CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186907_t0 (2528789)

Formula C₂₀H₂₈O₅

MW 348.44

InChIKey PYMRQNNIAHSRKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.1828

PSA 97.99

MR 95.0052

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.47717

PM7_Total_Energy_ev -4310.45451

PM7_Electronic_Energy_ev -38010.71504

PM7_Dipole_Debye 7.44265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 332.03

PM7_COSMO_Volue_cubic_ang 430.68

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.7957077980549885

OPENEYE_Name (2~{S},4~{a}~{S},4~{b}~{S},5~{R},7~{R})-2,4~{b},5,10-tetrahydroxy-1,1,4~{a},7-tetramethyl-7-vinyl-3,4,5,6-tetrahydro-2~{H}-phenanthren-9-one

SMILES C1=C2C(=O)C(=C3C(C2(C(CC1(C=C)C)O)O)(CCC(C3(C)C)O)C)O

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

InChI 1/C20H28O5/c1-6-18(4)9-11-14(23)15(24)16-17(2,3)12(21)7-8-19(16,5)20(11,25)13(22)10-18/h6,9,12-13,21-22,24-25H,1,7-8,10H2,2-5H3

InChI_3D 1S/C20H28O5/c1-6-18(4)9-11-14(23)15(24)16-17(2,3)12(21)7-8-19(16,5)20(11,25)13(22)10-18/h6,9,12-13,21-22,24-25H,1,7-8,10H2,2-5H3/t12-,13+,18+,19-,20-/m0/s1

AuxInfo 1/0/N:6,19,20,17,18,7,8,9,1,10,2,11,12,5,3,4,16,13,15,14,23,24,21,22,25/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2s3;;d6;;s8;;s8;s10;s1s7s10;s2s12;s4s9s14;s4s11;s13;s15;s16;s16;d5;s3;s11;s12;s14;s1;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;s25;/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;-1.5202,-.8698,0;-4.5433,-.8462,0;;-3.5356,-.8539,0;-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;-1.1312,3.2719,0;1.3368,-1.1294,0;-3.8487,-2.5757,0;-2.5266,.8762,0;-4.7786,1.3282,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;.3843,.3198,0;-3.0663,-1.0263,0;-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;-1.3794,3.706,0;1.8072,-.96,0;-3.4674,-2.8991,0;-2.7731,1.3112,0;

Duplicates CHEMBL5186907_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186907_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186907_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186907_t0.sdf

Formula	C₂₀H₂₈O₅
MW	348.44
InChIKey	PYMRQNNIAHSRKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.1828
PSA	97.99
MR	95.0052
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.47717
PM7_Total_Energy_ev	-4310.45451
PM7_Electronic_Energy_ev	-38010.71504
PM7_Dipole_Debye	7.44265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	332.03
PM7_COSMO_Volue_cubic_ang	430.68
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.7957077980549885
OPENEYE_Name	(2~{S},4~{a}~{S},4~{b}~{S},5~{R},7~{R})-2,4~{b},5,10-tetrahydroxy-1,1,4~{a},7-tetramethyl-7-vinyl-3,4,5,6-tetrahydro-2~{H}-phenanthren-9-one
SMILES	C1=C2C(=O)C(=C3C(C2(C(CC1(C=C)C)O)O)(CCC(C3(C)C)O)C)O
Canonical_SMILES	C=C[C@@]1(C)C[C@@H](O)[C@]2(C(=C1)C(=O)C(=C1[C@]2(C)CC[C@@H](C1(C)C)O)O)O
InChI	1/C20H28O5/c1-6-18(4)9-11-14(23)15(24)16-17(2,3)12(21)7-8-19(16,5)20(11,25)13(22)10-18/h6,9,12-13,21-22,24-25H,1,7-8,10H2,2-5H3
InChI_3D	1S/C20H28O5/c1-6-18(4)9-11-14(23)15(24)16-17(2,3)12(21)7-8-19(16,5)20(11,25)13(22)10-18/h6,9,12-13,21-22,24-25H,1,7-8,10H2,2-5H3/t12-,13+,18+,19-,20-/m0/s1
AuxInfo	1/0/N:6,19,20,17,18,7,8,9,1,10,2,11,12,5,3,4,16,13,15,14,23,24,21,22,25/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2s3;;d6;;s8;;s8;s10;s1s7s10;s2s12;s4s9s14;s4s11;s13;s15;s16;s16;d5;s3;s11;s12;s14;s1;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;s25;/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;-1.5202,-.8698,0;-4.5433,-.8462,0;;-3.5356,-.8539,0;-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;-1.1312,3.2719,0;1.3368,-1.1294,0;-3.8487,-2.5757,0;-2.5266,.8762,0;-4.7786,1.3282,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;.3843,.3198,0;-3.0663,-1.0263,0;-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;-1.3794,3.706,0;1.8072,-.96,0;-3.4674,-2.8991,0;-2.7731,1.3112,0;
Duplicates	CHEMBL5186907_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186907_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186907_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186907_t0.sdf