CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185726_s0_t1 (100324)

Formula C₁₃H₁₅NO₅

MW 265.27

InChIKey XQKXFUVAPDQJEV-UHFFFAOYNA-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 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 1.1909

PSA 96.19

MR 69.466

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.1673

PM7_Total_Energy_ev -3461.54951

PM7_Electronic_Energy_ev -20878.47874

PM7_Dipole_Debye 2.21237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 299.59

PM7_COSMO_Volue_cubic_ang 313.32

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 3.233733170134639

OPENEYE_Name methyl (2~{E})-2-[3-(3,4-dihydroxyphenyl)propanoylimino]propanoate

SMILES c1cc(c(cc1CCC(=O)N=C(C(=O)OC)C)O)O

Canonical_SMILES COC(=O)/C(=N/C(=O)CCc1ccc(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/h3,5,7,15-16H,4,6H2,1-2H3

InChI_3D 1S/C13H15NO5/c1-8(13(18)19-2)14-12(17)6-4-9-3-5-10(15)11(16)7-9/h3,5,7,15-16H,4,6H2,1-2H3/b14-8+

AuxInfo 1/0/N:11,12,1,7,2,8,3,13,4,5,6,9,10,14,17,18,15,16,19/rA:34nCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;;;s10s11;s9w13;d9;d10;s5;s6;s10s12;s1;s2;s3;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;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;2.5981,-.505,0;3.4634,-1.0063,0;4.3258,-3.5075,0;5.194,-2.0088,0;3.4576,-5.0063,0;4.3272,-2.5075,0;3.4619,-2.0063,0;4.3301,-.5075,0;5.1911,-4.0088,0;-1.735,2.0001,0;0,3.0104,0;3.459,-4.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;5.4434,-2.4422,0;4.9446,-1.5754,0;5.6274,-1.7594,0;2.9576,-5.0055,0;3.9576,-5.007,0;3.4569,-5.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI185726_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185726_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185726_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185726_s0_t1.sdf

Formula	C₁₃H₁₅NO₅
MW	265.27
InChIKey	XQKXFUVAPDQJEV-UHFFFAOYNA-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	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	1.1909
PSA	96.19
MR	69.466
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.1673
PM7_Total_Energy_ev	-3461.54951
PM7_Electronic_Energy_ev	-20878.47874
PM7_Dipole_Debye	2.21237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	299.59
PM7_COSMO_Volue_cubic_ang	313.32
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	3.233733170134639
OPENEYE_Name	methyl (2~{E})-2-[3-(3,4-dihydroxyphenyl)propanoylimino]propanoate
SMILES	c1cc(c(cc1CCC(=O)N=C(C(=O)OC)C)O)O
Canonical_SMILES	COC(=O)/C(=N/C(=O)CCc1ccc(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/h3,5,7,15-16H,4,6H2,1-2H3
InChI_3D	1S/C13H15NO5/c1-8(13(18)19-2)14-12(17)6-4-9-3-5-10(15)11(16)7-9/h3,5,7,15-16H,4,6H2,1-2H3/b14-8+
AuxInfo	1/0/N:11,12,1,7,2,8,3,13,4,5,6,9,10,14,17,18,15,16,19/rA:34nCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;;;s10s11;s9w13;d9;d10;s5;s6;s10s12;s1;s2;s3;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;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;2.5981,-.505,0;3.4634,-1.0063,0;4.3258,-3.5075,0;5.194,-2.0088,0;3.4576,-5.0063,0;4.3272,-2.5075,0;3.4619,-2.0063,0;4.3301,-.5075,0;5.1911,-4.0088,0;-1.735,2.0001,0;0,3.0104,0;3.459,-4.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;5.4434,-2.4422,0;4.9446,-1.5754,0;5.6274,-1.7594,0;2.9576,-5.0055,0;3.9576,-5.007,0;3.4569,-5.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI185726_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185726_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185726_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185726_s0_t1.sdf