CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03007 (3292)

Formula C₁₈H₂₈O₃

MW 292.42

InChIKey PMTMAFAPLCGXGK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 2

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 3.6

logP 4.5293

PSA 54.37

MR 87.5498

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.03387

PM7_Total_Energy_ev -3475.35035

PM7_Electronic_Energy_ev -24245.66909

PM7_Dipole_Debye 2.70628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 371.13

PM7_COSMO_Volue_cubic_ang 401.42

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 9.349

PM7_Global_Hardness_ev 4.6745

PM7_Global_Softness_ev 0.21392662316825328

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.168625

PM7_Electrophilicity_ev 2.5093049791421542

OPENEYE_Name 8-[(1~{R},5~{R})-4-oxo-5-[(~{E})-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid

SMILES C1=CC(C(C1=O)CC=CCC)CCCCCCCC(=O)O

Canonical_SMILES CC/C=C/C[C@@H]1[C@H](CCCCCCCC(=O)O)C=CC1=O

InChI 1/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3+/t15-,16-/m1/s1

AuxInfo 1/1/N:9,11,5,18,17,16,4,15,14,13,10,12,2,1,7,8,3,6,19,20,21/E:(20,21)/F:9,11,5,18,17,16,4,15,14,13,10,12,2,1,7,8,3,6,19,21,20/rA:49cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;s2;s3s7;;s4s8;s5s9;s6;s7;s12;s13;s14;s15;s16s17;d3;d6;s6;s1;s2;s4;s5;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;1.0014,0,0;-.3065,.9519,0;-.8408,3.026,0;-1.8185,2.816,0;9.3007,-2.6202,0;1.3131,.9519,0;.5007,1.5426,0;-3.1599,4.2994,0;-.17,2.2843,0;-2.4892,3.5577,0;8.3879,-2.212,0;2.9106,.2375,0;7.475,-1.8037,0;3.8235,-.1708,0;6.5621,-1.3955,0;4.7364,-.579,0;5.6493,-.9872,0;-1.2577,1.2606,0;9.4036,-3.6149,0;10.1107,-2.0338,0;-.2944,-.4041,0;1.2948,-.4048,0;-.6873,3.5019,0;-1.9719,2.3401,0;1.5635,1.3847,0;.8349,1.9145,0;-2.7891,4.6347,0;-3.5308,3.964,0;-3.4953,4.6702,0;.2008,2.6197,0;-.5409,1.9489,0;-2.1184,3.893,0;-2.86,3.2223,0;8.1838,-2.6684,0;8.592,-1.7555,0;3.1148,.6939,0;2.7065,-.219,0;7.2709,-2.2602,0;7.6791,-1.3473,0;4.0276,.2857,0;3.6194,-.6272,0;6.358,-1.8519,0;6.7662,-.9391,0;4.9405,-.1226,0;4.5323,-1.0354,0;5.4451,-1.4437,0;5.8534,-.5308,0;10.5672,-2.2379,0;

Duplicates DB03007

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03007.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03007.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03007.sdf

Formula	C₁₈H₂₈O₃
MW	292.42
InChIKey	PMTMAFAPLCGXGK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	2
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	3.6
logP	4.5293
PSA	54.37
MR	87.5498
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.03387
PM7_Total_Energy_ev	-3475.35035
PM7_Electronic_Energy_ev	-24245.66909
PM7_Dipole_Debye	2.70628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	371.13
PM7_COSMO_Volue_cubic_ang	401.42
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	9.349
PM7_Global_Hardness_ev	4.6745
PM7_Global_Softness_ev	0.21392662316825328
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.168625
PM7_Electrophilicity_ev	2.5093049791421542
OPENEYE_Name	8-[(1~{R},5~{R})-4-oxo-5-[(~{E})-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid
SMILES	C1=CC(C(C1=O)CC=CCC)CCCCCCCC(=O)O
Canonical_SMILES	CC/C=C/C[C@@H]1[C@H](CCCCCCCC(=O)O)C=CC1=O
InChI	1/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3+/t15-,16-/m1/s1
AuxInfo	1/1/N:9,11,5,18,17,16,4,15,14,13,10,12,2,1,7,8,3,6,19,20,21/E:(20,21)/F:9,11,5,18,17,16,4,15,14,13,10,12,2,1,7,8,3,6,19,21,20/rA:49cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;s2;s3s7;;s4s8;s5s9;s6;s7;s12;s13;s14;s15;s16s17;d3;d6;s6;s1;s2;s4;s5;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;1.0014,0,0;-.3065,.9519,0;-.8408,3.026,0;-1.8185,2.816,0;9.3007,-2.6202,0;1.3131,.9519,0;.5007,1.5426,0;-3.1599,4.2994,0;-.17,2.2843,0;-2.4892,3.5577,0;8.3879,-2.212,0;2.9106,.2375,0;7.475,-1.8037,0;3.8235,-.1708,0;6.5621,-1.3955,0;4.7364,-.579,0;5.6493,-.9872,0;-1.2577,1.2606,0;9.4036,-3.6149,0;10.1107,-2.0338,0;-.2944,-.4041,0;1.2948,-.4048,0;-.6873,3.5019,0;-1.9719,2.3401,0;1.5635,1.3847,0;.8349,1.9145,0;-2.7891,4.6347,0;-3.5308,3.964,0;-3.4953,4.6702,0;.2008,2.6197,0;-.5409,1.9489,0;-2.1184,3.893,0;-2.86,3.2223,0;8.1838,-2.6684,0;8.592,-1.7555,0;3.1148,.6939,0;2.7065,-.219,0;7.2709,-2.2602,0;7.6791,-1.3473,0;4.0276,.2857,0;3.6194,-.6272,0;6.358,-1.8519,0;6.7662,-.9391,0;4.9405,-.1226,0;4.5323,-1.0354,0;5.4451,-1.4437,0;5.8534,-.5308,0;10.5672,-2.2379,0;
Duplicates	DB03007
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03007.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03007.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03007.sdf