CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185726_s0_t0 (100323)

Formula C₁₃H₁₅NO₅

MW 265.27

InChIKey WFBBISJLIGYSGF-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.1796

PSA 95.86

MR 68.9007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.95845

PM7_Total_Energy_ev -3461.79062

PM7_Electronic_Energy_ev -20743.9206

PM7_Dipole_Debye 3.13713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 300.06

PM7_COSMO_Volue_cubic_ang 312.14

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 2.8782382817243475

OPENEYE_Name methyl (2~{S})-2-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate

SMILES c1cc(c(cc1C=CC(=O)NC(C(=O)OC)C)O)O

Canonical_SMILES COC(=O)[C@@H](NC(=O)/C=C/c1ccc(c(c1)O)O)C

InChI 1/C13H15NO5/c1-8(13(18)19-2)14-12(17)6-4-9-3-5-10(15)11(16)7-9/h3-8,15-16H,1-2H3,(H,14,17)/f/h14H

InChI_3D 1S/C13H15NO5/c1-8(13(18)19-2)14-12(17)6-4-9-3-5-10(15)11(16)7-9/h3-8,15-16H,1-2H3,(H,14,17)/b6-4+/t8-/m0/s1

AuxInfo 1/1/N:11,12,1,7,2,8,3,13,4,5,6,9,10,14,17,18,15,16,19/F:m/rA:34cCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;s10s11;s9s13;d9;d10;s5;s6;s10s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.8274,-2.3728,0;5.194,-2.0088,0;3.8249,-4.1049,0;4.3287,-1.5075,0;3.4634,-1.0063,0;4.3316,.4925,0;2.8274,-2.3714,0;-1.735,2.0001,0;0,3.0104,0;4.3262,-3.2396,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.4446,-1.5761,0;5.6266,-2.2594,0;4.9434,-2.4414,0;4.2576,-4.3555,0;3.3923,-3.8542,0;3.5743,-4.5375,0;4.5793,-1.0749,0;3.03,-1.2556,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI185726_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185726_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185726_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185726_s0_t0.sdf

Formula	C₁₃H₁₅NO₅
MW	265.27
InChIKey	WFBBISJLIGYSGF-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.1796
PSA	95.86
MR	68.9007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.95845
PM7_Total_Energy_ev	-3461.79062
PM7_Electronic_Energy_ev	-20743.9206
PM7_Dipole_Debye	3.13713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	300.06
PM7_COSMO_Volue_cubic_ang	312.14
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	2.8782382817243475
OPENEYE_Name	methyl (2~{S})-2-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate
SMILES	c1cc(c(cc1C=CC(=O)NC(C(=O)OC)C)O)O
Canonical_SMILES	COC(=O)[C@@H](NC(=O)/C=C/c1ccc(c(c1)O)O)C
InChI	1/C13H15NO5/c1-8(13(18)19-2)14-12(17)6-4-9-3-5-10(15)11(16)7-9/h3-8,15-16H,1-2H3,(H,14,17)/f/h14H
InChI_3D	1S/C13H15NO5/c1-8(13(18)19-2)14-12(17)6-4-9-3-5-10(15)11(16)7-9/h3-8,15-16H,1-2H3,(H,14,17)/b6-4+/t8-/m0/s1
AuxInfo	1/1/N:11,12,1,7,2,8,3,13,4,5,6,9,10,14,17,18,15,16,19/F:m/rA:34cCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;s10s11;s9s13;d9;d10;s5;s6;s10s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.8274,-2.3728,0;5.194,-2.0088,0;3.8249,-4.1049,0;4.3287,-1.5075,0;3.4634,-1.0063,0;4.3316,.4925,0;2.8274,-2.3714,0;-1.735,2.0001,0;0,3.0104,0;4.3262,-3.2396,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.4446,-1.5761,0;5.6266,-2.2594,0;4.9434,-2.4414,0;4.2576,-4.3555,0;3.3923,-3.8542,0;3.5743,-4.5375,0;4.5793,-1.0749,0;3.03,-1.2556,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI185726_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185726_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185726_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185726_s0_t0.sdf