CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196569_t0 (2539370)

Formula C₂₀H₂₆O₄

MW 330.42

InChIKey LFRSXNQOAUFLLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.9896

PSA 77.76

MR 93.3694

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.78033

PM7_Total_Energy_ev -3987.61523

PM7_Electronic_Energy_ev -34345.51483

PM7_Dipole_Debye 6.02899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 319.02

PM7_COSMO_Volue_cubic_ang 413.01

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 2.921418211143695

OPENEYE_Name (1~{R},4~{a}~{S},4~{b}~{S},7~{R})-4~{b},10-dihydroxy-1-(hydroxymethyl)-1,4~{a},7-trimethyl-7-vinyl-5,6-dihydro-2~{H}-phenanthren-9-one

SMILES C1=CC2(C(=C(C(=O)C3=CC(CCC32O)(C=C)C)O)C(C1)(C)CO)C

Canonical_SMILES C=C[C@@]1(C)CC[C@]2(C(=C1)C(=O)C(=C1[C@]2(C)C=CC[C@@]1(C)CO)O)O

InChI 1/C20H26O4/c1-5-17(2)9-10-20(24)13(11-17)14(22)15(23)16-18(3,12-21)7-6-8-19(16,20)4/h5-6,8,11,21,23-24H,1,7,9-10,12H2,2-4H3

InChI_3D 1S/C20H26O4/c1-5-17(2)9-10-20(24)13(11-17)14(22)15(23)16-18(3,12-21)7-6-8-19(16,20)4/h5-6,8,11,21,23-24H,1,7,9-10,12H2,2-4H3/t17-,18-,19-,20+/m0/s1

AuxInfo 1/0/N:8,18,19,17,9,1,10,2,11,12,3,20,4,7,5,6,14,16,13,15,24,21,22,23/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s4s5;;d8;s1;;s11;s2s6;s3s9s11;s4s12s13;s6s10;s13;s14;s16;s16;d7;s5;s15;s20;s1;s2;s3;s8;s8;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;/rC:.4981,-.8737,0;1.5058,-.8814,0;4.5383,.8534,0;3.5288,.8513,0;2.0203,1.7335,0;1.5098,.8605,0;3.0288,1.7326,0;7.3248,.7462,0;6.3865,1.092,0;;4.5328,-.9029,0;3.5212,-.8973,0;2.0078,-.0133,0;5.0414,-.0275,0;3.0202,-.024,0;.5098,.866,0;2.5148,.8487,0;6.3782,-1.1569,0;.8249,2.5874,0;-1.1301,1.4768,0;3.5324,2.5965,0;1.1502,3.2519,0;4.0202,-.0268,0;-2.0673,1.8258,0;.2453,-1.3051,0;1.754,-1.3155,0;4.7889,1.2861,0;7.7091,1.066,0;7.4096,.2534,0;6.3017,1.5847,0;-.3851,-.3189,0;-.3806,.3242,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.0838,1.1021,0;2.9458,.5952,0;2.7683,1.2796,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;.333,2.6774,0;1.3167,2.4974,0;.9149,3.0792,0;-1.3047,1.0083,0;-.9556,1.9454,0;1.4016,3.6841,0;4.2714,.4056,0;-2.4527,1.5073,0;

Duplicates CHEMBL5196569_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196569_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196569_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196569_t0.sdf

Formula	C₂₀H₂₆O₄
MW	330.42
InChIKey	LFRSXNQOAUFLLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.9896
PSA	77.76
MR	93.3694
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.78033
PM7_Total_Energy_ev	-3987.61523
PM7_Electronic_Energy_ev	-34345.51483
PM7_Dipole_Debye	6.02899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	319.02
PM7_COSMO_Volue_cubic_ang	413.01
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	2.921418211143695
OPENEYE_Name	(1~{R},4~{a}~{S},4~{b}~{S},7~{R})-4~{b},10-dihydroxy-1-(hydroxymethyl)-1,4~{a},7-trimethyl-7-vinyl-5,6-dihydro-2~{H}-phenanthren-9-one
SMILES	C1=CC2(C(=C(C(=O)C3=CC(CCC32O)(C=C)C)O)C(C1)(C)CO)C
Canonical_SMILES	C=C[C@@]1(C)CC[C@]2(C(=C1)C(=O)C(=C1[C@]2(C)C=CC[C@@]1(C)CO)O)O
InChI	1/C20H26O4/c1-5-17(2)9-10-20(24)13(11-17)14(22)15(23)16-18(3,12-21)7-6-8-19(16,20)4/h5-6,8,11,21,23-24H,1,7,9-10,12H2,2-4H3
InChI_3D	1S/C20H26O4/c1-5-17(2)9-10-20(24)13(11-17)14(22)15(23)16-18(3,12-21)7-6-8-19(16,20)4/h5-6,8,11,21,23-24H,1,7,9-10,12H2,2-4H3/t17-,18-,19-,20+/m0/s1
AuxInfo	1/0/N:8,18,19,17,9,1,10,2,11,12,3,20,4,7,5,6,14,16,13,15,24,21,22,23/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s4s5;;d8;s1;;s11;s2s6;s3s9s11;s4s12s13;s6s10;s13;s14;s16;s16;d7;s5;s15;s20;s1;s2;s3;s8;s8;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;/rC:.4981,-.8737,0;1.5058,-.8814,0;4.5383,.8534,0;3.5288,.8513,0;2.0203,1.7335,0;1.5098,.8605,0;3.0288,1.7326,0;7.3248,.7462,0;6.3865,1.092,0;;4.5328,-.9029,0;3.5212,-.8973,0;2.0078,-.0133,0;5.0414,-.0275,0;3.0202,-.024,0;.5098,.866,0;2.5148,.8487,0;6.3782,-1.1569,0;.8249,2.5874,0;-1.1301,1.4768,0;3.5324,2.5965,0;1.1502,3.2519,0;4.0202,-.0268,0;-2.0673,1.8258,0;.2453,-1.3051,0;1.754,-1.3155,0;4.7889,1.2861,0;7.7091,1.066,0;7.4096,.2534,0;6.3017,1.5847,0;-.3851,-.3189,0;-.3806,.3242,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.0838,1.1021,0;2.9458,.5952,0;2.7683,1.2796,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;.333,2.6774,0;1.3167,2.4974,0;.9149,3.0792,0;-1.3047,1.0083,0;-.9556,1.9454,0;1.4016,3.6841,0;4.2714,.4056,0;-2.4527,1.5073,0;
Duplicates	CHEMBL5196569_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196569_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196569_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196569_t0.sdf