CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184893 (99580)

Formula C₁₇H₁₄O₆

MW 314.29

InChIKey HRKCLRLMUHTQGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 1.7372

PSA 89.9

MR 81.0758

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.88856

PM7_Total_Energy_ev -4045.59693

PM7_Electronic_Energy_ev -27340.21901

PM7_Dipole_Debye 3.19765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev -2.326

PM7_COSMO_Area_square_ang 328.77

PM7_COSMO_Volue_cubic_ang 359.82

PM7_Electron_Affinity_ev 2.326

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 7.266

PM7_Global_Hardness_ev 3.633

PM7_Global_Softness_ev 0.2752546105147261

PM7_Chemical_Potential_ev -5.959

PM7_Electronigativity_ev 5.959

PM7_Back_Donation_Energy_ev -0.90825

PM7_Electrophilicity_ev 4.887101706578585

OPENEYE_Name 2-hydroxy-5,6-dimethoxy-3-[(~{E})-3-phenylprop-2-enoyl]-1,4-benzoquinone

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

Canonical_SMILES COC1=C(OC)C(=O)C(=C(C1=O)C(=O)/C=C/c1ccccc1)O

InChI 1/C17H14O6/c1-22-16-14(20)12(13(19)15(21)17(16)23-2)11(18)9-8-10-6-4-3-5-7-10/h3-9,19H,1-2H3

InChI_3D 1S/C17H14O6/c1-22-16-14(20)12(13(19)15(21)17(16)23-2)11(18)9-8-10-6-4-3-5-7-10/h3-9,19H,1-2H3/b9-8+

AuxInfo 1/0/N:16,17,1,2,3,4,5,13,14,6,15,7,8,11,12,9,10,20,21,18,19,22,23/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s7s9;s8s10;s6;w13;s7s14;;;d11;d12;d15;s8;s9s16;s10s17;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.732,5.0104,0;2.6033,4.5091,0;2.5974,6.5142,0;3.4686,6.0129,0;1.7335,6.0104,0;3.476,5.0078,0;0,3.0104,0;.866,3.5104,0;.866,4.5104,0;3.459,8.0167,0;5.2007,6.0205,0;.8668,6.5092,0;4.3428,4.509,0;0,5.0104,0;2.6018,3.5091,0;2.5945,7.5142,0;4.3324,6.5167,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;1.299,3.2604,0;3.7103,7.5844,0;3.2078,8.449,0;3.8913,8.268,0;4.9526,5.5864,0;5.4488,6.4546,0;5.6348,5.7724,0;3.0344,3.2584,0;

Duplicates ChEBI184893

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184893.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184893.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184893.sdf

Formula	C₁₇H₁₄O₆
MW	314.29
InChIKey	HRKCLRLMUHTQGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	1.7372
PSA	89.9
MR	81.0758
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.88856
PM7_Total_Energy_ev	-4045.59693
PM7_Electronic_Energy_ev	-27340.21901
PM7_Dipole_Debye	3.19765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	-2.326
PM7_COSMO_Area_square_ang	328.77
PM7_COSMO_Volue_cubic_ang	359.82
PM7_Electron_Affinity_ev	2.326
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	7.266
PM7_Global_Hardness_ev	3.633
PM7_Global_Softness_ev	0.2752546105147261
PM7_Chemical_Potential_ev	-5.959
PM7_Electronigativity_ev	5.959
PM7_Back_Donation_Energy_ev	-0.90825
PM7_Electrophilicity_ev	4.887101706578585
OPENEYE_Name	2-hydroxy-5,6-dimethoxy-3-[(~{E})-3-phenylprop-2-enoyl]-1,4-benzoquinone
SMILES	c1ccc(cc1)C=CC(=O)C2=C(C(=O)C(=C(C2=O)OC)OC)O
Canonical_SMILES	COC1=C(OC)C(=O)C(=C(C1=O)C(=O)/C=C/c1ccccc1)O
InChI	1/C17H14O6/c1-22-16-14(20)12(13(19)15(21)17(16)23-2)11(18)9-8-10-6-4-3-5-7-10/h3-9,19H,1-2H3
InChI_3D	1S/C17H14O6/c1-22-16-14(20)12(13(19)15(21)17(16)23-2)11(18)9-8-10-6-4-3-5-7-10/h3-9,19H,1-2H3/b9-8+
AuxInfo	1/0/N:16,17,1,2,3,4,5,13,14,6,15,7,8,11,12,9,10,20,21,18,19,22,23/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s7s9;s8s10;s6;w13;s7s14;;;d11;d12;d15;s8;s9s16;s10s17;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.732,5.0104,0;2.6033,4.5091,0;2.5974,6.5142,0;3.4686,6.0129,0;1.7335,6.0104,0;3.476,5.0078,0;0,3.0104,0;.866,3.5104,0;.866,4.5104,0;3.459,8.0167,0;5.2007,6.0205,0;.8668,6.5092,0;4.3428,4.509,0;0,5.0104,0;2.6018,3.5091,0;2.5945,7.5142,0;4.3324,6.5167,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;1.299,3.2604,0;3.7103,7.5844,0;3.2078,8.449,0;3.8913,8.268,0;4.9526,5.5864,0;5.4488,6.4546,0;5.6348,5.7724,0;3.0344,3.2584,0;
Duplicates	ChEBI184893
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184893.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184893.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184893.sdf