CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00523 (556)

Formula C₂₀H₂₈O₂

MW 300.44

InChIKey SHGAZHPCJJPHSC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.6026

PSA 37.3

MR 95.2818

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.66383

PM7_Total_Energy_ev -3425.0932

PM7_Electronic_Energy_ev -25991.49543

PM7_Dipole_Debye 4.9542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 370.68

PM7_COSMO_Volue_cubic_ang 416.64

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 3.017592803276557

OPENEYE_Name (2~{E},4~{E},6~{Z},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC(=O)O)C)C

Canonical_SMILES C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/C1=C(C)CCCC1(C)C

InChI 1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+

AuxInfo 1/1/N:17,18,16,19,20,5,13,7,6,12,4,3,14,8,9,10,2,1,11,15,21,22/E:(4,5)(21,22)/F:17,18,16,19,20,5,13,7,6,12,4,3,14,8,9,10,2,1,11,15,22,21/E:(4,5)/rA:50nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;s2;s12;s13;s1s14;s2;s9;s10;s15;s15;d11;s11;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9311,-.0075,0;-3.4641,-2.0025,0;-6.0644,-.5063,0;-7.7964,-.5088,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-5.1991,-.005,0;-2.7195,.8296,0;-2.34,2.6473,0;-7.795,-1.5088,0;-8.6632,-.0101,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.4956,-1.7569,0;-4.3316,-1.0038,0;-6.9319,.4925,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-5.4497,.4276,0;-4.9485,-.4377,0;-4.7664,.2456,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-9.0958,-.2607,0;

Duplicates DB00523;DB00755;DB00982

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00523.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00523.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00523.sdf

Formula	C₂₀H₂₈O₂
MW	300.44
InChIKey	SHGAZHPCJJPHSC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.6026
PSA	37.3
MR	95.2818
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.66383
PM7_Total_Energy_ev	-3425.0932
PM7_Electronic_Energy_ev	-25991.49543
PM7_Dipole_Debye	4.9542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	370.68
PM7_COSMO_Volue_cubic_ang	416.64
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	3.017592803276557
OPENEYE_Name	(2~{E},4~{E},6~{Z},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC(=O)O)C)C
Canonical_SMILES	C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/C1=C(C)CCCC1(C)C
InChI	1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
AuxInfo	1/1/N:17,18,16,19,20,5,13,7,6,12,4,3,14,8,9,10,2,1,11,15,21,22/E:(4,5)(21,22)/F:17,18,16,19,20,5,13,7,6,12,4,3,14,8,9,10,2,1,11,15,22,21/E:(4,5)/rA:50nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;s2;s12;s13;s1s14;s2;s9;s10;s15;s15;d11;s11;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9311,-.0075,0;-3.4641,-2.0025,0;-6.0644,-.5063,0;-7.7964,-.5088,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-5.1991,-.005,0;-2.7195,.8296,0;-2.34,2.6473,0;-7.795,-1.5088,0;-8.6632,-.0101,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.4956,-1.7569,0;-4.3316,-1.0038,0;-6.9319,.4925,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-5.4497,.4276,0;-4.9485,-.4377,0;-4.7664,.2456,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-9.0958,-.2607,0;
Duplicates	DB00523;DB00755;DB00982
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00523.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00523.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00523.sdf