CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196569_t1 (2539371)

Formula C₂₀H₂₆O₄

MW 330.42

InChIKey ROOVHDYIJDKHCM-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 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.3628

PSA 74.6

MR 92.4716

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.83904

PM7_Total_Energy_ev -3987.67605

PM7_Electronic_Energy_ev -34399.24639

PM7_Dipole_Debye 5.39389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 324.08

PM7_COSMO_Volue_cubic_ang 415.22

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 8.873

PM7_Global_Hardness_ev 4.4365

PM7_Global_Softness_ev 0.22540290769750929

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -1.109125

PM7_Electrophilicity_ev 2.734199284345768

OPENEYE_Name (1~{R},4~{a}~{S},4~{b}~{S},7~{R},10~{a}~{S})-4~{b}-hydroxy-1-(hydroxymethyl)-1,4~{a},7-trimethyl-7-vinyl-2,5,6,10~{a}-tetrahydrophenanthrene-9,10-dione

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

Canonical_SMILES C=C[C@@]1(C)CC[C@]2(C(=C1)C(=O)C(=O)[C@@H]1[C@]2(C)C=CC[C@@]1(C)CO)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/h5-6,8,11,16,21,24H,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/h5-6,8,11,16,21,24H,1,7,9-10,12H2,2-4H3/t16-,17-,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;;s5;s4s5;;d8;s1;;s11;s2s6;s3s9s11;s4s12s13;s6s10;s13;s14;s16;s16;d7;d5;s15;s20;s1;s2;s3;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;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;1.0078,-.0102,0;6.3782,-1.1569,0;.6898,1.8497,0;-1.1301,1.4768,0;3.5324,2.5965,0;1.5231,2.6011,0;4.0202,-.0268,0;-2.0673,1.8258,0;.2453,-1.3051,0;1.754,-1.3155,0;4.7889,1.2861,0;2.0098,.8577,0;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;1.0062,-.5102,0;1.0094,.4898,0;.5078,-.0086,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;.198,1.9397,0;1.1817,1.7596,0;.7798,2.3415,0;-1.3047,1.0083,0;-.9556,1.9454,0;4.2714,.4056,0;-2.4527,1.5073,0;

Duplicates CHEMBL5196569_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196569_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196569_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196569_t1.sdf

Formula	C₂₀H₂₆O₄
MW	330.42
InChIKey	ROOVHDYIJDKHCM-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	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.3628
PSA	74.6
MR	92.4716
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.83904
PM7_Total_Energy_ev	-3987.67605
PM7_Electronic_Energy_ev	-34399.24639
PM7_Dipole_Debye	5.39389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	324.08
PM7_COSMO_Volue_cubic_ang	415.22
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	8.873
PM7_Global_Hardness_ev	4.4365
PM7_Global_Softness_ev	0.22540290769750929
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-1.109125
PM7_Electrophilicity_ev	2.734199284345768
OPENEYE_Name	(1~{R},4~{a}~{S},4~{b}~{S},7~{R},10~{a}~{S})-4~{b}-hydroxy-1-(hydroxymethyl)-1,4~{a},7-trimethyl-7-vinyl-2,5,6,10~{a}-tetrahydrophenanthrene-9,10-dione
SMILES	C1=CC2(C(C(=O)C(=O)C3=CC(CCC32O)(C=C)C)C(C1)(C)CO)C
Canonical_SMILES	C=C[C@@]1(C)CC[C@]2(C(=C1)C(=O)C(=O)[C@@H]1[C@]2(C)C=CC[C@@]1(C)CO)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/h5-6,8,11,16,21,24H,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/h5-6,8,11,16,21,24H,1,7,9-10,12H2,2-4H3/t16-,17-,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;;s5;s4s5;;d8;s1;;s11;s2s6;s3s9s11;s4s12s13;s6s10;s13;s14;s16;s16;d7;d5;s15;s20;s1;s2;s3;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;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;1.0078,-.0102,0;6.3782,-1.1569,0;.6898,1.8497,0;-1.1301,1.4768,0;3.5324,2.5965,0;1.5231,2.6011,0;4.0202,-.0268,0;-2.0673,1.8258,0;.2453,-1.3051,0;1.754,-1.3155,0;4.7889,1.2861,0;2.0098,.8577,0;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;1.0062,-.5102,0;1.0094,.4898,0;.5078,-.0086,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;.198,1.9397,0;1.1817,1.7596,0;.7798,2.3415,0;-1.3047,1.0083,0;-.9556,1.9454,0;4.2714,.4056,0;-2.4527,1.5073,0;
Duplicates	CHEMBL5196569_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196569_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196569_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196569_t1.sdf