CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8779 (3932)

Formula C₁₉H₃₀O₄

MW 322.44

InChIKey AMKNOBHCKRZHIO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 13

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 4.64

logP 5.0933

PSA 74.6

MR 93.9286

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.99271

PM7_Total_Energy_ev -3920.52668

PM7_Electronic_Energy_ev -27539.06303

PM7_Dipole_Debye 1.02415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.242

PM7_LUMO_Energy_ev -2.179

PM7_COSMO_Area_square_ang 405.5

PM7_COSMO_Volue_cubic_ang 430.88

PM7_Electron_Affinity_ev 2.179

PM7_Ionization_Energy_ev 10.242

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -6.2105

PM7_Electronigativity_ev 6.2105

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 4.783617791144735

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

SMILES C1=C(C(=O)C(=C(C1=O)O)CCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O

InChI 1/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3

InChI_3D 1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3

AuxInfo 1/0/N:7,9,11,13,15,17,19,18,16,14,12,10,8,1,2,3,5,6,4,22,20,21,23/rA:53nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;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;s18;s18;s19;s19;s22;s23;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;12.145,7.9695,0;1.735,2.0001,0;11.2775,7.472,0;2.6025,2.4976,0;10.41,6.9746,0;3.47,2.995,0;9.5425,6.4771,0;4.3375,3.4925,0;8.675,5.9797,0;5.205,3.9899,0;7.8075,5.4822,0;6.0725,4.4874,0;6.94,4.9848,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-1.3001,.2469,0;11.8962,8.4032,0;12.3937,7.5357,0;12.5787,8.2182,0;1.4863,2.4339,0;1.9837,1.5664,0;11.5262,7.0383,0;11.0287,7.9058,0;2.8512,2.0638,0;2.3538,2.9313,0;10.6587,6.5408,0;10.1612,7.4083,0;3.7187,2.5613,0;3.2213,3.4288,0;9.7912,6.0434,0;9.2937,6.9109,0;4.5862,3.0587,0;4.0888,3.9262,0;8.9237,5.5459,0;8.4263,6.4134,0;5.4537,3.5562,0;4.9563,4.4237,0;8.0562,5.0485,0;7.5588,5.916,0;5.8238,4.9211,0;6.3212,4.0536,0;7.1887,4.5511,0;6.6913,5.4185,0;-2.1673,1.7489,0;2.1662,.2456,0;

Duplicates ChEBI8779

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8779.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8779.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8779.sdf

Formula	C₁₉H₃₀O₄
MW	322.44
InChIKey	AMKNOBHCKRZHIO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	13
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	4.64
logP	5.0933
PSA	74.6
MR	93.9286
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.99271
PM7_Total_Energy_ev	-3920.52668
PM7_Electronic_Energy_ev	-27539.06303
PM7_Dipole_Debye	1.02415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.242
PM7_LUMO_Energy_ev	-2.179
PM7_COSMO_Area_square_ang	405.5
PM7_COSMO_Volue_cubic_ang	430.88
PM7_Electron_Affinity_ev	2.179
PM7_Ionization_Energy_ev	10.242
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-6.2105
PM7_Electronigativity_ev	6.2105
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	4.783617791144735
OPENEYE_Name	2,5-dihydroxy-3-tridecyl-1,4-benzoquinone
SMILES	C1=C(C(=O)C(=C(C1=O)O)CCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O
InChI	1/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3
InChI_3D	1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3
AuxInfo	1/0/N:7,9,11,13,15,17,19,18,16,14,12,10,8,1,2,3,5,6,4,22,20,21,23/rA:53nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;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;s18;s18;s19;s19;s22;s23;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;12.145,7.9695,0;1.735,2.0001,0;11.2775,7.472,0;2.6025,2.4976,0;10.41,6.9746,0;3.47,2.995,0;9.5425,6.4771,0;4.3375,3.4925,0;8.675,5.9797,0;5.205,3.9899,0;7.8075,5.4822,0;6.0725,4.4874,0;6.94,4.9848,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-1.3001,.2469,0;11.8962,8.4032,0;12.3937,7.5357,0;12.5787,8.2182,0;1.4863,2.4339,0;1.9837,1.5664,0;11.5262,7.0383,0;11.0287,7.9058,0;2.8512,2.0638,0;2.3538,2.9313,0;10.6587,6.5408,0;10.1612,7.4083,0;3.7187,2.5613,0;3.2213,3.4288,0;9.7912,6.0434,0;9.2937,6.9109,0;4.5862,3.0587,0;4.0888,3.9262,0;8.9237,5.5459,0;8.4263,6.4134,0;5.4537,3.5562,0;4.9563,4.4237,0;8.0562,5.0485,0;7.5588,5.916,0;5.8238,4.9211,0;6.3212,4.0536,0;7.1887,4.5511,0;6.6913,5.4185,0;-2.1673,1.7489,0;2.1662,.2456,0;
Duplicates	ChEBI8779
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8779.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8779.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8779.sdf