CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08455 (8060)

Formula C₂₀H₂₄O₃

MW 312.41

InChIKey CAAFTBWHFUPDGX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.864

PSA 57.53

MR 97.0668

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.65298

PM7_Total_Energy_ev -3666.348

PM7_Electronic_Energy_ev -26095.00396

PM7_Dipole_Debye 4.24476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 375.63

PM7_COSMO_Volue_cubic_ang 412.69

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 3.0803984641638227

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-9-(4-hydroxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid

SMILES c1c(c(c(c(c1O)C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C

Canonical_SMILES C/C(=CC=CC(=CC(=O)O)C)/C=C/c1c(C)cc(c(c1C)C)O

InChI 1/C20H24O3/c1-13(7-6-8-14(2)11-20(22)23)9-10-18-15(3)12-19(21)17(5)16(18)4/h6-12,21H,1-5H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H24O3/c1-13(7-6-8-14(2)11-20(22)23)9-10-18-15(3)12-19(21)17(5)16(18)4/h6-12,21H,1-5H3,(H,22,23)/b8-6+,10-9+,13-7+,14-11+

AuxInfo 1/1/N:19,20,16,17,18,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,22,21,23/E:(22,23)/F:19,20,16,17,18,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,22,23,21/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s1d5;s2;w7;;w9;s9;;s8w11;s10w12;s12;s3;s4;s5;s13;s14;d15;s6;s15;s1;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1.75,0;.866,-2.25,0;1.7321,-4.75,0;2.5981,-5.25,0;1.7321,-3.75,0;4.3301,-5.25,0;.866,-3.25,0;3.4641,-4.75,0;4.3301,-6.25,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,-3.75,0;3.4641,-3.75,0;3.4641,-6.75,0;0,3.0104,0;5.1962,-6.75,0;-1.3012,1.7514,0;-.433,-2,0;1.299,-2,0;1.299,-5,0;2.5981,-5.75,0;2.1651,-3.5,0;4.7631,-5,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.25,-3.317,0;-.433,-4,0;.25,-4.183,0;3.9641,-3.75,0;2.9641,-3.75,0;3.4641,-3.25,0;-.433,3.2604,0;5.1962,-7.25,0;

Duplicates DB08455

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08455.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08455.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08455.sdf

Formula	C₂₀H₂₄O₃
MW	312.41
InChIKey	CAAFTBWHFUPDGX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.864
PSA	57.53
MR	97.0668
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.65298
PM7_Total_Energy_ev	-3666.348
PM7_Electronic_Energy_ev	-26095.00396
PM7_Dipole_Debye	4.24476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	375.63
PM7_COSMO_Volue_cubic_ang	412.69
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	3.0803984641638227
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-9-(4-hydroxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid
SMILES	c1c(c(c(c(c1O)C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C
Canonical_SMILES	C/C(=CC=CC(=CC(=O)O)C)/C=C/c1c(C)cc(c(c1C)C)O
InChI	1/C20H24O3/c1-13(7-6-8-14(2)11-20(22)23)9-10-18-15(3)12-19(21)17(5)16(18)4/h6-12,21H,1-5H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H24O3/c1-13(7-6-8-14(2)11-20(22)23)9-10-18-15(3)12-19(21)17(5)16(18)4/h6-12,21H,1-5H3,(H,22,23)/b8-6+,10-9+,13-7+,14-11+
AuxInfo	1/1/N:19,20,16,17,18,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,22,21,23/E:(22,23)/F:19,20,16,17,18,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,22,23,21/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s1d5;s2;w7;;w9;s9;;s8w11;s10w12;s12;s3;s4;s5;s13;s14;d15;s6;s15;s1;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1.75,0;.866,-2.25,0;1.7321,-4.75,0;2.5981,-5.25,0;1.7321,-3.75,0;4.3301,-5.25,0;.866,-3.25,0;3.4641,-4.75,0;4.3301,-6.25,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,-3.75,0;3.4641,-3.75,0;3.4641,-6.75,0;0,3.0104,0;5.1962,-6.75,0;-1.3012,1.7514,0;-.433,-2,0;1.299,-2,0;1.299,-5,0;2.5981,-5.75,0;2.1651,-3.5,0;4.7631,-5,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.25,-3.317,0;-.433,-4,0;.25,-4.183,0;3.9641,-3.75,0;2.9641,-3.75,0;3.4641,-3.25,0;-.433,3.2604,0;5.1962,-7.25,0;
Duplicates	DB08455
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08455.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08455.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08455.sdf