CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100739 (786)

Formula C₂₄H₃₆O₆

MW 420.54

InChIKey VSGACOVOIOAIMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 17

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.78

logP 4.9074

PSA 82.06

MR 116.693

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.13738

PM7_Total_Energy_ev -5206.60654

PM7_Electronic_Energy_ev -43404.42689

PM7_Dipole_Debye 4.52569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 492.27

PM7_COSMO_Volue_cubic_ang 551.17

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 2.9070568925904654

OPENEYE_Name [(1~{S})-4-dodecoxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl acetate

SMILES c1cc2c(c(c1)OCCCCCCCCCCCC)C(=O)OC2(CO)COC(=O)C

Canonical_SMILES CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@@]2(CO)COC(=O)C

InChI 1/C24H36O6/c1-3-4-5-6-7-8-9-10-11-12-16-28-21-15-13-14-20-22(21)23(27)30-24(20,17-25)18-29-19(2)26/h13-15,25H,3-12,16-18H2,1-2H3

InChI_3D 1S/C24H36O6/c1-3-4-5-6-7-8-9-10-11-12-16-28-21-15-13-14-20-22(21)23(27)30-24(20,17-25)18-29-19(2)26/h13-15,25H,3-12,16-18H2,1-2H3/t24-/m0/s1

AuxInfo 1/0/N:11,10,14,15,16,17,18,19,20,21,22,23,1,2,3,24,12,13,8,5,6,4,7,9,28,26,25,29,30,27/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s5;s8;;s9;s9;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;d7;d8;s7s9;s12;s6s24;s8s13;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;2.6938,-1.3184,0;5.2919,.811,0;2.6938,.311,0;6.1579,1.3111,0;11.2559,-9.2596,0;1.9822,1.9098,0;3.5598,.811,0;10.3902,-8.7591,0;9.5244,-8.2586,0;8.6587,-7.7581,0;7.793,-7.2576,0;6.9272,-6.7571,0;6.0615,-6.2566,0;5.1957,-5.7561,0;4.33,-5.2557,0;3.4642,-4.7552,0;2.5985,-4.2547,0;1.7328,-3.7542,0;3.0028,-2.2695,0;5.2919,-.189,0;3.2858,-.5036,0;1.5755,2.8233,0;.867,-3.2537,0;4.4258,1.311,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;5.9079,1.7441,0;6.4079,.8781,0;6.5909,1.5611,0;11.5062,-8.8267,0;11.0057,-9.6924,0;11.6888,-9.5098,0;1.5254,1.7064,0;2.4389,2.1131,0;3.8098,.378,0;3.3098,1.244,0;10.1399,-9.1919,0;10.6404,-8.3262,0;9.2742,-8.6915,0;9.7747,-7.8257,0;8.4085,-8.191,0;8.9089,-7.3252,0;7.5427,-7.6905,0;8.0432,-6.8247,0;6.677,-7.19,0;7.1775,-6.3242,0;5.8112,-6.6895,0;6.3117,-5.8238,0;4.9455,-6.189,0;5.446,-5.3233,0;4.0797,-5.6885,0;4.5802,-4.8228,0;3.214,-5.188,0;3.7145,-4.3223,0;2.3483,-4.6875,0;2.8487,-3.8218,0;1.4825,-4.1871,0;1.983,-3.3213,0;1.0782,2.8757,0;

Duplicates CHEMBL100739;CHEMBL102106

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100739.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100739.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100739.sdf

Formula	C₂₄H₃₆O₆
MW	420.54
InChIKey	VSGACOVOIOAIMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	17
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.78
logP	4.9074
PSA	82.06
MR	116.693
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.13738
PM7_Total_Energy_ev	-5206.60654
PM7_Electronic_Energy_ev	-43404.42689
PM7_Dipole_Debye	4.52569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	492.27
PM7_COSMO_Volue_cubic_ang	551.17
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	2.9070568925904654
OPENEYE_Name	[(1~{S})-4-dodecoxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl acetate
SMILES	c1cc2c(c(c1)OCCCCCCCCCCCC)C(=O)OC2(CO)COC(=O)C
Canonical_SMILES	CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@@]2(CO)COC(=O)C
InChI	1/C24H36O6/c1-3-4-5-6-7-8-9-10-11-12-16-28-21-15-13-14-20-22(21)23(27)30-24(20,17-25)18-29-19(2)26/h13-15,25H,3-12,16-18H2,1-2H3
InChI_3D	1S/C24H36O6/c1-3-4-5-6-7-8-9-10-11-12-16-28-21-15-13-14-20-22(21)23(27)30-24(20,17-25)18-29-19(2)26/h13-15,25H,3-12,16-18H2,1-2H3/t24-/m0/s1
AuxInfo	1/0/N:11,10,14,15,16,17,18,19,20,21,22,23,1,2,3,24,12,13,8,5,6,4,7,9,28,26,25,29,30,27/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s5;s8;;s9;s9;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;d7;d8;s7s9;s12;s6s24;s8s13;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;2.6938,-1.3184,0;5.2919,.811,0;2.6938,.311,0;6.1579,1.3111,0;11.2559,-9.2596,0;1.9822,1.9098,0;3.5598,.811,0;10.3902,-8.7591,0;9.5244,-8.2586,0;8.6587,-7.7581,0;7.793,-7.2576,0;6.9272,-6.7571,0;6.0615,-6.2566,0;5.1957,-5.7561,0;4.33,-5.2557,0;3.4642,-4.7552,0;2.5985,-4.2547,0;1.7328,-3.7542,0;3.0028,-2.2695,0;5.2919,-.189,0;3.2858,-.5036,0;1.5755,2.8233,0;.867,-3.2537,0;4.4258,1.311,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;5.9079,1.7441,0;6.4079,.8781,0;6.5909,1.5611,0;11.5062,-8.8267,0;11.0057,-9.6924,0;11.6888,-9.5098,0;1.5254,1.7064,0;2.4389,2.1131,0;3.8098,.378,0;3.3098,1.244,0;10.1399,-9.1919,0;10.6404,-8.3262,0;9.2742,-8.6915,0;9.7747,-7.8257,0;8.4085,-8.191,0;8.9089,-7.3252,0;7.5427,-7.6905,0;8.0432,-6.8247,0;6.677,-7.19,0;7.1775,-6.3242,0;5.8112,-6.6895,0;6.3117,-5.8238,0;4.9455,-6.189,0;5.446,-5.3233,0;4.0797,-5.6885,0;4.5802,-4.8228,0;3.214,-5.188,0;3.7145,-4.3223,0;2.3483,-4.6875,0;2.8487,-3.8218,0;1.4825,-4.1871,0;1.983,-3.3213,0;1.0782,2.8757,0;
Duplicates	CHEMBL100739;CHEMBL102106
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100739.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100739.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100739.sdf