CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190754 (104648)

Formula C₁₅H₁₅NO₃

MW 257.29

InChIKey ATVBRGIKCZGPSC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.465

PSA 73.05

MR 75.263

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.70707

PM7_Total_Energy_ev -3116.07269

PM7_Electronic_Energy_ev -20053.93094

PM7_Dipole_Debye 4.3577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 283.43

PM7_COSMO_Volue_cubic_ang 317.26

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 2.576928149958279

OPENEYE_Name 4-[(~{E})-2-(4-hydroxyphenyl)ethyliminomethyl]benzene-1,2-diol

SMILES c1cc(c(cc1C=NCCc2ccc(cc2)O)O)O

Canonical_SMILES Oc1ccc(cc1)CC/N=C/c1ccc(c(c1)O)O

InChI 1/C15H15NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9-10,17-19H,7-8H2

InChI_3D 1S/C15H15NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9-10,17-19H,7-8H2/b16-10+

AuxInfo 1/0/N:2,3,1,5,6,4,14,15,7,13,9,8,10,11,12,16,17,18,19/E:(1,2)(4,5)/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;s9;s14;w13s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s15;s15;s17;s18;s19;/rC:;6.0608,-.5075,0;5.1911,-2.0088,0;-.8675,.4975,0;6.9306,-1.0114,0;6.0609,-2.5127,0;.8675,1.5027,0;.8675,.4975,0;5.1954,-1.0088,0;6.935,-2.0165,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;2.5995,.495,0;7.8003,-2.5178,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;6.0608,-.0075,0;4.7574,-2.2575,0;-1.3001,.2469,0;7.3632,-.7607,0;6.0587,-3.0127,0;1.3012,1.7514,0;1.7321,-.5038,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;8.2337,-2.2684,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI190754

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190754.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190754.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190754.sdf

Formula	C₁₅H₁₅NO₃
MW	257.29
InChIKey	ATVBRGIKCZGPSC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.465
PSA	73.05
MR	75.263
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.70707
PM7_Total_Energy_ev	-3116.07269
PM7_Electronic_Energy_ev	-20053.93094
PM7_Dipole_Debye	4.3577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	283.43
PM7_COSMO_Volue_cubic_ang	317.26
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	2.576928149958279
OPENEYE_Name	4-[(~{E})-2-(4-hydroxyphenyl)ethyliminomethyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C=NCCc2ccc(cc2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)CC/N=C/c1ccc(c(c1)O)O
InChI	1/C15H15NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9-10,17-19H,7-8H2
InChI_3D	1S/C15H15NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9-10,17-19H,7-8H2/b16-10+
AuxInfo	1/0/N:2,3,1,5,6,4,14,15,7,13,9,8,10,11,12,16,17,18,19/E:(1,2)(4,5)/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;s9;s14;w13s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s15;s15;s17;s18;s19;/rC:;6.0608,-.5075,0;5.1911,-2.0088,0;-.8675,.4975,0;6.9306,-1.0114,0;6.0609,-2.5127,0;.8675,1.5027,0;.8675,.4975,0;5.1954,-1.0088,0;6.935,-2.0165,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;2.5995,.495,0;7.8003,-2.5178,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;6.0608,-.0075,0;4.7574,-2.2575,0;-1.3001,.2469,0;7.3632,-.7607,0;6.0587,-3.0127,0;1.3012,1.7514,0;1.7321,-.5038,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;8.2337,-2.2684,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI190754
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190754.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190754.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190754.sdf