CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111191_t0 (12164)

Formula C₃₅H₄₄O₇

MW 576.73

InChIKey QWHFBKKUXPBZKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 22

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.99

logP 8.001

PSA 106.97

MR 164.424

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.65466

PM7_Total_Energy_ev -6960.29447

PM7_Electronic_Energy_ev -73740.88466

PM7_Dipole_Debye 5.37909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.989

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 566.28

PM7_COSMO_Volue_cubic_ang 751.51

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 9.989

PM7_Energy_Gap_ev 9.06

PM7_Global_Hardness_ev 4.53

PM7_Global_Softness_ev 0.22075055187637968

PM7_Chemical_Potential_ev -5.459

PM7_Electronigativity_ev 5.459

PM7_Back_Donation_Energy_ev -1.1325

PM7_Electrophilicity_ev 3.289258388520971

OPENEYE_Name (3-benzoylphenyl) 2-[(2~{R})-4-hexadecanoyl-5-hydroxy-3-oxo-2-furyl]acetate

SMILES c1ccc(cc1)C(=O)c2cccc(c2)OC(=O)CC3C(=O)C(=C(O3)O)C(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@@H](C1=O)CC(=O)Oc1cccc(c1)C(=O)c1ccccc1

InChI 1/C35H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-29(36)32-34(39)30(42-35(32)40)25-31(37)41-28-22-18-21-27(24-28)33(38)26-19-15-14-16-20-26/h14-16,18-22,24,30,40H,2-13,17,23,25H2,1H3

InChI_3D 1S/C35H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-29(36)32-34(39)30(42-35(32)40)25-31(37)41-28-22-18-21-27(24-28)33(38)26-19-15-14-16-20-26/h14-16,18-22,24,30,40H,2-13,17,23,25H2,1H3/t30-/m1/s1

AuxInfo 1/0/N:20,23,25,27,29,31,33,35,34,32,30,28,26,1,2,3,24,4,5,6,7,8,21,9,22,10,11,12,17,19,18,13,16,15,14,38,39,37,36,41,42,40/E:(15,16)(19,20)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;s13;s10s11;s13;;s15;;s17;s18s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;d15;d16;d17;d18;s14s19;s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s41;/rC:4.0903,10.9271,0;4.5906,10.0612,0;3.0903,10.9325,0;4.2013,5.9388,0;4.0858,9.1919,0;2.5855,10.0632,0;3.6997,6.8039,0;3.6978,5.0688,0;2.1962,5.9379,0;3.0807,9.1885,0;2.6997,6.8079,0;2.6927,5.064,0;;-.3065,.9518,0;1.0015,0,0;2.2019,7.6752,0;-.5888,-.8082,0;2.6908,3.3319,0;1.3133,.9518,0;-15.5046,.7793,0;-1.5832,-.7024,0;2.1899,2.4664,0;-14.5102,.6734,0;-2.5776,-.5966,0;-13.5158,.5676,0;-3.572,-.4907,0;-12.5215,.4618,0;-4.5664,-.3849,0;-11.5271,.3559,0;-5.5608,-.2791,0;-10.5327,.2501,0;-6.5551,-.1732,0;-9.5383,.1443,0;-7.5495,-.0674,0;-8.5439,.0384,0;1.5883,-.8097,0;1.2019,7.6777,0;-.1833,-1.7223,0;3.6908,3.3308,0;.5008,1.5426,0;-1.2577,1.2604,0;2.1918,4.1985,0;4.3414,11.3594,0;5.0906,10.0607,0;2.842,11.3665,0;4.7013,5.939,0;4.336,8.759,0;2.0855,10.0659,0;3.9502,7.2367,0;3.9486,4.6363,0;1.6962,5.9399,0;1.7697,.7476,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;2.6227,2.216,0;1.7572,2.7169,0;-14.5631,.1762,0;-14.4573,1.1706,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-13.5688,.0704,0;-13.4629,1.0648,0;-3.5191,.0064,0;-3.6249,-.9879,0;-12.5744,-.0354,0;-12.4685,.9589,0;-4.5135,.1123,0;-4.6193,-.8821,0;-11.58,-.1413,0;-11.4742,.8531,0;-5.5078,.2181,0;-5.6137,-.7763,0;-10.5856,-.2471,0;-10.4798,.7473,0;-6.5022,.3239,0;-6.6081,-.6704,0;-9.5912,-.3529,0;-9.4854,.6414,0;-7.4966,.4298,0;-7.6024,-.5646,0;-8.5968,-.4588,0;-8.491,.5356,0;-1.6291,.9257,0;

Duplicates CHEMBL111191_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111191_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111191_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111191_t0.sdf

Formula	C₃₅H₄₄O₇
MW	576.73
InChIKey	QWHFBKKUXPBZKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	22
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.99
logP	8.001
PSA	106.97
MR	164.424
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.65466
PM7_Total_Energy_ev	-6960.29447
PM7_Electronic_Energy_ev	-73740.88466
PM7_Dipole_Debye	5.37909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.989
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	566.28
PM7_COSMO_Volue_cubic_ang	751.51
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	9.989
PM7_Energy_Gap_ev	9.06
PM7_Global_Hardness_ev	4.53
PM7_Global_Softness_ev	0.22075055187637968
PM7_Chemical_Potential_ev	-5.459
PM7_Electronigativity_ev	5.459
PM7_Back_Donation_Energy_ev	-1.1325
PM7_Electrophilicity_ev	3.289258388520971
OPENEYE_Name	(3-benzoylphenyl) 2-[(2~{R})-4-hexadecanoyl-5-hydroxy-3-oxo-2-furyl]acetate
SMILES	c1ccc(cc1)C(=O)c2cccc(c2)OC(=O)CC3C(=O)C(=C(O3)O)C(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@@H](C1=O)CC(=O)Oc1cccc(c1)C(=O)c1ccccc1
InChI	1/C35H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-29(36)32-34(39)30(42-35(32)40)25-31(37)41-28-22-18-21-27(24-28)33(38)26-19-15-14-16-20-26/h14-16,18-22,24,30,40H,2-13,17,23,25H2,1H3
InChI_3D	1S/C35H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-29(36)32-34(39)30(42-35(32)40)25-31(37)41-28-22-18-21-27(24-28)33(38)26-19-15-14-16-20-26/h14-16,18-22,24,30,40H,2-13,17,23,25H2,1H3/t30-/m1/s1
AuxInfo	1/0/N:20,23,25,27,29,31,33,35,34,32,30,28,26,1,2,3,24,4,5,6,7,8,21,9,22,10,11,12,17,19,18,13,16,15,14,38,39,37,36,41,42,40/E:(15,16)(19,20)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;s13;s10s11;s13;;s15;;s17;s18s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;d15;d16;d17;d18;s14s19;s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s41;/rC:4.0903,10.9271,0;4.5906,10.0612,0;3.0903,10.9325,0;4.2013,5.9388,0;4.0858,9.1919,0;2.5855,10.0632,0;3.6997,6.8039,0;3.6978,5.0688,0;2.1962,5.9379,0;3.0807,9.1885,0;2.6997,6.8079,0;2.6927,5.064,0;;-.3065,.9518,0;1.0015,0,0;2.2019,7.6752,0;-.5888,-.8082,0;2.6908,3.3319,0;1.3133,.9518,0;-15.5046,.7793,0;-1.5832,-.7024,0;2.1899,2.4664,0;-14.5102,.6734,0;-2.5776,-.5966,0;-13.5158,.5676,0;-3.572,-.4907,0;-12.5215,.4618,0;-4.5664,-.3849,0;-11.5271,.3559,0;-5.5608,-.2791,0;-10.5327,.2501,0;-6.5551,-.1732,0;-9.5383,.1443,0;-7.5495,-.0674,0;-8.5439,.0384,0;1.5883,-.8097,0;1.2019,7.6777,0;-.1833,-1.7223,0;3.6908,3.3308,0;.5008,1.5426,0;-1.2577,1.2604,0;2.1918,4.1985,0;4.3414,11.3594,0;5.0906,10.0607,0;2.842,11.3665,0;4.7013,5.939,0;4.336,8.759,0;2.0855,10.0659,0;3.9502,7.2367,0;3.9486,4.6363,0;1.6962,5.9399,0;1.7697,.7476,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;2.6227,2.216,0;1.7572,2.7169,0;-14.5631,.1762,0;-14.4573,1.1706,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-13.5688,.0704,0;-13.4629,1.0648,0;-3.5191,.0064,0;-3.6249,-.9879,0;-12.5744,-.0354,0;-12.4685,.9589,0;-4.5135,.1123,0;-4.6193,-.8821,0;-11.58,-.1413,0;-11.4742,.8531,0;-5.5078,.2181,0;-5.6137,-.7763,0;-10.5856,-.2471,0;-10.4798,.7473,0;-6.5022,.3239,0;-6.6081,-.6704,0;-9.5912,-.3529,0;-9.4854,.6414,0;-7.4966,.4298,0;-7.6024,-.5646,0;-8.5968,-.4588,0;-8.491,.5356,0;-1.6291,.9257,0;
Duplicates	CHEMBL111191_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111191_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111191_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111191_t0.sdf