CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05048 (5329)

Formula C₂₈H₃₈O₆

MW 470.6

InChIKey GSTZHANFXAKPSE-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 5.9051

PSA 100.9

MR 133.315

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.01572

PM7_Total_Energy_ev -5723.9506

PM7_Electronic_Energy_ev -55407.54642

PM7_Dipole_Debye 5.29903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -1.506

PM7_COSMO_Area_square_ang 492.37

PM7_COSMO_Volue_cubic_ang 610.99

PM7_Electron_Affinity_ev 1.506

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -5.447

PM7_Electronigativity_ev 5.447

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 3.764248794722152

OPENEYE_Name (~{E})-4-[5-(1,1-dimethylheptyl)-2-[(1~{S},2~{S},5~{S})-6,6-dimethyl-4-oxo-norpinan-2-yl]-3-hydroxy-phenoxy]-4-oxo-but-2-enoic acid

SMILES c1c(cc(c(c1O)C2CC(=O)C3CC2C3(C)C)OC(=O)C=CC(=O)O)C(C)(C)CCCCCC

Canonical_SMILES CCCCCCC(c1cc(OC(=O)/C=C/C(=O)O)c(c(c1)O)[C@H]1CC(=O)[C@H]2C[C@@H]1C2(C)C)(C)C

InChI 1/C28H38O6/c1-6-7-8-9-12-27(2,3)17-13-22(30)26(23(14-17)34-25(33)11-10-24(31)32)18-15-21(29)20-16-19(18)28(20,4)5/h10-11,13-14,18-20,30H,6-9,12,15-16H2,1-5H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H38O6/c1-6-7-8-9-12-27(2,3)17-13-22(30)26(23(14-17)34-25(33)11-10-24(31)32)18-15-21(29)20-16-19(18)28(20,4)5/h10-11,13-14,18-20,30H,6-9,12,15-16H2,1-5H3,(H,31,32)/b11-10+/t18-,19-,20+/m0/s1

AuxInfo 1/1/N:20,21,22,18,19,23,24,25,26,8,9,27,1,2,12,13,4,14,16,15,7,5,6,10,11,3,28,17,29,32,30,33,31,34/E:(2,3)(4,5)(31,32)/F:20,21,22,18,19,23,24,25,26,8,9,27,1,2,12,13,4,14,16,15,7,5,6,10,11,3,28,17,29,32,33,30,31,34/E:(2,3)(4,5)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w8;s8;s9;s7;;s3s12;s7s13;s13s14;s15s16;s17;s17;;;;s20;s23;s24;s25;s26;s4s21s22s27;d7;d10;d11;s5;s10;s6s11;s1;s2;s8;s9;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;/rC:-1.922,3.9245,0;-.2138,4.2293,0;-.8039,2.5977,0;-1.1591,4.5711,0;-1.7491,2.9395,0;-.0314,3.2408,0;-.5015,-.8686,0;3.3788,3.8494,0;2.6141,3.205,0;4.3192,3.5093,0;1.6737,3.5451,0;;-2.017,0,0;-.5015,.874,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3284,1.134,0;.3337,-1.1127,0;-7.2414,4.4927,0;-.352,5.7324,0;-1.5133,6.5395,0;-6.2572,4.6698,0;-5.273,4.8469,0;-4.2888,5.024,0;-3.3046,5.2011,0;-2.3204,5.3782,0;-1.3362,5.5553,0;-.0015,-1.7346,0;4.4949,2.5249,0;1.498,4.5295,0;-2.5148,2.2963,0;5.0839,4.1537,0;.909,2.9007,0;-2.3922,4.0946,0;.1676,4.5526,0;3.291,4.3416,0;2.702,2.7128,0;.3836,.3207,0;.3827,-.3217,0;-2.3992,-.3224,0;-2.4001,.3213,0;-.0314,1.0442,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.0065,1.5167,0;.6502,.7514,0;.711,1.4559,0;.6538,-.7285,0;.7179,-1.4327,0;.0137,-1.4968,0;-7.1528,4.0006,0;-7.3299,4.9848,0;-7.7334,4.4041,0;-.4406,6.2245,0;-.2635,5.2403,0;.1401,5.821,0;-2.0054,6.451,0;-1.0212,6.6281,0;-1.6019,7.0316,0;-6.3457,5.1619,0;-6.1686,4.1777,0;-5.3615,5.339,0;-5.1844,4.3548,0;-4.3773,5.5161,0;-4.2002,4.5319,0;-3.3931,5.6932,0;-3.216,4.709,0;-2.4089,5.8703,0;-2.2318,4.8861,0;-2.9847,2.467,0;5.5541,3.9836,0;

Duplicates DB05048

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05048.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05048.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05048.sdf

Formula	C₂₈H₃₈O₆
MW	470.6
InChIKey	GSTZHANFXAKPSE-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	5.9051
PSA	100.9
MR	133.315
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.01572
PM7_Total_Energy_ev	-5723.9506
PM7_Electronic_Energy_ev	-55407.54642
PM7_Dipole_Debye	5.29903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-1.506
PM7_COSMO_Area_square_ang	492.37
PM7_COSMO_Volue_cubic_ang	610.99
PM7_Electron_Affinity_ev	1.506
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-5.447
PM7_Electronigativity_ev	5.447
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	3.764248794722152
OPENEYE_Name	(~{E})-4-[5-(1,1-dimethylheptyl)-2-[(1~{S},2~{S},5~{S})-6,6-dimethyl-4-oxo-norpinan-2-yl]-3-hydroxy-phenoxy]-4-oxo-but-2-enoic acid
SMILES	c1c(cc(c(c1O)C2CC(=O)C3CC2C3(C)C)OC(=O)C=CC(=O)O)C(C)(C)CCCCCC
Canonical_SMILES	CCCCCCC(c1cc(OC(=O)/C=C/C(=O)O)c(c(c1)O)[C@H]1CC(=O)[C@H]2C[C@@H]1C2(C)C)(C)C
InChI	1/C28H38O6/c1-6-7-8-9-12-27(2,3)17-13-22(30)26(23(14-17)34-25(33)11-10-24(31)32)18-15-21(29)20-16-19(18)28(20,4)5/h10-11,13-14,18-20,30H,6-9,12,15-16H2,1-5H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H38O6/c1-6-7-8-9-12-27(2,3)17-13-22(30)26(23(14-17)34-25(33)11-10-24(31)32)18-15-21(29)20-16-19(18)28(20,4)5/h10-11,13-14,18-20,30H,6-9,12,15-16H2,1-5H3,(H,31,32)/b11-10+/t18-,19-,20+/m0/s1
AuxInfo	1/1/N:20,21,22,18,19,23,24,25,26,8,9,27,1,2,12,13,4,14,16,15,7,5,6,10,11,3,28,17,29,32,30,33,31,34/E:(2,3)(4,5)(31,32)/F:20,21,22,18,19,23,24,25,26,8,9,27,1,2,12,13,4,14,16,15,7,5,6,10,11,3,28,17,29,32,33,30,31,34/E:(2,3)(4,5)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w8;s8;s9;s7;;s3s12;s7s13;s13s14;s15s16;s17;s17;;;;s20;s23;s24;s25;s26;s4s21s22s27;d7;d10;d11;s5;s10;s6s11;s1;s2;s8;s9;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;/rC:-1.922,3.9245,0;-.2138,4.2293,0;-.8039,2.5977,0;-1.1591,4.5711,0;-1.7491,2.9395,0;-.0314,3.2408,0;-.5015,-.8686,0;3.3788,3.8494,0;2.6141,3.205,0;4.3192,3.5093,0;1.6737,3.5451,0;;-2.017,0,0;-.5015,.874,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3284,1.134,0;.3337,-1.1127,0;-7.2414,4.4927,0;-.352,5.7324,0;-1.5133,6.5395,0;-6.2572,4.6698,0;-5.273,4.8469,0;-4.2888,5.024,0;-3.3046,5.2011,0;-2.3204,5.3782,0;-1.3362,5.5553,0;-.0015,-1.7346,0;4.4949,2.5249,0;1.498,4.5295,0;-2.5148,2.2963,0;5.0839,4.1537,0;.909,2.9007,0;-2.3922,4.0946,0;.1676,4.5526,0;3.291,4.3416,0;2.702,2.7128,0;.3836,.3207,0;.3827,-.3217,0;-2.3992,-.3224,0;-2.4001,.3213,0;-.0314,1.0442,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.0065,1.5167,0;.6502,.7514,0;.711,1.4559,0;.6538,-.7285,0;.7179,-1.4327,0;.0137,-1.4968,0;-7.1528,4.0006,0;-7.3299,4.9848,0;-7.7334,4.4041,0;-.4406,6.2245,0;-.2635,5.2403,0;.1401,5.821,0;-2.0054,6.451,0;-1.0212,6.6281,0;-1.6019,7.0316,0;-6.3457,5.1619,0;-6.1686,4.1777,0;-5.3615,5.339,0;-5.1844,4.3548,0;-4.3773,5.5161,0;-4.2002,4.5319,0;-3.3931,5.6932,0;-3.216,4.709,0;-2.4089,5.8703,0;-2.2318,4.8861,0;-2.9847,2.467,0;5.5541,3.9836,0;
Duplicates	DB05048
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05048.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05048.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05048.sdf