CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190988_s0 (2533255)

Formula C₂₈H₃₄O₄

MW 434.57

InChIKey QCHLAUFTEMOZFW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 6.2657

PSA 52.6

MR 126.121

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.72758

PM7_Total_Energy_ev -5079.8578

PM7_Electronic_Energy_ev -47910.87951

PM7_Dipole_Debye 7.91474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -0.318

PM7_COSMO_Area_square_ang 450.86

PM7_COSMO_Volue_cubic_ang 548.34

PM7_Electron_Affinity_ev 0.318

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 2.3626899065075655

OPENEYE_Name (3~{S},6~{R})-9-[4-(cyclohexylmethoxy)phenyl]-3,6-dimethyl-3,4,5,6,7,9-hexahydro-2~{H}-xanthene-1,8-dione

SMILES c1cc(ccc1C2C3=C(CC(CC3=O)C)OC4=C2C(=O)CC(C4)C)OCC5CCCCC5

Canonical_SMILES C[C@@H]1CC(=O)C2=C(C1)OC1=C([C@H]2c2ccc(cc2)OCC2CCCCC2)C(=O)C[C@@H](C1)C

InChI 1/C28H34O4/c1-17-12-22(29)27-24(14-17)32-25-15-18(2)13-23(30)28(25)26(27)20-8-10-21(11-9-20)31-16-19-6-4-3-5-7-19/h8-11,17-19,26H,3-7,12-16H2,1-2H3

InChI_3D 1S/C28H34O4/c1-17-12-22(29)27-24(14-17)32-25-15-18(2)13-23(30)28(25)26(27)20-8-10-21(11-9-20)31-16-19-6-4-3-5-7-19/h8-11,17-19,26H,3-7,12-16H2,1-2H3/t17-,18+,26+

AuxInfo 1/0/N:26,27,17,18,19,20,21,1,2,3,4,15,16,13,14,28,23,24,25,5,6,11,12,9,10,22,7,8,29,30,32,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(22,23)(24,25)(27,28)(29,30)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7;s8;s9;s10;s11;s12;;s17;s17;s18;s19;s5s7s8;s13s15;s14s16;s20s21;s23;s24;s25;d11;d12;s9s10;s6s28;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:3.3778,2.7872,0;4.7086,1.674,0;4.0228,3.5582,0;5.3536,2.445,0;3.724,1.849,0;5.0139,3.391,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;;5.2154,.0028,0;5.3995,8.6296,0;6.0442,7.8651,0;4.414,8.4593,0;5.6999,6.9207,0;4.0698,7.5148,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;4.711,6.7408,0;-.5952,-2.6514,0;6.9394,-.7024,0;5.3121,5.0972,0;.8679,1.5079,0;4.3398,1.5094,0;2.6038,-1.5046,0;5.6555,4.1581,0;2.8852,2.8726,0;4.8797,1.2042,0;3.8497,4.0273,0;5.8459,2.3575,0;1.1887,-1.8868,0;.5468,-1.8866,0;4.663,-1.8903,0;4.0206,-1.8896,0;-.4922,-.0878,0;-.1728,.4692,0;5.3869,.4725,0;5.7078,-.0842,0;5.2291,9.0997,0;5.8323,8.8799,0;6.365,8.2486,0;6.4773,7.6154,0;3.9218,8.5468,0;4.4152,8.9593,0;6.1925,6.8346,0;5.7017,6.4207,0;3.7468,7.1332,0;3.6374,7.7659,0;2.2783,.8885,0;-.4925,-.9194,0;5.3861,-1.4754,0;4.2774,6.4918,0;-1.0654,-2.4813,0;-.125,-2.8214,0;-.7653,-3.1216,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;5.7817,5.269,0;4.8425,4.9255,0;

Duplicates CHEMBL5190988_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190988_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190988_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190988_s0.sdf

Formula	C₂₈H₃₄O₄
MW	434.57
InChIKey	QCHLAUFTEMOZFW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	6.2657
PSA	52.6
MR	126.121
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.72758
PM7_Total_Energy_ev	-5079.8578
PM7_Electronic_Energy_ev	-47910.87951
PM7_Dipole_Debye	7.91474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-0.318
PM7_COSMO_Area_square_ang	450.86
PM7_COSMO_Volue_cubic_ang	548.34
PM7_Electron_Affinity_ev	0.318
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	2.3626899065075655
OPENEYE_Name	(3~{S},6~{R})-9-[4-(cyclohexylmethoxy)phenyl]-3,6-dimethyl-3,4,5,6,7,9-hexahydro-2~{H}-xanthene-1,8-dione
SMILES	c1cc(ccc1C2C3=C(CC(CC3=O)C)OC4=C2C(=O)CC(C4)C)OCC5CCCCC5
Canonical_SMILES	C[C@@H]1CC(=O)C2=C(C1)OC1=C([C@H]2c2ccc(cc2)OCC2CCCCC2)C(=O)C[C@@H](C1)C
InChI	1/C28H34O4/c1-17-12-22(29)27-24(14-17)32-25-15-18(2)13-23(30)28(25)26(27)20-8-10-21(11-9-20)31-16-19-6-4-3-5-7-19/h8-11,17-19,26H,3-7,12-16H2,1-2H3
InChI_3D	1S/C28H34O4/c1-17-12-22(29)27-24(14-17)32-25-15-18(2)13-23(30)28(25)26(27)20-8-10-21(11-9-20)31-16-19-6-4-3-5-7-19/h8-11,17-19,26H,3-7,12-16H2,1-2H3/t17-,18+,26+
AuxInfo	1/0/N:26,27,17,18,19,20,21,1,2,3,4,15,16,13,14,28,23,24,25,5,6,11,12,9,10,22,7,8,29,30,32,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(22,23)(24,25)(27,28)(29,30)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7;s8;s9;s10;s11;s12;;s17;s17;s18;s19;s5s7s8;s13s15;s14s16;s20s21;s23;s24;s25;d11;d12;s9s10;s6s28;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:3.3778,2.7872,0;4.7086,1.674,0;4.0228,3.5582,0;5.3536,2.445,0;3.724,1.849,0;5.0139,3.391,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;;5.2154,.0028,0;5.3995,8.6296,0;6.0442,7.8651,0;4.414,8.4593,0;5.6999,6.9207,0;4.0698,7.5148,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;4.711,6.7408,0;-.5952,-2.6514,0;6.9394,-.7024,0;5.3121,5.0972,0;.8679,1.5079,0;4.3398,1.5094,0;2.6038,-1.5046,0;5.6555,4.1581,0;2.8852,2.8726,0;4.8797,1.2042,0;3.8497,4.0273,0;5.8459,2.3575,0;1.1887,-1.8868,0;.5468,-1.8866,0;4.663,-1.8903,0;4.0206,-1.8896,0;-.4922,-.0878,0;-.1728,.4692,0;5.3869,.4725,0;5.7078,-.0842,0;5.2291,9.0997,0;5.8323,8.8799,0;6.365,8.2486,0;6.4773,7.6154,0;3.9218,8.5468,0;4.4152,8.9593,0;6.1925,6.8346,0;5.7017,6.4207,0;3.7468,7.1332,0;3.6374,7.7659,0;2.2783,.8885,0;-.4925,-.9194,0;5.3861,-1.4754,0;4.2774,6.4918,0;-1.0654,-2.4813,0;-.125,-2.8214,0;-.7653,-3.1216,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;5.7817,5.269,0;4.8425,4.9255,0;
Duplicates	CHEMBL5190988_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190988_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190988_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190988_s0.sdf