CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182585 (97633)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey RDUNXXWNAKBVER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 8

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 2.16

logP 2.434

PSA 66.76

MR 90.0386

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.8116

PM7_Total_Energy_ev -4015.96301

PM7_Electronic_Energy_ev -36077.44691

PM7_Dipole_Debye 3.49066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.886

PM7_LUMO_Energy_ev 0.742

PM7_COSMO_Area_square_ang 312.1

PM7_COSMO_Volue_cubic_ang 403.49

PM7_Electron_Affinity_ev -0.742

PM7_Ionization_Energy_ev 9.886

PM7_Energy_Gap_ev 10.628

PM7_Global_Hardness_ev 5.314

PM7_Global_Softness_ev 0.1881821603312006

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -1.3285

PM7_Electrophilicity_ev 1.9668031614602937

OPENEYE_Name (1~{S},2~{S},5~{R},8~{R},9~{R},10~{R},13~{R},17~{S})-9-hydroxy-13-(hydroxymethyl)-1-methyl-6-methylene-11-oxapentacyclo[8.6.1.1^{5,8}.0^{2,8}.0^{13,17}]octadecan-12-one

SMILES C1(=C)CC23CC1CCC2C4(CCCC5(C4C(C3O)OC5=O)CO)C

Canonical_SMILES OC[C@]12CCC[C@@]3([C@@H]2[C@@H](OC1=O)[C@H](O)[C@@]12[C@H]3CC[C@H](C2)C(=C)C1)C

InChI 1/C20H28O4/c1-11-8-20-9-12(11)4-5-13(20)18(2)6-3-7-19(10-21)15(18)14(16(20)22)24-17(19)23/h12-16,21-22H,1,3-10H2,2H3

InChI_3D 1S/C20H28O4/c1-11-8-20-9-12(11)4-5-13(20)18(2)6-3-7-19(10-21)15(18)14(16(20)22)24-17(19)23/h12-16,21-22H,1,3-10H2,2H3/t12-,13+,14-,15+,16+,18+,19+,20+/m1/s1

AuxInfo 1/0/N:3,19,5,6,7,9,8,4,10,20,1,11,12,14,13,15,2,18,16,17,24,23,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;;s6;s5;s5;;s1s6s10;s7;;s13;s14;s2s8s13;s4s10s12s15;s9s12s13;s18;s16;d2;s2s14;s15;s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s23;s24;/rC:;-1.1021,-5.1276,0;-.5878,.809,0;-.309,-.9511,0;1.5504,-4.6189,0;1.6235,-.7818,0;1.401,-1.7568,0;.7242,-5.1823,0;1.4757,-3.6217,0;1.309,-.9511,0;1,0,0;.5,-2.1906,0;-.2515,-3.7512,0;-1.223,-3.5141,0;-1.5034,-2.5542,0;-.1768,-4.7484,0;.5,-1.5388,0;.5747,-3.1878,0;.6495,-4.1851,0;-.2291,-6.4976,0;-1.3392,-6.0991,0;-1.7487,-4.3648,0;-3.0725,-3.3292,0;-.259,-7.4971,0;-1.085,.7568,0;-.3844,1.2658,0;-.559,-1.3841,0;-.7658,-.7477,0;2.035,-4.4956,0;1.7561,-5.0747,0;1.9352,-.3909,0;2.074,-.9988,0;1.901,-1.7568,0;1.5122,-2.2442,0;1.0733,-5.5402,0;.4323,-5.5882,0;1.6111,-3.1404,0;1.9732,-3.6715,0;1.7658,-.7477,0;1.559,-1.3841,0;1.2169,.4505,0;.0869,-2.4723,0;-.3917,-3.2712,0;-1.7185,-3.447,0;-1.7993,-2.1512,0;1.1481,-4.1477,0;.6868,-4.6837,0;.1509,-4.2224,0;.2706,-6.5125,0;-.7289,-6.4826,0;-3.4884,-3.0517,0;.1663,-7.76,0;

Duplicates ChEBI182585;ChEBI190318_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182585.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182585.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182585.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	RDUNXXWNAKBVER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	8
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	2.16
logP	2.434
PSA	66.76
MR	90.0386
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.8116
PM7_Total_Energy_ev	-4015.96301
PM7_Electronic_Energy_ev	-36077.44691
PM7_Dipole_Debye	3.49066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.886
PM7_LUMO_Energy_ev	0.742
PM7_COSMO_Area_square_ang	312.1
PM7_COSMO_Volue_cubic_ang	403.49
PM7_Electron_Affinity_ev	-0.742
PM7_Ionization_Energy_ev	9.886
PM7_Energy_Gap_ev	10.628
PM7_Global_Hardness_ev	5.314
PM7_Global_Softness_ev	0.1881821603312006
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-1.3285
PM7_Electrophilicity_ev	1.9668031614602937
OPENEYE_Name	(1~{S},2~{S},5~{R},8~{R},9~{R},10~{R},13~{R},17~{S})-9-hydroxy-13-(hydroxymethyl)-1-methyl-6-methylene-11-oxapentacyclo[8.6.1.1^{5,8}.0^{2,8}.0^{13,17}]octadecan-12-one
SMILES	C1(=C)CC23CC1CCC2C4(CCCC5(C4C(C3O)OC5=O)CO)C
Canonical_SMILES	OC[C@]12CCC[C@@]3([C@@H]2[C@@H](OC1=O)[C@H](O)[C@@]12[C@H]3CC[C@H](C2)C(=C)C1)C
InChI	1/C20H28O4/c1-11-8-20-9-12(11)4-5-13(20)18(2)6-3-7-19(10-21)15(18)14(16(20)22)24-17(19)23/h12-16,21-22H,1,3-10H2,2H3
InChI_3D	1S/C20H28O4/c1-11-8-20-9-12(11)4-5-13(20)18(2)6-3-7-19(10-21)15(18)14(16(20)22)24-17(19)23/h12-16,21-22H,1,3-10H2,2H3/t12-,13+,14-,15+,16+,18+,19+,20+/m1/s1
AuxInfo	1/0/N:3,19,5,6,7,9,8,4,10,20,1,11,12,14,13,15,2,18,16,17,24,23,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;;s6;s5;s5;;s1s6s10;s7;;s13;s14;s2s8s13;s4s10s12s15;s9s12s13;s18;s16;d2;s2s14;s15;s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s23;s24;/rC:;-1.1021,-5.1276,0;-.5878,.809,0;-.309,-.9511,0;1.5504,-4.6189,0;1.6235,-.7818,0;1.401,-1.7568,0;.7242,-5.1823,0;1.4757,-3.6217,0;1.309,-.9511,0;1,0,0;.5,-2.1906,0;-.2515,-3.7512,0;-1.223,-3.5141,0;-1.5034,-2.5542,0;-.1768,-4.7484,0;.5,-1.5388,0;.5747,-3.1878,0;.6495,-4.1851,0;-.2291,-6.4976,0;-1.3392,-6.0991,0;-1.7487,-4.3648,0;-3.0725,-3.3292,0;-.259,-7.4971,0;-1.085,.7568,0;-.3844,1.2658,0;-.559,-1.3841,0;-.7658,-.7477,0;2.035,-4.4956,0;1.7561,-5.0747,0;1.9352,-.3909,0;2.074,-.9988,0;1.901,-1.7568,0;1.5122,-2.2442,0;1.0733,-5.5402,0;.4323,-5.5882,0;1.6111,-3.1404,0;1.9732,-3.6715,0;1.7658,-.7477,0;1.559,-1.3841,0;1.2169,.4505,0;.0869,-2.4723,0;-.3917,-3.2712,0;-1.7185,-3.447,0;-1.7993,-2.1512,0;1.1481,-4.1477,0;.6868,-4.6837,0;.1509,-4.2224,0;.2706,-6.5125,0;-.7289,-6.4826,0;-3.4884,-3.0517,0;.1663,-7.76,0;
Duplicates	ChEBI182585;ChEBI190318_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182585.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182585.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182585.sdf