CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177983_t1 (94187)

Formula C₁₅H₉O₆

MW 285.23

InChIKey VPOPONLCVHOIIG-XOIKNWJXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 0.8976

PSA 108.74

MR 71.9888

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.53351

PM7_Total_Energy_ev -3736.78984

PM7_Electronic_Energy_ev -22406.15907

PM7_Dipole_Debye 9.84847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.584

PM7_LUMO_Energy_ev 1.965

PM7_COSMO_Area_square_ang 293.35

PM7_COSMO_Volue_cubic_ang 315.19

PM7_Electron_Affinity_ev -1.965

PM7_Ionization_Energy_ev 5.584

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -1.8095

PM7_Electronigativity_ev 1.8095

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 0.43373827659292624

OPENEYE_Name 2-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-3,5,6-trioxo-cyclohexen-1-olate

SMILES c1cc(ccc1C=CC(=O)C2=C(C(=O)C(=O)CC2=O)[O-])O

Canonical_SMILES Oc1ccc(cc1)/C=C/C(=O)C1=C(O)C(=O)C(=O)CC1=O

InChI 1/C15H10O6/c16-9-4-1-8(2-5-9)3-6-10(17)13-11(18)7-12(19)14(20)15(13)21/h1-6,16,21H,7H2/p-1/fC15H9O6/h21h/q-1

InChI_3D 1S/C15H10O6/c16-9-4-1-8(2-5-9)3-6-10(17)13-11(18)7-12(19)14(20)15(13)21/h1-6,16,21H,7H2/b6-3+

AuxInfo 1/1/N:1,2,13,3,4,14,7,5,6,15,9,11,8,12,10,19,18,20,16,17,21/E:(1,2)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCOOOOOO-HHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;d8;s7;s10s11;s5;w13;s8s14;d11;d12;d15;s6;d9;s10;s1;s2;s3;s4;s7;s7;s13;s14;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5997,-4.5026,0;1.7321,-3,0;1.7291,-4,0;2.5966,-2.4975,0;3.4731,-4.0052,0;3.4672,-3.0001,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;4.3391,-4.5052,0;4.3317,-2.4975,0;0,-3,0;0,3.0104,0;.8624,-4.4988,0;2.5952,-1.4975,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9196,-4.8869,0;2.2775,-4.885,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI177983_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177983_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177983_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177983_t1.sdf

Formula	C₁₅H₉O₆
MW	285.23
InChIKey	VPOPONLCVHOIIG-XOIKNWJXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	0.8976
PSA	108.74
MR	71.9888
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.53351
PM7_Total_Energy_ev	-3736.78984
PM7_Electronic_Energy_ev	-22406.15907
PM7_Dipole_Debye	9.84847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.584
PM7_LUMO_Energy_ev	1.965
PM7_COSMO_Area_square_ang	293.35
PM7_COSMO_Volue_cubic_ang	315.19
PM7_Electron_Affinity_ev	-1.965
PM7_Ionization_Energy_ev	5.584
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-1.8095
PM7_Electronigativity_ev	1.8095
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	0.43373827659292624
OPENEYE_Name	2-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-3,5,6-trioxo-cyclohexen-1-olate
SMILES	c1cc(ccc1C=CC(=O)C2=C(C(=O)C(=O)CC2=O)[O-])O
Canonical_SMILES	Oc1ccc(cc1)/C=C/C(=O)C1=C(O)C(=O)C(=O)CC1=O
InChI	1/C15H10O6/c16-9-4-1-8(2-5-9)3-6-10(17)13-11(18)7-12(19)14(20)15(13)21/h1-6,16,21H,7H2/p-1/fC15H9O6/h21h/q-1
InChI_3D	1S/C15H10O6/c16-9-4-1-8(2-5-9)3-6-10(17)13-11(18)7-12(19)14(20)15(13)21/h1-6,16,21H,7H2/b6-3+
AuxInfo	1/1/N:1,2,13,3,4,14,7,5,6,15,9,11,8,12,10,19,18,20,16,17,21/E:(1,2)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCOOOOOO-HHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;d8;s7;s10s11;s5;w13;s8s14;d11;d12;d15;s6;d9;s10;s1;s2;s3;s4;s7;s7;s13;s14;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5997,-4.5026,0;1.7321,-3,0;1.7291,-4,0;2.5966,-2.4975,0;3.4731,-4.0052,0;3.4672,-3.0001,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;4.3391,-4.5052,0;4.3317,-2.4975,0;0,-3,0;0,3.0104,0;.8624,-4.4988,0;2.5952,-1.4975,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9196,-4.8869,0;2.2775,-4.885,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI177983_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177983_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177983_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177983_t1.sdf