CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9419_t0 (4279)

Formula C₂₀H₂₆O₃

MW 314.42

InChIKey FNNZMRSRVYUVQT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.3053

PSA 54.37

MR 91.9418

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.26551

PM7_Total_Energy_ev -3693.32

PM7_Electronic_Energy_ev -30807.18708

PM7_Dipole_Debye 1.50963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev -1.829

PM7_COSMO_Area_square_ang 324.38

PM7_COSMO_Volue_cubic_ang 396.43

PM7_Electron_Affinity_ev 1.829

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -5.5965

PM7_Electronigativity_ev 5.5965

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 4.156710318513603

OPENEYE_Name (4~{b}~{S},8~{a}~{S})-4-hydroxy-2-isopropyl-4~{b},8,8-trimethyl-5,6,7,8~{a}-tetrahydrophenanthrene-3,9-dione

SMILES C1=C2C=C(C(=O)C(=C2C3(CCCC(C3C1=O)(C)C)C)O)C(C)C

Canonical_SMILES CC(C1=CC2=CC(=O)[C@@H]3[C@](C2=C(C1=O)O)(C)CCCC3(C)C)C

InChI 1/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3

InChI_3D 1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1

AuxInfo 1/0/N:18,19,16,17,15,9,11,10,2,1,20,3,5,8,4,7,6,12,14,13,22,21,23/E:(1,2)(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;d2;d4;s5s6;s1;;s9;s9;s8;s4s10s12;s11s12;s13;s14;s14;;;s5s18s19;d7;d8;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:2.0203,1.7335,0;.5098,.866,0;1.5098,.8605,0;2.0078,-.0133,0;;1.5058,-.8814,0;.4981,-.8737,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.3648,1.8382,0;6.1842,1.4479,0;-1.0069,-.993,0;-.993,1.0069,0;-1,.007,0;-.0076,-1.7364,0;3.5324,2.5965,0;2.0022,-1.7495,0;1.7717,2.1673,0;.2628,1.3007,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7786,.4182,0;2.9607,1.0924,0;2.0913,.5982,0;2.2789,1.28,0;3.8724,1.7515,0;4.8572,1.925,0;4.2781,2.3307,0;6.3541,.9777,0;6.0143,1.9182,0;6.6545,1.6178,0;-.5069,-.9965,0;-1.5069,-.9895,0;-1.0104,-1.493,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-1.5,.0104,0;1.7504,-2.1815,0;

Duplicates ChEBI9419_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9419_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9419_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9419_t0.sdf

Formula	C₂₀H₂₆O₃
MW	314.42
InChIKey	FNNZMRSRVYUVQT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.3053
PSA	54.37
MR	91.9418
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.26551
PM7_Total_Energy_ev	-3693.32
PM7_Electronic_Energy_ev	-30807.18708
PM7_Dipole_Debye	1.50963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	-1.829
PM7_COSMO_Area_square_ang	324.38
PM7_COSMO_Volue_cubic_ang	396.43
PM7_Electron_Affinity_ev	1.829
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-5.5965
PM7_Electronigativity_ev	5.5965
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	4.156710318513603
OPENEYE_Name	(4~{b}~{S},8~{a}~{S})-4-hydroxy-2-isopropyl-4~{b},8,8-trimethyl-5,6,7,8~{a}-tetrahydrophenanthrene-3,9-dione
SMILES	C1=C2C=C(C(=O)C(=C2C3(CCCC(C3C1=O)(C)C)C)O)C(C)C
Canonical_SMILES	CC(C1=CC2=CC(=O)[C@@H]3[C@](C2=C(C1=O)O)(C)CCCC3(C)C)C
InChI	1/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3
InChI_3D	1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1
AuxInfo	1/0/N:18,19,16,17,15,9,11,10,2,1,20,3,5,8,4,7,6,12,14,13,22,21,23/E:(1,2)(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;d2;d4;s5s6;s1;;s9;s9;s8;s4s10s12;s11s12;s13;s14;s14;;;s5s18s19;d7;d8;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:2.0203,1.7335,0;.5098,.866,0;1.5098,.8605,0;2.0078,-.0133,0;;1.5058,-.8814,0;.4981,-.8737,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.3648,1.8382,0;6.1842,1.4479,0;-1.0069,-.993,0;-.993,1.0069,0;-1,.007,0;-.0076,-1.7364,0;3.5324,2.5965,0;2.0022,-1.7495,0;1.7717,2.1673,0;.2628,1.3007,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7786,.4182,0;2.9607,1.0924,0;2.0913,.5982,0;2.2789,1.28,0;3.8724,1.7515,0;4.8572,1.925,0;4.2781,2.3307,0;6.3541,.9777,0;6.0143,1.9182,0;6.6545,1.6178,0;-.5069,-.9965,0;-1.5069,-.9895,0;-1.0104,-1.493,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-1.5,.0104,0;1.7504,-2.1815,0;
Duplicates	ChEBI9419_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9419_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9419_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9419_t0.sdf