CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183569 (98376)

Formula C₁₅H₁₂O₄

MW 256.26

InChIKey ANPTXNYQLGJVRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

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 2.46

logP 2.194

PSA 63.6

MR 70.1768

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.89187

PM7_Total_Energy_ev -3183.03348

PM7_Electronic_Energy_ev -19323.93637

PM7_Dipole_Debye 2.38962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.506

PM7_LUMO_Energy_ev -1.787

PM7_COSMO_Area_square_ang 283.69

PM7_COSMO_Volue_cubic_ang 299.18

PM7_Electron_Affinity_ev 1.787

PM7_Ionization_Energy_ev 9.506

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -5.6465

PM7_Electronigativity_ev 5.6465

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 4.1304524225936

OPENEYE_Name 3-hydroxy-4-methoxy-2-[(~{E})-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one

SMILES c1ccc(cc1)C=CC(=O)C2=C(C(=CC2=O)OC)O

Canonical_SMILES COC1=CC(=O)C(=C1O)C(=O)/C=C/c1ccccc1

InChI 1/C15H12O4/c1-19-13-9-12(17)14(15(13)18)11(16)8-7-10-5-3-2-4-6-10/h2-9,18H,1H3

InChI_3D 1S/C15H12O4/c1-19-13-9-12(17)14(15(13)18)11(16)8-7-10-5-3-2-4-6-10/h2-9,18H,1H3/b8-7+

AuxInfo 1/0/N:15,1,2,3,4,5,12,13,7,6,14,11,9,8,10,17,16,18,19/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8s9;s7s8;s6;w12;s8s13;;d11;d14;s10;s9s15;s1;s2;s3;s4;s5;s7;s12;s13;s15;s15;s15;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.8158,6.217,0;-1.7321,5.0104,0;-3.3178,5.3505,0;-2.6504,4.6036,0;-1.8385,6.005,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-4.7218,4.3362,0;-1.0946,6.6733,0;0,5.0104,0;-2.8611,3.626,0;-4.3126,5.2486,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0179,6.6743,0;.433,3.2604,0;-1.299,3.2604,0;-4.2656,4.1316,0;-5.178,4.5408,0;-4.9264,3.88,0;-2.4905,3.2904,0;

Duplicates ChEBI183569

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183569.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183569.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183569.sdf

Formula	C₁₅H₁₂O₄
MW	256.26
InChIKey	ANPTXNYQLGJVRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
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	2.46
logP	2.194
PSA	63.6
MR	70.1768
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.89187
PM7_Total_Energy_ev	-3183.03348
PM7_Electronic_Energy_ev	-19323.93637
PM7_Dipole_Debye	2.38962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.506
PM7_LUMO_Energy_ev	-1.787
PM7_COSMO_Area_square_ang	283.69
PM7_COSMO_Volue_cubic_ang	299.18
PM7_Electron_Affinity_ev	1.787
PM7_Ionization_Energy_ev	9.506
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-5.6465
PM7_Electronigativity_ev	5.6465
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	4.1304524225936
OPENEYE_Name	3-hydroxy-4-methoxy-2-[(~{E})-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one
SMILES	c1ccc(cc1)C=CC(=O)C2=C(C(=CC2=O)OC)O
Canonical_SMILES	COC1=CC(=O)C(=C1O)C(=O)/C=C/c1ccccc1
InChI	1/C15H12O4/c1-19-13-9-12(17)14(15(13)18)11(16)8-7-10-5-3-2-4-6-10/h2-9,18H,1H3
InChI_3D	1S/C15H12O4/c1-19-13-9-12(17)14(15(13)18)11(16)8-7-10-5-3-2-4-6-10/h2-9,18H,1H3/b8-7+
AuxInfo	1/0/N:15,1,2,3,4,5,12,13,7,6,14,11,9,8,10,17,16,18,19/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8s9;s7s8;s6;w12;s8s13;;d11;d14;s10;s9s15;s1;s2;s3;s4;s5;s7;s12;s13;s15;s15;s15;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.8158,6.217,0;-1.7321,5.0104,0;-3.3178,5.3505,0;-2.6504,4.6036,0;-1.8385,6.005,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-4.7218,4.3362,0;-1.0946,6.6733,0;0,5.0104,0;-2.8611,3.626,0;-4.3126,5.2486,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0179,6.6743,0;.433,3.2604,0;-1.299,3.2604,0;-4.2656,4.1316,0;-5.178,4.5408,0;-4.9264,3.88,0;-2.4905,3.2904,0;
Duplicates	ChEBI183569
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183569.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183569.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183569.sdf