CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182682 (97691)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey AHKUFTRUMQKIPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.4616

PSA 46.53

MR 88.8768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.95969

PM7_Total_Energy_ev -3720.7918

PM7_Electronic_Energy_ev -33832.8553

PM7_Dipole_Debye 3.41838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev 1.106

PM7_COSMO_Area_square_ang 302.29

PM7_COSMO_Volue_cubic_ang 395.19

PM7_Electron_Affinity_ev -1.106

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 10.8

PM7_Global_Hardness_ev 5.4

PM7_Global_Softness_ev 0.18518518518518517

PM7_Chemical_Potential_ev -4.294

PM7_Electronigativity_ev 4.294

PM7_Back_Donation_Energy_ev -1.35

PM7_Electrophilicity_ev 1.7072625925925926

OPENEYE_Name (1~{R},2~{S},5~{R},8~{R},9~{R},10~{R},13~{R},17~{S})-9-hydroxy-1,13-dimethyl-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)C)C

Canonical_SMILES C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]1([C@@H]3[C@H]([C@@H]2O)OC(=O)[C@]3(C)CCC1)C

InChI 1/C20H28O3/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3)15(18)14(16(20)21)23-17(19)22/h12-16,21H,1,4-10H2,2-3H3

InChI_3D 1S/C20H28O3/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3)15(18)14(16(20)21)23-17(19)22/h12-16,21H,1,4-10H2,2-3H3/t12-,13+,14-,15+,16+,18-,19-,20+/m1/s1

AuxInfo 1/0/N:3,20,19,5,6,7,9,8,4,10,1,11,12,14,13,15,2,18,16,17,23,21,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;;s6;s5;s5;;s1s6s10;s7;;s13;s14;s2s8s13;s4s10s12s15;s9s12s13;s16;s18;d2;s2s14;s15;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;s20;s23;/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;-.2291,-6.4976,0;.6495,-4.1851,0;-1.3392,-6.0991,0;-1.7487,-4.3648,0;-3.0725,-3.3292,0;-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;-.7289,-6.4826,0;.2706,-6.5125,0;-.2441,-6.9974,0;1.1481,-4.1477,0;.6868,-4.6837,0;.1509,-4.2224,0;-3.4884,-3.0517,0;

Duplicates ChEBI182682

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182682.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182682.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182682.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	AHKUFTRUMQKIPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.4616
PSA	46.53
MR	88.8768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.95969
PM7_Total_Energy_ev	-3720.7918
PM7_Electronic_Energy_ev	-33832.8553
PM7_Dipole_Debye	3.41838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	1.106
PM7_COSMO_Area_square_ang	302.29
PM7_COSMO_Volue_cubic_ang	395.19
PM7_Electron_Affinity_ev	-1.106
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	10.8
PM7_Global_Hardness_ev	5.4
PM7_Global_Softness_ev	0.18518518518518517
PM7_Chemical_Potential_ev	-4.294
PM7_Electronigativity_ev	4.294
PM7_Back_Donation_Energy_ev	-1.35
PM7_Electrophilicity_ev	1.7072625925925926
OPENEYE_Name	(1~{R},2~{S},5~{R},8~{R},9~{R},10~{R},13~{R},17~{S})-9-hydroxy-1,13-dimethyl-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)C)C
Canonical_SMILES	C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]1([C@@H]3[C@H]([C@@H]2O)OC(=O)[C@]3(C)CCC1)C
InChI	1/C20H28O3/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3)15(18)14(16(20)21)23-17(19)22/h12-16,21H,1,4-10H2,2-3H3
InChI_3D	1S/C20H28O3/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3)15(18)14(16(20)21)23-17(19)22/h12-16,21H,1,4-10H2,2-3H3/t12-,13+,14-,15+,16+,18-,19-,20+/m1/s1
AuxInfo	1/0/N:3,20,19,5,6,7,9,8,4,10,1,11,12,14,13,15,2,18,16,17,23,21,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;;s6;s5;s5;;s1s6s10;s7;;s13;s14;s2s8s13;s4s10s12s15;s9s12s13;s16;s18;d2;s2s14;s15;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;s20;s23;/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;-.2291,-6.4976,0;.6495,-4.1851,0;-1.3392,-6.0991,0;-1.7487,-4.3648,0;-3.0725,-3.3292,0;-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;-.7289,-6.4826,0;.2706,-6.5125,0;-.2441,-6.9974,0;1.1481,-4.1477,0;.6868,-4.6837,0;.1509,-4.2224,0;-3.4884,-3.0517,0;
Duplicates	ChEBI182682
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182682.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182682.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182682.sdf