CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08435 (8037)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey VHRUMKCAEVRUBK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 5.0056

PSA 54.37

MR 96.2158

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.05756

PM7_Total_Energy_ev -3720.07388

PM7_Electronic_Energy_ev -30474.88133

PM7_Dipole_Debye 3.85535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 343.66

PM7_COSMO_Volue_cubic_ang 442.13

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.8064691875940286

OPENEYE_Name (~{E})-7-[(1~{S},5~{Z})-5-[(~{E})-oct-2-enylidene]-4-oxo-cyclopent-2-en-1-yl]hept-5-enoic acid

SMILES C1=CC(C(=CC=CCCCCC)C1=O)CC=CCCCC(=O)O

Canonical_SMILES CCCCC/C=C/C=C1/[C@@H](C/C=C/CCCC(=O)O)C=CC1=O

InChI 1/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1

AuxInfo 1/1/N:12,17,20,18,14,7,9,15,8,6,19,13,5,16,2,1,11,4,3,10,21,22,23/E:(22,23)/F:12,17,20,18,14,7,9,15,8,6,19,13,5,16,2,1,11,4,3,10,21,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;s5;w6;;w8;;s2s4;;s8s11;s7;s9;s10;s12;s14;s15s16;s17s18;d3;d10;s10;s1;s2;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;1.0014,0,0;-.3065,.9519,0;.5007,1.5426,0;.4992,2.5426,0;-.3676,3.0413,0;-.3691,4.0413,0;3.8235,-.1708,0;3.9264,-1.1655,0;7.5779,-2.7984,0;1.3131,.9519,0;-4.7031,6.5347,0;2.9106,.2375,0;-1.2359,4.5399,0;4.8393,-1.5737,0;6.665,-2.3902,0;-3.8363,6.036,0;-2.1027,5.0386,0;5.7521,-1.9819,0;-2.9695,5.5373,0;-1.2577,1.2606,0;7.6808,-3.7931,0;8.3879,-2.212,0;-.2944,-.4041,0;1.2948,-.4048,0;.9318,2.7933,0;-.8002,2.7906,0;.0635,4.2919,0;4.2285,.1225,0;3.5214,-1.4587,0;1.5635,1.3847,0;-4.9524,6.1013,0;-4.4538,6.968,0;-5.1365,6.784,0;2.7065,-.219,0;3.1148,.6939,0;-1.4853,4.1066,0;-.9866,4.9733,0;5.0434,-1.1173,0;4.6351,-2.0301,0;6.4609,-2.8466,0;6.8691,-1.9337,0;-3.587,6.4694,0;-4.0856,5.6026,0;-2.3521,4.6052,0;-1.8534,5.472,0;5.9563,-1.5255,0;5.548,-2.4384,0;-2.7202,5.9707,0;-3.2188,5.1039,0;8.8443,-2.4161,0;

Duplicates DB08435

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08435.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08435.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08435.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	VHRUMKCAEVRUBK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	5.0056
PSA	54.37
MR	96.2158
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.05756
PM7_Total_Energy_ev	-3720.07388
PM7_Electronic_Energy_ev	-30474.88133
PM7_Dipole_Debye	3.85535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	343.66
PM7_COSMO_Volue_cubic_ang	442.13
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.8064691875940286
OPENEYE_Name	(~{E})-7-[(1~{S},5~{Z})-5-[(~{E})-oct-2-enylidene]-4-oxo-cyclopent-2-en-1-yl]hept-5-enoic acid
SMILES	C1=CC(C(=CC=CCCCCC)C1=O)CC=CCCCC(=O)O
Canonical_SMILES	CCCCC/C=C/C=C1/[C@@H](C/C=C/CCCC(=O)O)C=CC1=O
InChI	1/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1
AuxInfo	1/1/N:12,17,20,18,14,7,9,15,8,6,19,13,5,16,2,1,11,4,3,10,21,22,23/E:(22,23)/F:12,17,20,18,14,7,9,15,8,6,19,13,5,16,2,1,11,4,3,10,21,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;s5;w6;;w8;;s2s4;;s8s11;s7;s9;s10;s12;s14;s15s16;s17s18;d3;d10;s10;s1;s2;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;1.0014,0,0;-.3065,.9519,0;.5007,1.5426,0;.4992,2.5426,0;-.3676,3.0413,0;-.3691,4.0413,0;3.8235,-.1708,0;3.9264,-1.1655,0;7.5779,-2.7984,0;1.3131,.9519,0;-4.7031,6.5347,0;2.9106,.2375,0;-1.2359,4.5399,0;4.8393,-1.5737,0;6.665,-2.3902,0;-3.8363,6.036,0;-2.1027,5.0386,0;5.7521,-1.9819,0;-2.9695,5.5373,0;-1.2577,1.2606,0;7.6808,-3.7931,0;8.3879,-2.212,0;-.2944,-.4041,0;1.2948,-.4048,0;.9318,2.7933,0;-.8002,2.7906,0;.0635,4.2919,0;4.2285,.1225,0;3.5214,-1.4587,0;1.5635,1.3847,0;-4.9524,6.1013,0;-4.4538,6.968,0;-5.1365,6.784,0;2.7065,-.219,0;3.1148,.6939,0;-1.4853,4.1066,0;-.9866,4.9733,0;5.0434,-1.1173,0;4.6351,-2.0301,0;6.4609,-2.8466,0;6.8691,-1.9337,0;-3.587,6.4694,0;-4.0856,5.6026,0;-2.3521,4.6052,0;-1.8534,5.472,0;5.9563,-1.5255,0;5.548,-2.4384,0;-2.7202,5.9707,0;-3.2188,5.1039,0;8.8443,-2.4161,0;
Duplicates	DB08435
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08435.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08435.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08435.sdf