CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04886 (5245)

Formula C₂₂H₂₆O₅

MW 370.44

InChIKey NIDRYBLTWYFCFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.3801

PSA 68.9

MR 106.112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.35939

PM7_Total_Energy_ev -4529.96623

PM7_Electronic_Energy_ev -39375.65044

PM7_Dipole_Debye 6.88922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 370.28

PM7_COSMO_Volue_cubic_ang 447.56

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 2.845286922890984

OPENEYE_Name (16~{R},17~{S},18~{S})-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.0^{2,7}.0^{8,13}]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one

SMILES c12c(c3c(c4c1OC(C(C4O)C)C)oc(=O)cc3CCC)OC(C=C2)(C)C

Canonical_SMILES CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@@H]([C@H](O1)C)C

InChI 1/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3

InChI_3D 1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1

AuxInfo 1/0/N:20,16,17,18,19,22,21,7,9,8,13,14,10,1,11,2,3,12,5,4,6,15,23,27,25,24,26/E:(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;;d7;s2d8;s8;s3;s12;s13;s9;s13;s14;s15;s15;;s10;s20s21;d11;s6s11;s5s14;s4s15;s12;s7;s8;s9;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;/rC:2.6161,-1.5133,0;3.4864,-.005,0;1.749,-.0019,0;3.4901,-1.0124,0;1.7461,-1.013,0;2.615,.4982,0;2.6142,-2.5184,0;4.3544,1.5042,0;3.4854,-3.0237,0;4.3555,.4981,0;3.4771,2.0051,0;.8762,.5038,0;;.002,-1.0149,0;4.3602,-2.5166,0;-1.7232,-.3051,0;-.3377,-1.9554,0;5.3446,-2.3409,0;4.9619,-4.1599,0;6.9552,-.999,0;5.2221,-.0009,0;6.0887,-.5,0;3.4719,3.0051,0;2.6117,1.4991,0;.8756,-1.5161,0;4.3579,-1.5132,0;-.2464,1.8463,0;2.1807,-2.7676,0;4.7867,1.7555,0;3.4853,-3.5237,0;1.1982,.8863,0;-.1708,.4699,0;-.4906,-.9292,0;-1.636,-.7975,0;-1.8104,.1872,0;-2.2155,-.3923,0;.1326,-2.1253,0;-.5075,-2.4257,0;-.808,-1.7856,0;5.2568,-1.8487,0;5.4325,-2.8331,0;5.8369,-2.253,0;5.4314,-3.988,0;4.4924,-4.3318,0;5.1338,-4.6294,0;7.2048,-.5657,0;6.7057,-1.4323,0;7.3885,-1.2485,0;5.4716,.4324,0;4.9726,-.4342,0;5.8391,-.9333,0;6.3382,-.0667,0;-.0746,2.3158,0;

Duplicates DB04886

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04886.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04886.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04886.sdf

Formula	C₂₂H₂₆O₅
MW	370.44
InChIKey	NIDRYBLTWYFCFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.3801
PSA	68.9
MR	106.112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.35939
PM7_Total_Energy_ev	-4529.96623
PM7_Electronic_Energy_ev	-39375.65044
PM7_Dipole_Debye	6.88922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	370.28
PM7_COSMO_Volue_cubic_ang	447.56
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	2.845286922890984
OPENEYE_Name	(16~{R},17~{S},18~{S})-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.0^{2,7}.0^{8,13}]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
SMILES	c12c(c3c(c4c1OC(C(C4O)C)C)oc(=O)cc3CCC)OC(C=C2)(C)C
Canonical_SMILES	CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@@H]([C@H](O1)C)C
InChI	1/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3
InChI_3D	1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1
AuxInfo	1/0/N:20,16,17,18,19,22,21,7,9,8,13,14,10,1,11,2,3,12,5,4,6,15,23,27,25,24,26/E:(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;;d7;s2d8;s8;s3;s12;s13;s9;s13;s14;s15;s15;;s10;s20s21;d11;s6s11;s5s14;s4s15;s12;s7;s8;s9;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;/rC:2.6161,-1.5133,0;3.4864,-.005,0;1.749,-.0019,0;3.4901,-1.0124,0;1.7461,-1.013,0;2.615,.4982,0;2.6142,-2.5184,0;4.3544,1.5042,0;3.4854,-3.0237,0;4.3555,.4981,0;3.4771,2.0051,0;.8762,.5038,0;;.002,-1.0149,0;4.3602,-2.5166,0;-1.7232,-.3051,0;-.3377,-1.9554,0;5.3446,-2.3409,0;4.9619,-4.1599,0;6.9552,-.999,0;5.2221,-.0009,0;6.0887,-.5,0;3.4719,3.0051,0;2.6117,1.4991,0;.8756,-1.5161,0;4.3579,-1.5132,0;-.2464,1.8463,0;2.1807,-2.7676,0;4.7867,1.7555,0;3.4853,-3.5237,0;1.1982,.8863,0;-.1708,.4699,0;-.4906,-.9292,0;-1.636,-.7975,0;-1.8104,.1872,0;-2.2155,-.3923,0;.1326,-2.1253,0;-.5075,-2.4257,0;-.808,-1.7856,0;5.2568,-1.8487,0;5.4325,-2.8331,0;5.8369,-2.253,0;5.4314,-3.988,0;4.4924,-4.3318,0;5.1338,-4.6294,0;7.2048,-.5657,0;6.7057,-1.4323,0;7.3885,-1.2485,0;5.4716,.4324,0;4.9726,-.4342,0;5.8391,-.9333,0;6.3382,-.0667,0;-.0746,2.3158,0;
Duplicates	DB04886
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04886.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04886.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04886.sdf