CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07740 (7218)

Formula C₁₈H₃₀O₅

MW 326.43

InChIKey CJCDMTWCUXKYGF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.7185

PSA 94.83

MR 91.9874

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.37069

PM7_Total_Energy_ev -4093.18882

PM7_Electronic_Energy_ev -33401.66106

PM7_Dipole_Debye 6.89222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 346.93

PM7_COSMO_Volue_cubic_ang 447.2

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 9.445

PM7_Global_Hardness_ev 4.7225

PM7_Global_Softness_ev 0.21175224986765484

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.180625

PM7_Electrophilicity_ev 2.67397038115405

OPENEYE_Name (2~{E},4~{E},7~{R},12~{R},13~{R})-13-formyl-12,14-dihydroxy-3,5,7-trimethyl-tetradeca-2,4-dienoic acid

SMILES C(=C(C=C(C)CC(C)CCCCC(C(C=O)CO)O)C)C(=O)O

Canonical_SMILES OC[C@H]([C@@H](CCCC[C@H](C/C(=C/C(=C/C(=O)O)/C)/C)C)O)C=O

InChI 1/C18H30O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h9-11,13,16-17,20-21H,4-8,12H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H30O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h9-11,13,16-17,20-21H,4-8,12H2,1-3H3,(H,22,23)/b14-9+,15-10+/t13-,16-,17-/m1/s1

AuxInfo 1/1/N:9,8,7,11,12,13,14,10,2,1,3,15,17,5,4,16,18,6,19,22,23,20,21/E:(22,23)/F:9,8,7,11,12,13,14,10,2,1,3,15,17,5,4,16,18,6,19,22,23,21,20/rA:53cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;w2;s1;s4;s5;;s5;;s11;s11;s12;;s3s15;s9s10s13;s14s16;d3;d6;s6;s15;s18;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s22;s23;/rC:;0,-1.7321,0;6.5622,-.8301,0;-.5,-.866,0;-.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;-1.5,-2.5981,0;1.366,-3.8301,0;0,-3.4641,0;2.5981,-1.9641,0;3.4641,-1.4641,0;1.7321,-2.4641,0;4.3301,-.9641,0;6.9282,.5359,0;6.0622,.0359,0;.866,-2.9641,0;5.1962,-.4641,0;7.5622,-.8301,0;-1.5,.866,0;0,1.7321,0;7.7942,1.0359,0;4.6962,.4019,0;.5,0,0;.5,-1.7321,0;6.3122,-1.2631,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;1.799,-3.5801,0;.933,-4.0801,0;1.616,-4.2631,0;-.433,-3.7141,0;.25,-3.8971,0;2.8481,-2.3971,0;2.3481,-1.5311,0;3.2141,-1.0311,0;3.7141,-1.8971,0;1.9821,-2.8971,0;1.4821,-2.0311,0;4.0801,-.5311,0;4.5801,-1.3971,0;7.1782,.1029,0;6.6782,.9689,0;5.8122,.4689,0;.616,-2.5311,0;5.4462,-.8971,0;-.25,2.1651,0;8.2272,.7859,0;4.1962,.4019,0;

Duplicates DB07740

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07740.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07740.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07740.sdf

Formula	C₁₈H₃₀O₅
MW	326.43
InChIKey	CJCDMTWCUXKYGF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.7185
PSA	94.83
MR	91.9874
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.37069
PM7_Total_Energy_ev	-4093.18882
PM7_Electronic_Energy_ev	-33401.66106
PM7_Dipole_Debye	6.89222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	346.93
PM7_COSMO_Volue_cubic_ang	447.2
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	9.445
PM7_Global_Hardness_ev	4.7225
PM7_Global_Softness_ev	0.21175224986765484
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.180625
PM7_Electrophilicity_ev	2.67397038115405
OPENEYE_Name	(2~{E},4~{E},7~{R},12~{R},13~{R})-13-formyl-12,14-dihydroxy-3,5,7-trimethyl-tetradeca-2,4-dienoic acid
SMILES	C(=C(C=C(C)CC(C)CCCCC(C(C=O)CO)O)C)C(=O)O
Canonical_SMILES	OC[C@H]([C@@H](CCCC[C@H](C/C(=C/C(=C/C(=O)O)/C)/C)C)O)C=O
InChI	1/C18H30O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h9-11,13,16-17,20-21H,4-8,12H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H30O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h9-11,13,16-17,20-21H,4-8,12H2,1-3H3,(H,22,23)/b14-9+,15-10+/t13-,16-,17-/m1/s1
AuxInfo	1/1/N:9,8,7,11,12,13,14,10,2,1,3,15,17,5,4,16,18,6,19,22,23,20,21/E:(22,23)/F:9,8,7,11,12,13,14,10,2,1,3,15,17,5,4,16,18,6,19,22,23,21,20/rA:53cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;w2;s1;s4;s5;;s5;;s11;s11;s12;;s3s15;s9s10s13;s14s16;d3;d6;s6;s15;s18;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s22;s23;/rC:;0,-1.7321,0;6.5622,-.8301,0;-.5,-.866,0;-.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;-1.5,-2.5981,0;1.366,-3.8301,0;0,-3.4641,0;2.5981,-1.9641,0;3.4641,-1.4641,0;1.7321,-2.4641,0;4.3301,-.9641,0;6.9282,.5359,0;6.0622,.0359,0;.866,-2.9641,0;5.1962,-.4641,0;7.5622,-.8301,0;-1.5,.866,0;0,1.7321,0;7.7942,1.0359,0;4.6962,.4019,0;.5,0,0;.5,-1.7321,0;6.3122,-1.2631,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;1.799,-3.5801,0;.933,-4.0801,0;1.616,-4.2631,0;-.433,-3.7141,0;.25,-3.8971,0;2.8481,-2.3971,0;2.3481,-1.5311,0;3.2141,-1.0311,0;3.7141,-1.8971,0;1.9821,-2.8971,0;1.4821,-2.0311,0;4.0801,-.5311,0;4.5801,-1.3971,0;7.1782,.1029,0;6.6782,.9689,0;5.8122,.4689,0;.616,-2.5311,0;5.4462,-.8971,0;-.25,2.1651,0;8.2272,.7859,0;4.1962,.4019,0;
Duplicates	DB07740
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07740.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07740.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07740.sdf