CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185274 (2527040)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey CUDZVXDDNVLWIA-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 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.3762

PSA 66.76

MR 94.2408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.43336

PM7_Total_Energy_ev -4016.72635

PM7_Electronic_Energy_ev -34006.86716

PM7_Dipole_Debye 2.57628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 339.32

PM7_COSMO_Volue_cubic_ang 415.6

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -4.268

PM7_Electronigativity_ev 4.268

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 2.0393891625615765

OPENEYE_Name methyl (1~{R},4~{a}~{S},10~{a}~{R})-6-hydroxy-7-(hydroxymethyl)-1,4~{a},8-trimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate

SMILES c1c2c(c(c(c1O)CO)C)CCC3C2(CCCC3(C(=O)OC)C)C

Canonical_SMILES COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1C)CO)O)C

InChI 1/C20H28O4/c1-12-13-6-7-17-19(2,15(13)10-16(22)14(12)11-21)8-5-9-20(17,3)18(23)24-4/h10,17,21-22H,5-9,11H2,1-4H3

InChI_3D 1S/C20H28O4/c1-12-13-6-7-17-19(2,15(13)10-16(22)14(12)11-21)8-5-9-20(17,3)18(23)24-4/h10,17,21-22H,5-9,11H2,1-4H3/t17-,19-,20-/m1/s1

AuxInfo 1/0/N:16,17,18,19,10,8,9,11,12,1,20,4,3,5,2,6,13,7,14,15,23,22,21,24/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;s3;s8;;s10;s10;s9;s2s11s13;s7s12s13;s4;s14;s15;;s5;d7;s6;s20;s7s19;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;/rC:1.5058,-.8814,0;2.0078,-.0133,0;1.5098,.8605,0;.5098,.866,0;;.4981,-.8737,0;6.1842,1.4479,0;2.0203,1.7335,0;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;.0159,1.7355,0;2.526,.8453,0;4.2347,2.5769,0;7.3008,2.7721,0;-1,.007,0;6.9487,.8033,0;-.0076,-1.7364,0;-2,.0139,0;6.3603,2.4323,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;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;3.7787,.4182,0;.4506,1.9825,0;-.4189,1.4885,0;-.2311,2.1702,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;7.1309,3.2423,0;7.4706,2.3018,0;7.771,2.9419,0;-1.0035,-.493,0;-.9965,.5069,0;.2396,-2.1711,0;-2.253,-.4174,0;

Duplicates CHEMBL5185274

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185274.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185274.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185274.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	CUDZVXDDNVLWIA-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	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.3762
PSA	66.76
MR	94.2408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.43336
PM7_Total_Energy_ev	-4016.72635
PM7_Electronic_Energy_ev	-34006.86716
PM7_Dipole_Debye	2.57628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	339.32
PM7_COSMO_Volue_cubic_ang	415.6
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-4.268
PM7_Electronigativity_ev	4.268
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	2.0393891625615765
OPENEYE_Name	methyl (1~{R},4~{a}~{S},10~{a}~{R})-6-hydroxy-7-(hydroxymethyl)-1,4~{a},8-trimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate
SMILES	c1c2c(c(c(c1O)CO)C)CCC3C2(CCCC3(C(=O)OC)C)C
Canonical_SMILES	COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1C)CO)O)C
InChI	1/C20H28O4/c1-12-13-6-7-17-19(2,15(13)10-16(22)14(12)11-21)8-5-9-20(17,3)18(23)24-4/h10,17,21-22H,5-9,11H2,1-4H3
InChI_3D	1S/C20H28O4/c1-12-13-6-7-17-19(2,15(13)10-16(22)14(12)11-21)8-5-9-20(17,3)18(23)24-4/h10,17,21-22H,5-9,11H2,1-4H3/t17-,19-,20-/m1/s1
AuxInfo	1/0/N:16,17,18,19,10,8,9,11,12,1,20,4,3,5,2,6,13,7,14,15,23,22,21,24/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;s3;s8;;s10;s10;s9;s2s11s13;s7s12s13;s4;s14;s15;;s5;d7;s6;s20;s7s19;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;/rC:1.5058,-.8814,0;2.0078,-.0133,0;1.5098,.8605,0;.5098,.866,0;;.4981,-.8737,0;6.1842,1.4479,0;2.0203,1.7335,0;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;.0159,1.7355,0;2.526,.8453,0;4.2347,2.5769,0;7.3008,2.7721,0;-1,.007,0;6.9487,.8033,0;-.0076,-1.7364,0;-2,.0139,0;6.3603,2.4323,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;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;3.7787,.4182,0;.4506,1.9825,0;-.4189,1.4885,0;-.2311,2.1702,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;7.1309,3.2423,0;7.4706,2.3018,0;7.771,2.9419,0;-1.0035,-.493,0;-.9965,.5069,0;.2396,-2.1711,0;-2.253,-.4174,0;
Duplicates	CHEMBL5185274
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185274.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185274.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185274.sdf