CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9420_t1 (4282)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey DTWMMKITSJUZQU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.4703

PSA 54.37

MR 92.0058

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.16885

PM7_Total_Energy_ev -3720.38039

PM7_Electronic_Energy_ev -31705.97182

PM7_Dipole_Debye 4.46425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 326.66

PM7_COSMO_Volue_cubic_ang 404.08

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 3.22961967926553

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

SMILES C1=C(C(=O)C(=O)C2C1=CC(C3C2(CCCC3(C)C)C)O)C(C)C

Canonical_SMILES O[C@H]1C=C2C=C(C(C)C)C(=O)C(=O)[C@@H]2[C@@]2([C@@H]1C(C)(C)CCC2)C

InChI 1/C20H28O3/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/h9-11,14-15,18,21H,6-8H2,1-5H3

InChI_3D 1S/C20H28O3/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/h9-11,14-15,18,21H,6-8H2,1-5H3/t14-,15+,18-,20+/m0/s1

AuxInfo 1/0/N:18,19,16,17,15,8,10,9,1,2,20,3,5,11,4,7,6,12,14,13,23,21,22/E:(1,2)(3,4)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;s3;d1;s4;s5s6;;s8;s8;s2;s11;s4s9s12;s10s12;s13;s14;s14;;;s5s18s19;d7;d6;s11;s1;s2;s4;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:.5098,.866,0;2.0203,1.7335,0;1.5098,.8605,0;2.0078,-.0133,0;;1.5058,-.8814,0;.4981,-.8737,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.0288,1.7326,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.1351,-1.5337,0;4.2347,2.5769,0;6.1842,1.4479,0;-1.0069,-.993,0;-.993,1.0069,0;-1,.007,0;-.0076,-1.7364,0;2.0022,-1.7495,0;2.7303,3.4569,0;.2628,1.3007,0;1.7717,2.1673,0;2.2613,.4177,0;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;3.4995,1.9011,0;3.7786,.4182,0;1.7038,-1.2808,0;2.5665,-1.7866,0;1.8822,-1.965,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;6.0143,1.9182,0;6.3541,.9777,0;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;3.1143,3.7772,0;

Duplicates ChEBI9420_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9420_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9420_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9420_t1.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	DTWMMKITSJUZQU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.4703
PSA	54.37
MR	92.0058
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.16885
PM7_Total_Energy_ev	-3720.38039
PM7_Electronic_Energy_ev	-31705.97182
PM7_Dipole_Debye	4.46425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	326.66
PM7_COSMO_Volue_cubic_ang	404.08
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	3.22961967926553
OPENEYE_Name	(4~{a}~{R},4~{b}~{S},8~{a}~{S},9~{S})-9-hydroxy-2-isopropyl-4~{b},8,8-trimethyl-4~{a},5,6,7,8~{a},9-hexahydrophenanthrene-3,4-dione
SMILES	C1=C(C(=O)C(=O)C2C1=CC(C3C2(CCCC3(C)C)C)O)C(C)C
Canonical_SMILES	O[C@H]1C=C2C=C(C(C)C)C(=O)C(=O)[C@@H]2[C@@]2([C@@H]1C(C)(C)CCC2)C
InChI	1/C20H28O3/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/h9-11,14-15,18,21H,6-8H2,1-5H3
InChI_3D	1S/C20H28O3/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/h9-11,14-15,18,21H,6-8H2,1-5H3/t14-,15+,18-,20+/m0/s1
AuxInfo	1/0/N:18,19,16,17,15,8,10,9,1,2,20,3,5,11,4,7,6,12,14,13,23,21,22/E:(1,2)(3,4)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;s3;d1;s4;s5s6;;s8;s8;s2;s11;s4s9s12;s10s12;s13;s14;s14;;;s5s18s19;d7;d6;s11;s1;s2;s4;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:.5098,.866,0;2.0203,1.7335,0;1.5098,.8605,0;2.0078,-.0133,0;;1.5058,-.8814,0;.4981,-.8737,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.0288,1.7326,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.1351,-1.5337,0;4.2347,2.5769,0;6.1842,1.4479,0;-1.0069,-.993,0;-.993,1.0069,0;-1,.007,0;-.0076,-1.7364,0;2.0022,-1.7495,0;2.7303,3.4569,0;.2628,1.3007,0;1.7717,2.1673,0;2.2613,.4177,0;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;3.4995,1.9011,0;3.7786,.4182,0;1.7038,-1.2808,0;2.5665,-1.7866,0;1.8822,-1.965,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;6.0143,1.9182,0;6.3541,.9777,0;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;3.1143,3.7772,0;
Duplicates	ChEBI9420_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9420_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9420_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9420_t1.sdf