CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00227 (169)

Formula C₂₄H₃₆O₅

MW 404.55

InChIKey PCZOHLXUXFIOCF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.1955

PSA 72.83

MR 113.924

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.91878

PM7_Total_Energy_ev -4911.57972

PM7_Electronic_Energy_ev -46361.5134

PM7_Dipole_Debye 5.85193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev 0.356

PM7_COSMO_Area_square_ang 413.13

PM7_COSMO_Volue_cubic_ang 531.37

PM7_Electron_Affinity_ev -0.356

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -4.2115

PM7_Electronigativity_ev 4.2115

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 1.9416236726874658

OPENEYE_Name [(1~{S},3~{R},7~{S},8~{S},8~{a}~{R})-8-[2-[(2~{R},4~{R})-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8~{a}-hexahydronaphthalen-1-yl] (2~{S})-2-methylbutanoate

SMILES C1=CC(C(C2C1=CC(CC2OC(=O)C(C)CC)C)CCC3CC(CC(=O)O3)O)C

Canonical_SMILES CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C

InChI 1/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3

InChI_3D 1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

AuxInfo 1/0/N:19,18,20,17,23,2,1,22,21,3,8,9,7,11,24,10,4,14,16,13,15,5,12,6,28,25,26,27,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s5;;;s2;s3s8;s4;s10s12;s7s9;s8s12;s9;s10;s11;;;s13;s16s21;s19;s6s20s23;d5;d6;s5s16;s14;s6s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;/rC:3.9116,6.0169,0;3.9086,5.0164,0;3.0535,7.5258,0;3.0489,6.5258,0;-.8675,1.5027,0;-.28,4.7133,0;-.8675,.4975,0;1.3137,7.5358,0;.8675,.4975,0;3.0347,4.5186,0;2.187,8.0347,0;2.1756,6.0269,0;2.1639,5.0215,0;;1.307,6.5282,0;.8675,1.5027,0;4.1543,3.1736,0;1.0695,9.3814,0;-2.2037,7.0154,0;-1.6886,4.8394,0;1.5589,3.3794,0;1.2132,2.441,0;-1.5625,6.248,0;-.9212,5.4807,0;-1.735,2.0001,0;-.624,3.7743,0;0,2.0104,0;1.1236,-1.3417,0;.7051,4.8849,0;4.3462,6.2642,0;4.3405,4.7645,0;3.488,7.7732,0;-1.0376,.0273,0;-1.36,.5838,0;.8208,7.4519,0;1.1452,8.0066,0;1.36,.5838,0;1.0376,.0273,0;2.7126,4.1363,0;2.5108,8.4156,0;2.6066,5.7734,0;1.6722,5.1121,0;-.321,-.3833,0;.815,6.6171,0;1.3597,1.4149,0;3.77,2.8538,0;4.5386,3.4935,0;4.4742,2.7894,0;1.4543,9.7007,0;.6847,9.0622,0;.7502,9.7662,0;-2.5873,6.6948,0;-1.82,7.336,0;-2.5243,7.3991,0;-1.368,4.4558,0;-2.0092,5.2231,0;-2.0723,4.5188,0;2.0281,3.2065,0;1.0898,3.5522,0;1.6824,2.2682,0;.744,2.6139,0;-1.1788,6.5686,0;-1.9461,5.9274,0;-.5376,5.8013,0;.9521,-1.8113,0;

Duplicates DB00227

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00227.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00227.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00227.sdf

Formula	C₂₄H₃₆O₅
MW	404.55
InChIKey	PCZOHLXUXFIOCF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.1955
PSA	72.83
MR	113.924
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.91878
PM7_Total_Energy_ev	-4911.57972
PM7_Electronic_Energy_ev	-46361.5134
PM7_Dipole_Debye	5.85193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	0.356
PM7_COSMO_Area_square_ang	413.13
PM7_COSMO_Volue_cubic_ang	531.37
PM7_Electron_Affinity_ev	-0.356
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-4.2115
PM7_Electronigativity_ev	4.2115
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	1.9416236726874658
OPENEYE_Name	[(1~{S},3~{R},7~{S},8~{S},8~{a}~{R})-8-[2-[(2~{R},4~{R})-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8~{a}-hexahydronaphthalen-1-yl] (2~{S})-2-methylbutanoate
SMILES	C1=CC(C(C2C1=CC(CC2OC(=O)C(C)CC)C)CCC3CC(CC(=O)O3)O)C
Canonical_SMILES	CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C
InChI	1/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3
InChI_3D	1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
AuxInfo	1/0/N:19,18,20,17,23,2,1,22,21,3,8,9,7,11,24,10,4,14,16,13,15,5,12,6,28,25,26,27,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s5;;;s2;s3s8;s4;s10s12;s7s9;s8s12;s9;s10;s11;;;s13;s16s21;s19;s6s20s23;d5;d6;s5s16;s14;s6s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;/rC:3.9116,6.0169,0;3.9086,5.0164,0;3.0535,7.5258,0;3.0489,6.5258,0;-.8675,1.5027,0;-.28,4.7133,0;-.8675,.4975,0;1.3137,7.5358,0;.8675,.4975,0;3.0347,4.5186,0;2.187,8.0347,0;2.1756,6.0269,0;2.1639,5.0215,0;;1.307,6.5282,0;.8675,1.5027,0;4.1543,3.1736,0;1.0695,9.3814,0;-2.2037,7.0154,0;-1.6886,4.8394,0;1.5589,3.3794,0;1.2132,2.441,0;-1.5625,6.248,0;-.9212,5.4807,0;-1.735,2.0001,0;-.624,3.7743,0;0,2.0104,0;1.1236,-1.3417,0;.7051,4.8849,0;4.3462,6.2642,0;4.3405,4.7645,0;3.488,7.7732,0;-1.0376,.0273,0;-1.36,.5838,0;.8208,7.4519,0;1.1452,8.0066,0;1.36,.5838,0;1.0376,.0273,0;2.7126,4.1363,0;2.5108,8.4156,0;2.6066,5.7734,0;1.6722,5.1121,0;-.321,-.3833,0;.815,6.6171,0;1.3597,1.4149,0;3.77,2.8538,0;4.5386,3.4935,0;4.4742,2.7894,0;1.4543,9.7007,0;.6847,9.0622,0;.7502,9.7662,0;-2.5873,6.6948,0;-1.82,7.336,0;-2.5243,7.3991,0;-1.368,4.4558,0;-2.0092,5.2231,0;-2.0723,4.5188,0;2.0281,3.2065,0;1.0898,3.5522,0;1.6824,2.2682,0;.744,2.6139,0;-1.1788,6.5686,0;-1.9461,5.9274,0;-.5376,5.8013,0;.9521,-1.8113,0;
Duplicates	DB00227
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00227.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00227.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00227.sdf