CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178327_t1 (94457)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey FKHHPTUDGBEHEL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 1.5413

PSA 69.67

MR 75.171

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.27321

PM7_Total_Energy_ev -3627.99607

PM7_Electronic_Energy_ev -23512.14369

PM7_Dipole_Debye 1.09646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 311.25

PM7_COSMO_Volue_cubic_ang 336.81

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -5.163

PM7_Electronigativity_ev 5.163

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 3.31879594123506

OPENEYE_Name 4,5-dimethoxy-2-[(~{E})-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione

SMILES c1ccc(cc1)C=CC(=O)C2C(=O)C(=C(C2=O)OC)OC

Canonical_SMILES COC1=C(OC)C(=O)[C@@H](C1=O)C(=O)/C=C/c1ccccc1

InChI 1/C16H14O5/c1-20-15-13(18)12(14(19)16(15)21-2)11(17)9-8-10-6-4-3-5-7-10/h3-9,12H,1-2H3

InChI_3D 1S/C16H14O5/c1-20-15-13(18)12(14(19)16(15)21-2)11(17)9-8-10-6-4-3-5-7-10/h3-9,12H,1-2H3/b9-8+

AuxInfo 1/0/N:15,16,1,2,3,4,5,12,13,6,14,7,8,11,9,10,18,19,17,20,21/E:(1,2)(4,5)(6,7)(13,14)(15,16)(18,19)(20,21)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;d9;s7s10;s6;w12;s7s13;;;d11;d14;d8;s9s15;s10s16;s1;s2;s3;s4;s5;s7;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.0104,0;-2.6843,5.3211,0;-2.6853,6.3225,0;-1.7337,6.63,0;-1.1422,5.8234,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-4.4078,6.5041,0;-.4481,7.7908,0;-.1422,5.8259,0;0,5.0104,0;-3.4934,4.7335,0;-3.4941,6.9106,0;-1.426,7.5815,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9357,4.5538,0;.433,3.2604,0;-1.299,3.2604,0;-4.611,6.961,0;-4.2046,6.0473,0;-4.8646,6.3009,0;-.3435,7.3018,0;-.5528,8.2797,0;.0408,7.8954,0;

Duplicates ChEBI178327_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178327_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178327_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178327_t1.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	FKHHPTUDGBEHEL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	1.5413
PSA	69.67
MR	75.171
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.27321
PM7_Total_Energy_ev	-3627.99607
PM7_Electronic_Energy_ev	-23512.14369
PM7_Dipole_Debye	1.09646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	311.25
PM7_COSMO_Volue_cubic_ang	336.81
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-5.163
PM7_Electronigativity_ev	5.163
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	3.31879594123506
OPENEYE_Name	4,5-dimethoxy-2-[(~{E})-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione
SMILES	c1ccc(cc1)C=CC(=O)C2C(=O)C(=C(C2=O)OC)OC
Canonical_SMILES	COC1=C(OC)C(=O)[C@@H](C1=O)C(=O)/C=C/c1ccccc1
InChI	1/C16H14O5/c1-20-15-13(18)12(14(19)16(15)21-2)11(17)9-8-10-6-4-3-5-7-10/h3-9,12H,1-2H3
InChI_3D	1S/C16H14O5/c1-20-15-13(18)12(14(19)16(15)21-2)11(17)9-8-10-6-4-3-5-7-10/h3-9,12H,1-2H3/b9-8+
AuxInfo	1/0/N:15,16,1,2,3,4,5,12,13,6,14,7,8,11,9,10,18,19,17,20,21/E:(1,2)(4,5)(6,7)(13,14)(15,16)(18,19)(20,21)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;d9;s7s10;s6;w12;s7s13;;;d11;d14;d8;s9s15;s10s16;s1;s2;s3;s4;s5;s7;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.0104,0;-2.6843,5.3211,0;-2.6853,6.3225,0;-1.7337,6.63,0;-1.1422,5.8234,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-4.4078,6.5041,0;-.4481,7.7908,0;-.1422,5.8259,0;0,5.0104,0;-3.4934,4.7335,0;-3.4941,6.9106,0;-1.426,7.5815,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9357,4.5538,0;.433,3.2604,0;-1.299,3.2604,0;-4.611,6.961,0;-4.2046,6.0473,0;-4.8646,6.3009,0;-.3435,7.3018,0;-.5528,8.2797,0;.0408,7.8954,0;
Duplicates	ChEBI178327_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178327_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178327_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178327_t1.sdf