CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192196 (2534562)

Formula C₂₀H₂₂O₄

MW 326.39

InChIKey YOJNWDYXALZJGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 4.1043

PSA 66.76

MR 92.9625

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.82483

PM7_Total_Energy_ev -3934.69753

PM7_Electronic_Energy_ev -31881.0943

PM7_Dipole_Debye 4.17922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 322.91

PM7_COSMO_Volue_cubic_ang 383.15

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 2.885144897959184

OPENEYE_Name (8~{S},11~{b}~{S})-7,11-dihydroxy-3,4,8,11~{b}-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f]benzofuran-6-one

SMILES c12c(c(c3c(c1O)C(CO3)C)O)C4(C(=CC2=O)C(=C(CC4)C)C)C

Canonical_SMILES CC1=C(C)C2=CC(=O)c3c([C@]2(CC1)C)c(O)c1c(c3O)[C@@H](CO1)C

InChI 1/C20H22O4/c1-9-5-6-20(4)12(11(9)3)7-13(21)15-16(20)18(23)19-14(17(15)22)10(2)8-24-19/h7,10,22-23H,5-6,8H2,1-4H3

InChI_3D 1S/C20H22O4/c1-9-5-6-20(4)12(11(9)3)7-13(21)15-16(20)18(23)19-14(17(15)22)10(2)8-24-19/h7,10,22-23H,5-6,8H2,1-4H3/t10-,20+/m1/s1

AuxInfo 1/0/N:18,19,17,20,12,13,7,14,11,15,10,9,8,3,1,2,5,6,4,16,21,23,24,22/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s1s7;d7;s9;d10;s11;s12;;s3s14;s2s9s13;s10;s11;s15;s16;d8;s4s14;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-2.6065,-2.5307,0;-2.6056,-1.5175,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-3.4773,-3.0351,0;-3.4783,-1.0176,0;-.8538,-2.5294,0;-1.7309,-3.0359,0;-.8614,-1.5111,0;.0048,-1.0051,0;;-.8784,.4971,0;-1.7411,-.0116,0;-6.0942,-1.5209,0;-6.0942,-2.5329,0;-1.734,-1.0116,0;.8733,-1.5008,0;.8627,.5058,0;-6.0934,-3.5329,0;-.8707,-.5069,0;-1.7307,-4.0359,0;-5.226,-1.0098,0;-3.477,-4.0351,0;-3.4807,-.0176,0;-.4198,-2.7778,0;-1.2032,.8772,0;-.5604,.8829,0;-2.2328,-.1023,0;-1.9161,.4568,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;-6.5942,-2.5331,0;1.1211,-1.0666,0;.6254,-1.9351,0;1.3075,-1.7487,0;.6098,.9371,0;1.1156,.0745,0;1.294,.7587,0;-5.5934,-3.5325,0;-6.5934,-3.5333,0;-6.0929,-4.0329,0;-1.123,-.0753,0;-.6184,-.9386,0;-.439,-.2546,0;-3.0439,-4.285,0;-3.9143,.2314,0;

Duplicates CHEMBL5192196

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192196.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192196.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192196.sdf

Formula	C₂₀H₂₂O₄
MW	326.39
InChIKey	YOJNWDYXALZJGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	4.1043
PSA	66.76
MR	92.9625
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.82483
PM7_Total_Energy_ev	-3934.69753
PM7_Electronic_Energy_ev	-31881.0943
PM7_Dipole_Debye	4.17922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	322.91
PM7_COSMO_Volue_cubic_ang	383.15
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	2.885144897959184
OPENEYE_Name	(8~{S},11~{b}~{S})-7,11-dihydroxy-3,4,8,11~{b}-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f]benzofuran-6-one
SMILES	c12c(c(c3c(c1O)C(CO3)C)O)C4(C(=CC2=O)C(=C(CC4)C)C)C
Canonical_SMILES	CC1=C(C)C2=CC(=O)c3c([C@]2(CC1)C)c(O)c1c(c3O)[C@@H](CO1)C
InChI	1/C20H22O4/c1-9-5-6-20(4)12(11(9)3)7-13(21)15-16(20)18(23)19-14(17(15)22)10(2)8-24-19/h7,10,22-23H,5-6,8H2,1-4H3
InChI_3D	1S/C20H22O4/c1-9-5-6-20(4)12(11(9)3)7-13(21)15-16(20)18(23)19-14(17(15)22)10(2)8-24-19/h7,10,22-23H,5-6,8H2,1-4H3/t10-,20+/m1/s1
AuxInfo	1/0/N:18,19,17,20,12,13,7,14,11,15,10,9,8,3,1,2,5,6,4,16,21,23,24,22/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s1s7;d7;s9;d10;s11;s12;;s3s14;s2s9s13;s10;s11;s15;s16;d8;s4s14;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-2.6065,-2.5307,0;-2.6056,-1.5175,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-3.4773,-3.0351,0;-3.4783,-1.0176,0;-.8538,-2.5294,0;-1.7309,-3.0359,0;-.8614,-1.5111,0;.0048,-1.0051,0;;-.8784,.4971,0;-1.7411,-.0116,0;-6.0942,-1.5209,0;-6.0942,-2.5329,0;-1.734,-1.0116,0;.8733,-1.5008,0;.8627,.5058,0;-6.0934,-3.5329,0;-.8707,-.5069,0;-1.7307,-4.0359,0;-5.226,-1.0098,0;-3.477,-4.0351,0;-3.4807,-.0176,0;-.4198,-2.7778,0;-1.2032,.8772,0;-.5604,.8829,0;-2.2328,-.1023,0;-1.9161,.4568,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;-6.5942,-2.5331,0;1.1211,-1.0666,0;.6254,-1.9351,0;1.3075,-1.7487,0;.6098,.9371,0;1.1156,.0745,0;1.294,.7587,0;-5.5934,-3.5325,0;-6.5934,-3.5333,0;-6.0929,-4.0329,0;-1.123,-.0753,0;-.6184,-.9386,0;-.439,-.2546,0;-3.0439,-4.285,0;-3.9143,.2314,0;
Duplicates	CHEMBL5192196
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192196.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192196.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192196.sdf