CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4778 (1946)

Formula C₁₇H₂₆O₄

MW 294.39

InChIKey IRSFLDGTOHBADP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.3131

PSA 74.6

MR 84.3146

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.01642

PM7_Total_Energy_ev -3620.60586

PM7_Electronic_Energy_ev -24454.92531

PM7_Dipole_Debye 1.02474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.242

PM7_LUMO_Energy_ev -2.178

PM7_COSMO_Area_square_ang 365.17

PM7_COSMO_Volue_cubic_ang 385.6

PM7_Electron_Affinity_ev 2.178

PM7_Ionization_Energy_ev 10.242

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -6.21

PM7_Electronigativity_ev 6.21

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 4.782254464285714

OPENEYE_Name 2,5-dihydroxy-3-undecyl-1,4-benzoquinone

SMILES C1=C(C(=O)C(=C(C1=O)O)CCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O

InChI 1/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3

InChI_3D 1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3

AuxInfo 1/0/N:7,9,11,13,15,17,16,14,12,10,8,1,2,3,5,6,4,20,18,19,21/rA:47nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;d5;d6;s3;s4;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;7.4495,-3.9449,0;1.735,2.0001,0;6.9521,-3.0775,0;2.6025,2.4976,0;6.4546,-2.21,0;3.47,2.995,0;5.9572,-1.3425,0;3.9674,2.1275,0;5.4598,-.475,0;4.4649,1.26,0;4.9623,.3925,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-1.3001,.2469,0;7.0158,-4.1937,0;7.8833,-3.6962,0;7.6983,-4.3787,0;1.4863,2.4339,0;1.9837,1.5664,0;7.3858,-2.8287,0;6.5183,-3.3262,0;2.8512,2.0638,0;2.3538,2.9313,0;6.8884,-1.9612,0;6.0209,-2.4587,0;3.9037,3.2437,0;3.2213,3.4288,0;6.391,-1.0937,0;5.5235,-1.5912,0;3.5337,1.8788,0;4.4012,2.3763,0;5.8935,-.2262,0;5.026,-.7237,0;4.0311,1.0113,0;4.8986,1.5088,0;5.3961,.6413,0;4.5286,.1438,0;-2.1673,1.7489,0;2.1662,.2456,0;

Duplicates ChEBI4778

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4778.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4778.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4778.sdf

Formula	C₁₇H₂₆O₄
MW	294.39
InChIKey	IRSFLDGTOHBADP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.3131
PSA	74.6
MR	84.3146
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.01642
PM7_Total_Energy_ev	-3620.60586
PM7_Electronic_Energy_ev	-24454.92531
PM7_Dipole_Debye	1.02474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.242
PM7_LUMO_Energy_ev	-2.178
PM7_COSMO_Area_square_ang	365.17
PM7_COSMO_Volue_cubic_ang	385.6
PM7_Electron_Affinity_ev	2.178
PM7_Ionization_Energy_ev	10.242
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-6.21
PM7_Electronigativity_ev	6.21
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	4.782254464285714
OPENEYE_Name	2,5-dihydroxy-3-undecyl-1,4-benzoquinone
SMILES	C1=C(C(=O)C(=C(C1=O)O)CCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O
InChI	1/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
InChI_3D	1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
AuxInfo	1/0/N:7,9,11,13,15,17,16,14,12,10,8,1,2,3,5,6,4,20,18,19,21/rA:47nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;d5;d6;s3;s4;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;7.4495,-3.9449,0;1.735,2.0001,0;6.9521,-3.0775,0;2.6025,2.4976,0;6.4546,-2.21,0;3.47,2.995,0;5.9572,-1.3425,0;3.9674,2.1275,0;5.4598,-.475,0;4.4649,1.26,0;4.9623,.3925,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-1.3001,.2469,0;7.0158,-4.1937,0;7.8833,-3.6962,0;7.6983,-4.3787,0;1.4863,2.4339,0;1.9837,1.5664,0;7.3858,-2.8287,0;6.5183,-3.3262,0;2.8512,2.0638,0;2.3538,2.9313,0;6.8884,-1.9612,0;6.0209,-2.4587,0;3.9037,3.2437,0;3.2213,3.4288,0;6.391,-1.0937,0;5.5235,-1.5912,0;3.5337,1.8788,0;4.4012,2.3763,0;5.8935,-.2262,0;5.026,-.7237,0;4.0311,1.0113,0;4.8986,1.5088,0;5.3961,.6413,0;4.5286,.1438,0;-2.1673,1.7489,0;2.1662,.2456,0;
Duplicates	ChEBI4778
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4778.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4778.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4778.sdf