CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177983_t0 (94186)

Formula C₁₅H₁₀O₆

MW 286.24

InChIKey ZWTHNQBQIXDGOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 1.3803

PSA 111.9

MR 72.8866

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.53278

PM7_Total_Energy_ev -3747.05591

PM7_Electronic_Energy_ev -22808.15315

PM7_Dipole_Debye 6.79449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -2.121

PM7_COSMO_Area_square_ang 293.7

PM7_COSMO_Volue_cubic_ang 313.13

PM7_Electron_Affinity_ev 2.121

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -5.815

PM7_Electronigativity_ev 5.815

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 4.576911884136438

OPENEYE_Name 3,5-dihydroxy-4-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2-benzoquinone

SMILES c1cc(ccc1C=CC(=O)C2=C(C(=O)C(=O)C=C2O)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/C(=O)C1=C(O)C(=O)C(=O)C=C1O

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/h1-7,16,18,21H

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/h1-7,16,18,21H/b6-3+

AuxInfo 1/0/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)/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s10s11;s5;w13;s8s14;d11;d12;d15;s6;s9;s10;s1;s2;s3;s4;s7;s13;s14;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5974,-4.5038,0;1.7321,-3,0;1.7335,-4,0;2.6033,-2.4987,0;3.4686,-4.0025,0;3.476,-2.9974,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;4.3324,-4.5063,0;4.3428,-2.4986,0;0,-3,0;0,3.0104,0;.8668,-4.4988,0;2.6018,-1.4987,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,-5.0038,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;.4341,-4.2481,0;3.0344,-1.248,0;

Duplicates ChEBI177983_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177983_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177983_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177983_t0.sdf

Formula	C₁₅H₁₀O₆
MW	286.24
InChIKey	ZWTHNQBQIXDGOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	1.3803
PSA	111.9
MR	72.8866
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.53278
PM7_Total_Energy_ev	-3747.05591
PM7_Electronic_Energy_ev	-22808.15315
PM7_Dipole_Debye	6.79449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-2.121
PM7_COSMO_Area_square_ang	293.7
PM7_COSMO_Volue_cubic_ang	313.13
PM7_Electron_Affinity_ev	2.121
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-5.815
PM7_Electronigativity_ev	5.815
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	4.576911884136438
OPENEYE_Name	3,5-dihydroxy-4-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2-benzoquinone
SMILES	c1cc(ccc1C=CC(=O)C2=C(C(=O)C(=O)C=C2O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/C(=O)C1=C(O)C(=O)C(=O)C=C1O
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/h1-7,16,18,21H
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/h1-7,16,18,21H/b6-3+
AuxInfo	1/0/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)/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s10s11;s5;w13;s8s14;d11;d12;d15;s6;s9;s10;s1;s2;s3;s4;s7;s13;s14;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5974,-4.5038,0;1.7321,-3,0;1.7335,-4,0;2.6033,-2.4987,0;3.4686,-4.0025,0;3.476,-2.9974,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;4.3324,-4.5063,0;4.3428,-2.4986,0;0,-3,0;0,3.0104,0;.8668,-4.4988,0;2.6018,-1.4987,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,-5.0038,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;.4341,-4.2481,0;3.0344,-1.248,0;
Duplicates	ChEBI177983_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177983_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177983_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177983_t0.sdf