(18)15-7-6-11(16)17/h3-5H,6-8H2,1-2H3,(H,15,18)(H,16,17)
AuxInfo	1/1/N:11,12,1,2,3,13,14,9,4,6,7,5,8,10,15,16,19,17,20,18/E:(1,2)(16,17)/F:11,12,1,2,3,13,14,9,4,6,7,5,8,10,15,19,16,17,20,18/E:(1,2)/rA:37nCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s4;s9;s10;s10;s7;s13;s8s14;d7;d8;s5s10;s7;s6s8;s1;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s19;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;-2.5961,5.5138,0;.002,3.0138,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;-1.7301,5.0138,0;-.8641,4.5138,0;.002,4.0138,0;-2.5961,6.5138,0;-.8641,2.5138,0;2.6938,1.3169,0;-3.4621,5.0138,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;4.9209,-.297,0;4.2518,-1.0402,0;4.9579,-1.0032,0;-1.4801,5.4468,0;-1.9801,4.5808,0;-.6141,4.9468,0;-1.1141,4.0808,0;.435,4.2638,0;-3.8951,5.2638,0;
Duplicates	ChEBI195432
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195432.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195432.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195432.sdf