CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00459 (477)

Formula C₂₁H₂₆O₃

MW 326.43

InChIKey IHUNBGSDBOWDMA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 5.167

PSA 46.53

MR 101.536

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.77049

PM7_Total_Energy_ev -3815.81993

PM7_Electronic_Energy_ev -28037.57006

PM7_Dipole_Debye 5.17983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 394.33

PM7_COSMO_Volue_cubic_ang 432.9

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 2.9866525254477514

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

SMILES c1c(c(c(c(c1OC)C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C

Canonical_SMILES COc1cc(C)c(c(c1C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C

InChI 1/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+

AuxInfo 1/1/N:19,20,16,17,18,21,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,22,23,24/E:(22,23)/F:19,20,16,17,18,21,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,23,22,24/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s1d5;s2;w7;;w9;s9;;s8w11;s10w12;s12;s3;s4;s5;s13;s14;;d15;s15;s6s21;s1;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;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;-.866,3.5104,0;3.4641,-6.75,0;5.1962,-6.75,0;0,3.0104,0;-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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;5.1962,-7.25,0;

Duplicates DB00459

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00459.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00459.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00459.sdf

Formula	C₂₁H₂₆O₃
MW	326.43
InChIKey	IHUNBGSDBOWDMA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	5.167
PSA	46.53
MR	101.536
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.77049
PM7_Total_Energy_ev	-3815.81993
PM7_Electronic_Energy_ev	-28037.57006
PM7_Dipole_Debye	5.17983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	394.33
PM7_COSMO_Volue_cubic_ang	432.9
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	2.9866525254477514
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid
SMILES	c1c(c(c(c(c1OC)C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C
Canonical_SMILES	COc1cc(C)c(c(c1C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
InChI	1/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+
AuxInfo	1/1/N:19,20,16,17,18,21,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,22,23,24/E:(22,23)/F:19,20,16,17,18,21,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,23,22,24/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s1d5;s2;w7;;w9;s9;;s8w11;s10w12;s12;s3;s4;s5;s13;s14;;d15;s15;s6s21;s1;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;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;-.866,3.5104,0;3.4641,-6.75,0;5.1962,-6.75,0;0,3.0104,0;-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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;5.1962,-7.25,0;
Duplicates	DB00459
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00459.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00459.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00459.sdf