CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182711 (97709)

Formula C₂₀H₃₄O₃

MW 322.49

InChIKey JSPPQWVTDRBUIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.8982

PSA 57.53

MR 97.7536

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.89376

PM7_Total_Energy_ev -3802.42661

PM7_Electronic_Energy_ev -31510.92581

PM7_Dipole_Debye 5.73787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev 0.111

PM7_COSMO_Area_square_ang 383.44

PM7_COSMO_Volue_cubic_ang 451.99

PM7_Electron_Affinity_ev -0.111

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -4.4465

PM7_Electronigativity_ev 4.4465

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 2.169101727921009

OPENEYE_Name (2~{R},3~{R},4~{S},6~{R})-6-ethyl-3-hydroxy-3-[(1~{E},3~{E},5~{R},6~{S})-6-hydroxy-3,5-dimethyl-octa-1,3-dienyl]-2,4-dimethyl-cyclohexanone

SMILES C1(=O)C(CC(C(C1C)(C=CC(=CC(C)C(CC)O)C)O)C)CC

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

InChI 1/C20H34O3/c1-7-17-12-15(5)20(23,16(6)19(17)22)10-9-13(3)11-14(4)18(21)8-2/h9-11,14-18,21,23H,7-8,12H2,1-6H3

InChI_3D 1S/C20H34O3/c1-7-17-12-15(5)20(23,16(6)19(17)22)10-9-13(3)11-14(4)18(21)8-2/h9-11,14-18,21,23H,7-8,12H2,1-6H3/b10-9+,13-11+/t14-,15+,16+,17-,18+,20+/m1/s1

AuxInfo 1/0/N:14,15,11,16,13,12,17,18,2,3,4,6,5,19,9,8,7,20,1,10,23,21,22/rA:57cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s2w4;;s1s6;s1;s6;s3s8s9;s5;s8;s9;;;;s7s14;s15;s4s16;s18s19;d1;s10;s20;s2;s3;s4;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;/rC:.8675,-.4975,0;4.1021,1.4627,0;3.4578,.6979,0;5.7309,2.0519,0;5.0866,1.2871,0;0,1.0052,0;;1.735,0,0;.8675,1.5129,0;1.735,1.0052,0;5.4267,.3468,0;2.3304,-1.6456,0;-.26,2.8513,0;-.6804,-1.8807,0;4.3702,5.8134,0;6.3311,3.3324,0;-.3402,-.9404,0;4.7104,4.873,0;5.3907,2.9923,0;5.0505,3.9326,0;.8675,-1.4975,0;2.34,2.6473,0;4.1102,3.5925,0;3.932,1.9329,0;3.6279,.2277,0;6.2231,1.9641,0;-.4922,.9174,0;-.1729,1.4744,0;-.4925,.0863,0;2.2275,.0863,0;1.1896,1.8953,0;5.8969,.5168,0;4.9566,.1767,0;5.5968,-.1234,0;2.8005,-1.4755,0;1.8602,-1.8157,0;2.5005,-2.1158,0;.1224,3.1734,0;-.6424,2.5291,0;-.5822,3.2337,0;-.2102,-2.0508,0;-1.1506,-1.7106,0;-.8505,-2.3509,0;4.8404,5.9834,0;3.9,5.6433,0;4.2001,6.2835,0;6.5011,2.8622,0;6.161,3.8026,0;6.8012,3.5025,0;.13,-1.1105,0;-.8104,-.7703,0;4.2402,4.7029,0;5.1805,5.0431,0;4.9205,2.8222,0;5.5207,4.1027,0;2.0201,3.0316,0;3.7278,3.9146,0;

Duplicates ChEBI182711

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182711.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182711.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182711.sdf

Formula	C₂₀H₃₄O₃
MW	322.49
InChIKey	JSPPQWVTDRBUIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.8982
PSA	57.53
MR	97.7536
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.89376
PM7_Total_Energy_ev	-3802.42661
PM7_Electronic_Energy_ev	-31510.92581
PM7_Dipole_Debye	5.73787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	0.111
PM7_COSMO_Area_square_ang	383.44
PM7_COSMO_Volue_cubic_ang	451.99
PM7_Electron_Affinity_ev	-0.111
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-4.4465
PM7_Electronigativity_ev	4.4465
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	2.169101727921009
OPENEYE_Name	(2~{R},3~{R},4~{S},6~{R})-6-ethyl-3-hydroxy-3-[(1~{E},3~{E},5~{R},6~{S})-6-hydroxy-3,5-dimethyl-octa-1,3-dienyl]-2,4-dimethyl-cyclohexanone
SMILES	C1(=O)C(CC(C(C1C)(C=CC(=CC(C)C(CC)O)C)O)C)CC
Canonical_SMILES	CC[C@@H]([C@@H](/C=C(/C=C/[C@]1(O)[C@@H](C)C[C@H](C(=O)[C@@H]1C)CC)C)C)O
InChI	1/C20H34O3/c1-7-17-12-15(5)20(23,16(6)19(17)22)10-9-13(3)11-14(4)18(21)8-2/h9-11,14-18,21,23H,7-8,12H2,1-6H3
InChI_3D	1S/C20H34O3/c1-7-17-12-15(5)20(23,16(6)19(17)22)10-9-13(3)11-14(4)18(21)8-2/h9-11,14-18,21,23H,7-8,12H2,1-6H3/b10-9+,13-11+/t14-,15+,16+,17-,18+,20+/m1/s1
AuxInfo	1/0/N:14,15,11,16,13,12,17,18,2,3,4,6,5,19,9,8,7,20,1,10,23,21,22/rA:57cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s2w4;;s1s6;s1;s6;s3s8s9;s5;s8;s9;;;;s7s14;s15;s4s16;s18s19;d1;s10;s20;s2;s3;s4;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;/rC:.8675,-.4975,0;4.1021,1.4627,0;3.4578,.6979,0;5.7309,2.0519,0;5.0866,1.2871,0;0,1.0052,0;;1.735,0,0;.8675,1.5129,0;1.735,1.0052,0;5.4267,.3468,0;2.3304,-1.6456,0;-.26,2.8513,0;-.6804,-1.8807,0;4.3702,5.8134,0;6.3311,3.3324,0;-.3402,-.9404,0;4.7104,4.873,0;5.3907,2.9923,0;5.0505,3.9326,0;.8675,-1.4975,0;2.34,2.6473,0;4.1102,3.5925,0;3.932,1.9329,0;3.6279,.2277,0;6.2231,1.9641,0;-.4922,.9174,0;-.1729,1.4744,0;-.4925,.0863,0;2.2275,.0863,0;1.1896,1.8953,0;5.8969,.5168,0;4.9566,.1767,0;5.5968,-.1234,0;2.8005,-1.4755,0;1.8602,-1.8157,0;2.5005,-2.1158,0;.1224,3.1734,0;-.6424,2.5291,0;-.5822,3.2337,0;-.2102,-2.0508,0;-1.1506,-1.7106,0;-.8505,-2.3509,0;4.8404,5.9834,0;3.9,5.6433,0;4.2001,6.2835,0;6.5011,2.8622,0;6.161,3.8026,0;6.8012,3.5025,0;.13,-1.1105,0;-.8104,-.7703,0;4.2402,4.7029,0;5.1805,5.0431,0;4.9205,2.8222,0;5.5207,4.1027,0;2.0201,3.0316,0;3.7278,3.9146,0;
Duplicates	ChEBI182711
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182711.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182711.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182711.sdf