CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9419_t1 (4280)

Formula C₂₀H₂₆O₃

MW 314.42

InChIKey LJKNHENDBZNLIQ-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 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.6785

PSA 51.21

MR 91.044

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.9122

PM7_Total_Energy_ev -3693.29587

PM7_Electronic_Energy_ev -30863.67231

PM7_Dipole_Debye 2.04871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev -1.528

PM7_COSMO_Area_square_ang 322.9

PM7_COSMO_Volue_cubic_ang 397.01

PM7_Electron_Affinity_ev 1.528

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -5.6775

PM7_Electronigativity_ev 5.6775

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 3.884083172671406

OPENEYE_Name (4~{a}~{R},4~{b}~{S},8~{a}~{S})-2-isopropyl-4~{b},8,8-trimethyl-5,6,7,8~{a}-tetrahydro-4~{a}~{H}-phenanthrene-3,4,9-trione

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

Canonical_SMILES CC(C1=CC2=CC(=O)[C@@H]3[C@]([C@H]2C(=O)C1=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/h9-11,15,18H,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/h9-11,15,18H,6-8H2,1-5H3/t15-,18+,20-/m1/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;s4;s5s6;s1;;s9;s9;s8;s4s10s12;s11s12;s13;s14;s14;;;s5s18s19;d7;d8;d6;s1;s2;s4;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/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;2.1351,-1.5337,0;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;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;3.7786,.4182,0;1.7038,-1.2808,0;2.5665,-1.7866,0;1.8822,-1.965,0;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;

Duplicates ChEBI9419_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9419_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9419_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9419_t1.sdf

Formula	C₂₀H₂₆O₃
MW	314.42
InChIKey	LJKNHENDBZNLIQ-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	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.6785
PSA	51.21
MR	91.044
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.9122
PM7_Total_Energy_ev	-3693.29587
PM7_Electronic_Energy_ev	-30863.67231
PM7_Dipole_Debye	2.04871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	-1.528
PM7_COSMO_Area_square_ang	322.9
PM7_COSMO_Volue_cubic_ang	397.01
PM7_Electron_Affinity_ev	1.528
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-5.6775
PM7_Electronigativity_ev	5.6775
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	3.884083172671406
OPENEYE_Name	(4~{a}~{R},4~{b}~{S},8~{a}~{S})-2-isopropyl-4~{b},8,8-trimethyl-5,6,7,8~{a}-tetrahydro-4~{a}~{H}-phenanthrene-3,4,9-trione
SMILES	C1=C2C=C(C(=O)C(=O)C2C3(CCCC(C3C1=O)(C)C)C)C(C)C
Canonical_SMILES	CC(C1=CC2=CC(=O)[C@@H]3[C@]([C@H]2C(=O)C1=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/h9-11,15,18H,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/h9-11,15,18H,6-8H2,1-5H3/t15-,18+,20-/m1/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;s4;s5s6;s1;;s9;s9;s8;s4s10s12;s11s12;s13;s14;s14;;;s5s18s19;d7;d8;d6;s1;s2;s4;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/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;2.1351,-1.5337,0;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;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;3.7786,.4182,0;1.7038,-1.2808,0;2.5665,-1.7866,0;1.8822,-1.965,0;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;
Duplicates	ChEBI9419_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9419_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9419_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9419_t1.sdf