CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111191_t1 (12165)

Formula C₃₅H₄₄O₇

MW 576.73

InChIKey PKFHSJIRMSUMCG-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 23

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.33

logP 8.7339

PSA 114.04

MR 166.107

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.33556

PM7_Total_Energy_ev -6960.26739

PM7_Electronic_Energy_ev -63989.2179

PM7_Dipole_Debye 4.6017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 657.66

PM7_COSMO_Volue_cubic_ang 732.25

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 3.2081551466931875

OPENEYE_Name (3-benzoylphenyl) 2-(4-hexadecanoyl-3,5-dihydroxy-2-furyl)acetate

SMILES c1ccc(cc1)C(=O)c2cccc(c2)OC(=O)Cc3c(c(c(o3)O)C(=O)CCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(c1O)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/h14-16,18-22,24,39-40H,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/h14-16,18-22,24,39-40H,2-13,17,23,25H2,1H3

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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;s13;s10s11;s13;;d15;;s17;s18s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;s15;d16;d17;d18;s14s19;s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s36;s41;/rC:9.34,6.273,0;9.1321,5.2948,0;8.6007,6.9464,0;6.0835,2.4928,0;8.1752,4.9869,0;7.6438,6.6385,0;6.2899,3.4713,0;5.127,2.1835,0;4.5932,3.8343,0;7.4262,5.6572,0;5.5496,4.1436,0;4.377,2.8527,0;;-.3065,.9518,0;1.0015,0,0;5.7603,5.1212,0;-.5888,-.8082,0;3.2163,1.5672,0;1.3133,.9518,0;-15.5046,.7793,0;-1.5832,-.7024,0;2.2648,1.2595,0;-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;5.0191,5.7924,0;-.1833,-1.7223,0;3.9585,.897,0;.5008,1.5426,0;-1.2577,1.2604,0;3.4256,2.545,0;9.816,6.4261,0;9.5032,4.9597,0;8.7068,7.435,0;6.4551,2.1582,0;8.0713,4.4978,0;7.2742,6.9752,0;6.7657,3.6251,0;5.0238,1.6943,0;4.2231,4.1705,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;2.4186,.7837,0;2.1109,1.7352,0;-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;2.0856,-.7581,0;-1.6291,.9257,0;

Duplicates CHEMBL111191_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111191_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111191_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111191_t1.sdf

Formula	C₃₅H₄₄O₇
MW	576.73
InChIKey	PKFHSJIRMSUMCG-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	23
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.33
logP	8.7339
PSA	114.04
MR	166.107
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.33556
PM7_Total_Energy_ev	-6960.26739
PM7_Electronic_Energy_ev	-63989.2179
PM7_Dipole_Debye	4.6017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	657.66
PM7_COSMO_Volue_cubic_ang	732.25
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	3.2081551466931875
OPENEYE_Name	(3-benzoylphenyl) 2-(4-hexadecanoyl-3,5-dihydroxy-2-furyl)acetate
SMILES	c1ccc(cc1)C(=O)c2cccc(c2)OC(=O)Cc3c(c(c(o3)O)C(=O)CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)c1c(O)oc(c1O)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/h14-16,18-22,24,39-40H,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/h14-16,18-22,24,39-40H,2-13,17,23,25H2,1H3
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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;s13;s10s11;s13;;d15;;s17;s18s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;s15;d16;d17;d18;s14s19;s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s36;s41;/rC:9.34,6.273,0;9.1321,5.2948,0;8.6007,6.9464,0;6.0835,2.4928,0;8.1752,4.9869,0;7.6438,6.6385,0;6.2899,3.4713,0;5.127,2.1835,0;4.5932,3.8343,0;7.4262,5.6572,0;5.5496,4.1436,0;4.377,2.8527,0;;-.3065,.9518,0;1.0015,0,0;5.7603,5.1212,0;-.5888,-.8082,0;3.2163,1.5672,0;1.3133,.9518,0;-15.5046,.7793,0;-1.5832,-.7024,0;2.2648,1.2595,0;-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;5.0191,5.7924,0;-.1833,-1.7223,0;3.9585,.897,0;.5008,1.5426,0;-1.2577,1.2604,0;3.4256,2.545,0;9.816,6.4261,0;9.5032,4.9597,0;8.7068,7.435,0;6.4551,2.1582,0;8.0713,4.4978,0;7.2742,6.9752,0;6.7657,3.6251,0;5.0238,1.6943,0;4.2231,4.1705,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;2.4186,.7837,0;2.1109,1.7352,0;-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;2.0856,-.7581,0;-1.6291,.9257,0;
Duplicates	CHEMBL111191_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111191_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111191_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111191_t1.sdf