CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05767 (5556)

Formula C₂₀H₃₀O₅

MW 350.45

InChIKey BOJKULTULYSRAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.9626

PSA 86.99

MR 95.2144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.05284

PM7_Total_Energy_ev -4337.56659

PM7_Electronic_Energy_ev -36935.75723

PM7_Dipole_Debye 4.63091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 355.14

PM7_COSMO_Volue_cubic_ang 442.06

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 9.564

PM7_Global_Hardness_ev 4.782

PM7_Global_Softness_ev 0.20911752404851527

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -1.1955

PM7_Electrophilicity_ev 2.8109812839815977

OPENEYE_Name (3~{E},4~{S})-3-[2-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one

SMILES C1(=CCC2C(=C)CCC3C2(CCC(C3(C)CO)O)C)C(=O)OCC1O

Canonical_SMILES OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1[C@H](O)COC1=O)C

InChI 1/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3

InChI_3D 1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1

AuxInfo 1/0/N:4,17,18,6,5,19,7,8,9,10,20,3,1,12,11,13,14,2,15,16,25,23,24,21,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;w1;s3;s6;;s8;;s1s10;s3;s7;s8;s9s12s13;s13s14;s15;s16;s5s12;s16;d2;s2s10;s11;s14;s20;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:;-.3065,.9518,0;-3.4744,-.153,0;-3.5401,.8448,0;-.5888,-.8082,0;-4.3097,-.7131,0;-4.2481,-1.7168,0;-1.5409,-3.0402,0;-1.6099,-2.0377,0;1.3133,.9518,0;1.0015,0,0;-2.5776,-.5966,0;-3.3429,-2.1548,0;-2.3769,-3.5992,0;-2.5069,-1.5957,0;-3.2818,-3.1558,0;-3.405,-1.1559,0;-5.021,-2.9615,0;-1.5832,-.7024,0;-3.7712,-4.8359,0;-1.2577,1.2604,0;.5008,1.5426,0;2.7127,-.3666,0;-1.1654,-4.8621,0;-4.0509,-5.796,0;-3.1244,1.1227,0;-3.9886,1.0659,0;-.3861,-1.2653,0;-4.511,-.2554,0;-4.7956,-.8309,0;-4.7451,-1.6622,0;-4.3863,-2.1973,0;-1.339,-3.4976,0;-1.0555,-2.9203,0;-1.1127,-2.091,0;-1.4706,-1.5575,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.4382,-.1164,0;-2.895,-2.3768,0;-2.6719,-4.003,0;-3.6249,-1.605,0;-3.1851,-.7069,0;-3.8541,-.936,0;-4.9655,-2.4646,0;-5.0765,-3.4584,0;-5.5179,-2.906,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-4.2513,-4.6961,0;-3.2912,-4.9758,0;2.8664,-.8424,0;-1.3049,-5.3423,0;-4.5366,-5.9149,0;

Duplicates DB05767

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05767.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05767.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05767.sdf

Formula	C₂₀H₃₀O₅
MW	350.45
InChIKey	BOJKULTULYSRAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.9626
PSA	86.99
MR	95.2144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.05284
PM7_Total_Energy_ev	-4337.56659
PM7_Electronic_Energy_ev	-36935.75723
PM7_Dipole_Debye	4.63091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	355.14
PM7_COSMO_Volue_cubic_ang	442.06
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	9.564
PM7_Global_Hardness_ev	4.782
PM7_Global_Softness_ev	0.20911752404851527
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-1.1955
PM7_Electrophilicity_ev	2.8109812839815977
OPENEYE_Name	(3~{E},4~{S})-3-[2-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one
SMILES	C1(=CCC2C(=C)CCC3C2(CCC(C3(C)CO)O)C)C(=O)OCC1O
Canonical_SMILES	OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1[C@H](O)COC1=O)C
InChI	1/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3
InChI_3D	1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1
AuxInfo	1/0/N:4,17,18,6,5,19,7,8,9,10,20,3,1,12,11,13,14,2,15,16,25,23,24,21,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;w1;s3;s6;;s8;;s1s10;s3;s7;s8;s9s12s13;s13s14;s15;s16;s5s12;s16;d2;s2s10;s11;s14;s20;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:;-.3065,.9518,0;-3.4744,-.153,0;-3.5401,.8448,0;-.5888,-.8082,0;-4.3097,-.7131,0;-4.2481,-1.7168,0;-1.5409,-3.0402,0;-1.6099,-2.0377,0;1.3133,.9518,0;1.0015,0,0;-2.5776,-.5966,0;-3.3429,-2.1548,0;-2.3769,-3.5992,0;-2.5069,-1.5957,0;-3.2818,-3.1558,0;-3.405,-1.1559,0;-5.021,-2.9615,0;-1.5832,-.7024,0;-3.7712,-4.8359,0;-1.2577,1.2604,0;.5008,1.5426,0;2.7127,-.3666,0;-1.1654,-4.8621,0;-4.0509,-5.796,0;-3.1244,1.1227,0;-3.9886,1.0659,0;-.3861,-1.2653,0;-4.511,-.2554,0;-4.7956,-.8309,0;-4.7451,-1.6622,0;-4.3863,-2.1973,0;-1.339,-3.4976,0;-1.0555,-2.9203,0;-1.1127,-2.091,0;-1.4706,-1.5575,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.4382,-.1164,0;-2.895,-2.3768,0;-2.6719,-4.003,0;-3.6249,-1.605,0;-3.1851,-.7069,0;-3.8541,-.936,0;-4.9655,-2.4646,0;-5.0765,-3.4584,0;-5.5179,-2.906,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-4.2513,-4.6961,0;-3.2912,-4.9758,0;2.8664,-.8424,0;-1.3049,-5.3423,0;-4.5366,-5.9149,0;
Duplicates	DB05767
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05767.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05767.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05767.sdf