CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184734 (99435)

Formula C₁₇H₁₄O₄

MW 282.3

InChIKey PTLQMLWEJRHXDU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.5825

PSA 63.6

MR 77.6768

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.64177

PM7_Total_Energy_ev -3457.02278

PM7_Electronic_Energy_ev -23048.2012

PM7_Dipole_Debye 3.95992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.585

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 299.59

PM7_COSMO_Volue_cubic_ang 327.64

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 9.585

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -5.467

PM7_Electronigativity_ev 5.467

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 3.628956896551724

OPENEYE_Name (3~{a}~{R},4~{Z},7~{a}~{S})-4-[(~{E})-1-hydroxy-3-phenyl-prop-2-enylidene]-3~{a},7~{a}-dihydro-3~{H}-benzofuran-2,5-dione

SMILES c1ccc(cc1)C=CC(=C2C(=O)C=CC3C2CC(=O)O3)O

Canonical_SMILES O/C(=C/1C(=O)C=C[C@H]2[C@@H]1CC(=O)O2)/C=C/c1ccccc1

InChI 1/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,18H,10H2

InChI_3D 1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,18H,10H2/b7-6+,17-13-/t12-,15-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,12,13,7,8,15,6,17,14,9,16,11,10,21,18,19,20/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s9;;s6;w12;w10s13;s11;s8;s10s15s16;d9;d11;s11s16;s14;s1;s2;s3;s4;s5;s7;s8;s12;s13;s15;s15;s16;s17;s21;/rC:-2.6072,-4.5012,0;-2.6096,-3.5012,0;-1.7429,-5.0042,0;-1.7388,-2.999,0;-.8721,-4.502,0;-.8656,-3.4969,0;0,1.0058,0;.868,1.5138,0;;.868,-.4978,0;3.2858,.5023,0;.0007,-2.9973,0;.0012,-1.9973,0;.8675,-1.4978,0;2.6938,-.3125,0;1.736,1.0058,0;1.736,-.0012,0;-.8653,-.5013,0;4.2858,.5024,0;2.6938,1.3169,0;1.7332,-1.9983,0;-3.0403,-4.751,0;-3.0428,-3.2516,0;-1.7438,-5.5042,0;-1.74,-2.499,0;-.4399,-4.7535,0;-.4337,1.2545,0;.868,2.0138,0;.4336,-3.2476,0;-.4317,-1.7471,0;3.1268,-.5625,0;2.4904,-.7693,0;1.7898,1.5029,0;1.3035,.2497,0;2.1664,-1.7485,0;

Duplicates ChEBI184734

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184734.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184734.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184734.sdf

Formula	C₁₇H₁₄O₄
MW	282.3
InChIKey	PTLQMLWEJRHXDU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.5825
PSA	63.6
MR	77.6768
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.64177
PM7_Total_Energy_ev	-3457.02278
PM7_Electronic_Energy_ev	-23048.2012
PM7_Dipole_Debye	3.95992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.585
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	299.59
PM7_COSMO_Volue_cubic_ang	327.64
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	9.585
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-5.467
PM7_Electronigativity_ev	5.467
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	3.628956896551724
OPENEYE_Name	(3~{a}~{R},4~{Z},7~{a}~{S})-4-[(~{E})-1-hydroxy-3-phenyl-prop-2-enylidene]-3~{a},7~{a}-dihydro-3~{H}-benzofuran-2,5-dione
SMILES	c1ccc(cc1)C=CC(=C2C(=O)C=CC3C2CC(=O)O3)O
Canonical_SMILES	O/C(=C/1C(=O)C=C[C@H]2[C@@H]1CC(=O)O2)/C=C/c1ccccc1
InChI	1/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,18H,10H2
InChI_3D	1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,18H,10H2/b7-6+,17-13-/t12-,15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,12,13,7,8,15,6,17,14,9,16,11,10,21,18,19,20/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s9;;s6;w12;w10s13;s11;s8;s10s15s16;d9;d11;s11s16;s14;s1;s2;s3;s4;s5;s7;s8;s12;s13;s15;s15;s16;s17;s21;/rC:-2.6072,-4.5012,0;-2.6096,-3.5012,0;-1.7429,-5.0042,0;-1.7388,-2.999,0;-.8721,-4.502,0;-.8656,-3.4969,0;0,1.0058,0;.868,1.5138,0;;.868,-.4978,0;3.2858,.5023,0;.0007,-2.9973,0;.0012,-1.9973,0;.8675,-1.4978,0;2.6938,-.3125,0;1.736,1.0058,0;1.736,-.0012,0;-.8653,-.5013,0;4.2858,.5024,0;2.6938,1.3169,0;1.7332,-1.9983,0;-3.0403,-4.751,0;-3.0428,-3.2516,0;-1.7438,-5.5042,0;-1.74,-2.499,0;-.4399,-4.7535,0;-.4337,1.2545,0;.868,2.0138,0;.4336,-3.2476,0;-.4317,-1.7471,0;3.1268,-.5625,0;2.4904,-.7693,0;1.7898,1.5029,0;1.3035,.2497,0;2.1664,-1.7485,0;
Duplicates	ChEBI184734
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184734.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184734.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184734.sdf