CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08224 (7793)

Formula C₁₈H₂₆O₄

MW 306.4

InChIKey WWSNTLOVYSRDEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.3525

PSA 66.76

MR 84.9586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.06422

PM7_Total_Energy_ev -3743.36187

PM7_Electronic_Energy_ev -29080.17532

PM7_Dipole_Debye 5.82596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev 0.363

PM7_COSMO_Area_square_ang 332.92

PM7_COSMO_Volue_cubic_ang 386.12

PM7_Electron_Affinity_ev -0.363

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 9.12

PM7_Global_Hardness_ev 4.56

PM7_Global_Softness_ev 0.21929824561403508

PM7_Chemical_Potential_ev -4.197

PM7_Electronigativity_ev 4.197

PM7_Back_Donation_Energy_ev -1.14

PM7_Electrophilicity_ev 1.9314483552631578

OPENEYE_Name (4~{R},6~{S})-6-[2-[(1~{S},2~{S},8~{S},8~{a}~{R})-8-hydroxy-2-methyl-1,2,6,7,8,8~{a}-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one

SMILES C1=CC(C(C2C1=CCCC2O)CCC3CC(CC(=O)O3)O)C

Canonical_SMILES O[C@@H]1C[C@H](CC[C@H]2[C@@H](C)C=CC3=CCC[C@@H]([C@H]23)O)OC(=O)C1

InChI 1/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3

InChI_3D 1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1

AuxInfo 1/0/N:16,6,3,8,2,1,18,17,9,7,10,4,13,15,12,14,5,11,21,22,19,20/rA:48cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s3;s5;s6;;s2;s4;s10s11;s7s9;s8s11;s9;s10;s12;s15s17;d5;s5s15;s13;s14;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:1.7391,7.6166,0;1.0923,6.8533,0;3.3711,8.2081,0;2.7258,7.4441,0;-.8675,1.5027,0;4.3606,8.0331,0;-.8675,.4975,0;4.7015,7.0869,0;.8675,.4975,0;1.4343,5.9075,0;3.0666,6.498,0;2.4232,5.7252,0;;4.0528,6.3158,0;.8675,1.5027,0;-.2903,5.6104,0;1.8182,4.0831,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;5.5652,5.4355,0;1.5689,8.0867,0;.6002,6.9418,0;3.201,8.6783,0;4.8532,8.1188,0;4.3613,8.5331,0;-1.0376,.0273,0;-1.36,.5838,0;5.0221,6.7033,0;5.1352,7.3358,0;1.36,.5838,0;1.0376,.0273,0;1.4314,5.4076,0;2.5742,6.5847,0;2.8562,5.4752,0;-.321,-.3833,0;3.8791,5.847,0;1.3597,1.4149,0;-.3751,6.1032,0;-.2054,5.1177,0;-.783,5.5256,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;5.5635,4.9355,0;

Duplicates DB08224

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08224.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08224.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08224.sdf

Formula	C₁₈H₂₆O₄
MW	306.4
InChIKey	WWSNTLOVYSRDEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.3525
PSA	66.76
MR	84.9586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.06422
PM7_Total_Energy_ev	-3743.36187
PM7_Electronic_Energy_ev	-29080.17532
PM7_Dipole_Debye	5.82596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	0.363
PM7_COSMO_Area_square_ang	332.92
PM7_COSMO_Volue_cubic_ang	386.12
PM7_Electron_Affinity_ev	-0.363
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	9.12
PM7_Global_Hardness_ev	4.56
PM7_Global_Softness_ev	0.21929824561403508
PM7_Chemical_Potential_ev	-4.197
PM7_Electronigativity_ev	4.197
PM7_Back_Donation_Energy_ev	-1.14
PM7_Electrophilicity_ev	1.9314483552631578
OPENEYE_Name	(4~{R},6~{S})-6-[2-[(1~{S},2~{S},8~{S},8~{a}~{R})-8-hydroxy-2-methyl-1,2,6,7,8,8~{a}-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	C1=CC(C(C2C1=CCCC2O)CCC3CC(CC(=O)O3)O)C
Canonical_SMILES	O[C@@H]1C[C@H](CC[C@H]2[C@@H](C)C=CC3=CCC[C@@H]([C@H]23)O)OC(=O)C1
InChI	1/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3
InChI_3D	1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1
AuxInfo	1/0/N:16,6,3,8,2,1,18,17,9,7,10,4,13,15,12,14,5,11,21,22,19,20/rA:48cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s3;s5;s6;;s2;s4;s10s11;s7s9;s8s11;s9;s10;s12;s15s17;d5;s5s15;s13;s14;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:1.7391,7.6166,0;1.0923,6.8533,0;3.3711,8.2081,0;2.7258,7.4441,0;-.8675,1.5027,0;4.3606,8.0331,0;-.8675,.4975,0;4.7015,7.0869,0;.8675,.4975,0;1.4343,5.9075,0;3.0666,6.498,0;2.4232,5.7252,0;;4.0528,6.3158,0;.8675,1.5027,0;-.2903,5.6104,0;1.8182,4.0831,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;5.5652,5.4355,0;1.5689,8.0867,0;.6002,6.9418,0;3.201,8.6783,0;4.8532,8.1188,0;4.3613,8.5331,0;-1.0376,.0273,0;-1.36,.5838,0;5.0221,6.7033,0;5.1352,7.3358,0;1.36,.5838,0;1.0376,.0273,0;1.4314,5.4076,0;2.5742,6.5847,0;2.8562,5.4752,0;-.321,-.3833,0;3.8791,5.847,0;1.3597,1.4149,0;-.3751,6.1032,0;-.2054,5.1177,0;-.783,5.5256,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;5.5635,4.9355,0;
Duplicates	DB08224
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08224.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08224.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08224.sdf