CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195678_t1 (2538408)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey ZRUDFILNAXBBSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 3

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 2.43

logP 2.5852

PSA 74.6

MR 92.9456

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.95838

PM7_Total_Energy_ev -4015.55176

PM7_Electronic_Energy_ev -35174.33856

PM7_Dipole_Debye 5.47112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 322.03

PM7_COSMO_Volue_cubic_ang 417.87

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev -5.1135

PM7_Electronigativity_ev 5.1135

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 2.9900379931389365

OPENEYE_Name (2~{S},4~{a}~{S},4~{b}~{S},7~{R},10~{a}~{S})-2,4~{b}-dihydroxy-1,1,4~{a},7-tetramethyl-7-vinyl-2,3,4,5,6,10~{a}-hexahydrophenanthrene-9,10-dione

SMILES C1=C2C(=O)C(=O)C3C(C2(CCC1(C=C)C)O)(CCC(C3(C)C)O)C

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

InChI 1/C20H28O4/c1-6-18(4)9-10-20(24)12(11-18)14(22)15(23)16-17(2,3)13(21)7-8-19(16,20)5/h6,11,13,16,21,24H,1,7-10H2,2-5H3

InChI_3D 1S/C20H28O4/c1-6-18(4)9-10-20(24)12(11-18)14(22)15(23)16-17(2,3)13(21)7-8-19(16,20)5/h6,11,13,16,21,24H,1,7-10H2,2-5H3/t13-,16-,18-,19-,20+/m0/s1

AuxInfo 1/0/N:6,19,20,17,18,7,8,11,9,10,1,2,12,5,3,4,16,13,15,14,23,21,22,24/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2s3;;d6;;;s9;s8;s8;s1s7s9;s2s10;s4s11s14;s4s12;s13;s15;s16;s16;d5;d3;s12;s14;s1;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-4.5316,.8935,0;-3.5316,.888,0;-2.0126,1.7601,0;-1.5126,.8788,0;-3.0211,1.761,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;-.5086,-.8754,0;-4.5433,-.8462,0;-3.5356,-.8539,0;-1.5202,-.8698,0;;-5.0414,.0275,0;-3.0336,.0142,0;-2.0212,.0035,0;-.5031,.8809,0;-6.3736,1.1623,0;-1.0212,.0007,0;-.6766,1.8657,0;1.1428,1.4754,0;-3.5183,2.6286,0;-1.509,2.624,0;1.3368,-1.1294,0;-4.0336,.0173,0;-4.7786,1.3282,0;-2.0126,.8814,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;-6.6978,.7817,0;-6.0493,1.543,0;-6.7542,1.4866,0;-1.0226,-.4993,0;-1.0198,.5007,0;-.5212,-.0006,0;-1.169,1.779,0;-.7633,2.3582,0;-.1842,1.9525,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;1.8072,-.96,0;-4.2822,.4511,0;

Duplicates CHEMBL5195678_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195678_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195678_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195678_t1.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	ZRUDFILNAXBBSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	3
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	2.43
logP	2.5852
PSA	74.6
MR	92.9456
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.95838
PM7_Total_Energy_ev	-4015.55176
PM7_Electronic_Energy_ev	-35174.33856
PM7_Dipole_Debye	5.47112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	322.03
PM7_COSMO_Volue_cubic_ang	417.87
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	-5.1135
PM7_Electronigativity_ev	5.1135
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	2.9900379931389365
OPENEYE_Name	(2~{S},4~{a}~{S},4~{b}~{S},7~{R},10~{a}~{S})-2,4~{b}-dihydroxy-1,1,4~{a},7-tetramethyl-7-vinyl-2,3,4,5,6,10~{a}-hexahydrophenanthrene-9,10-dione
SMILES	C1=C2C(=O)C(=O)C3C(C2(CCC1(C=C)C)O)(CCC(C3(C)C)O)C
Canonical_SMILES	C=C[C@@]1(C)CC[C@]2(C(=C1)C(=O)C(=O)[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)O
InChI	1/C20H28O4/c1-6-18(4)9-10-20(24)12(11-18)14(22)15(23)16-17(2,3)13(21)7-8-19(16,20)5/h6,11,13,16,21,24H,1,7-10H2,2-5H3
InChI_3D	1S/C20H28O4/c1-6-18(4)9-10-20(24)12(11-18)14(22)15(23)16-17(2,3)13(21)7-8-19(16,20)5/h6,11,13,16,21,24H,1,7-10H2,2-5H3/t13-,16-,18-,19-,20+/m0/s1
AuxInfo	1/0/N:6,19,20,17,18,7,8,11,9,10,1,2,12,5,3,4,16,13,15,14,23,21,22,24/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2s3;;d6;;;s9;s8;s8;s1s7s9;s2s10;s4s11s14;s4s12;s13;s15;s16;s16;d5;d3;s12;s14;s1;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-4.5316,.8935,0;-3.5316,.888,0;-2.0126,1.7601,0;-1.5126,.8788,0;-3.0211,1.761,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;-.5086,-.8754,0;-4.5433,-.8462,0;-3.5356,-.8539,0;-1.5202,-.8698,0;;-5.0414,.0275,0;-3.0336,.0142,0;-2.0212,.0035,0;-.5031,.8809,0;-6.3736,1.1623,0;-1.0212,.0007,0;-.6766,1.8657,0;1.1428,1.4754,0;-3.5183,2.6286,0;-1.509,2.624,0;1.3368,-1.1294,0;-4.0336,.0173,0;-4.7786,1.3282,0;-2.0126,.8814,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;-6.6978,.7817,0;-6.0493,1.543,0;-6.7542,1.4866,0;-1.0226,-.4993,0;-1.0198,.5007,0;-.5212,-.0006,0;-1.169,1.779,0;-.7633,2.3582,0;-.1842,1.9525,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;1.8072,-.96,0;-4.2822,.4511,0;
Duplicates	CHEMBL5195678_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195678_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195678_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195678_t1.sdf