CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100583 (610)

Formula C₃₈H₅₀O₁₂

MW 698.81

InChIKey PTRZVWYLGNQTOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 103

Rotat_Bonds 27

Unbranched_Chain 16

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.38

logP 5.6678

PSA 164.12

MR 183.203

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -490.73765

PM7_Total_Energy_ev -8886.45147

PM7_Electronic_Energy_ev -104715.87872

PM7_Dipole_Debye 0.80555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 660.32

PM7_COSMO_Volue_cubic_ang 898.98

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.84228858060078

OPENEYE_Name [(1~{R})-4-[14-[(1~{R})-1-(acetoxymethyl)-1-(hydroxymethyl)-3-oxo-isobenzofuran-4-yl]oxytetradecoxy]-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl acetate

SMILES c1cc2c(c(c1)OCCCCCCCCCCCCCCOc3cccc4c3C(=O)OC4(CO)COC(=O)C)C(=O)OC2(CO)COC(=O)C

Canonical_SMILES OC[C@]1(COC(=O)C)OC(=O)c2c1cccc2OCCCCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(=O)C

InChI 1/C38H50O12/c1-27(41)47-25-37(23-39)29-17-15-19-31(33(29)35(43)49-37)45-21-13-11-9-7-5-3-4-6-8-10-12-14-22-46-32-20-16-18-30-34(32)36(44)50-38(30,24-40)26-48-28(2)42/h15-20,39-40H,3-14,21-26H2,1-2H3

InChI_3D 1S/C38H50O12/c1-27(41)47-25-37(23-39)29-17-15-19-31(33(29)35(43)49-37)45-21-13-11-9-7-5-3-4-6-8-10-12-14-22-46-32-20-16-18-30-34(32)36(44)50-38(30,24-40)26-48-28(2)42/h15-20,39-40H,3-14,21-26H2,1-2H3/t37-,38-/m1/s1

AuxInfo 1/0/N:19,20,25,26,27,28,29,30,31,32,33,34,35,36,1,2,3,4,5,6,37,38,21,22,23,24,15,16,9,10,11,12,7,8,13,14,17,18,45,46,41,42,39,40,47,48,49,50,43,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7;s8;;;s9;s10;s15;s16;s17;s18;s17;s18;;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;d13;d14;d15;d16;s13s17;s14s18;s21;s22;s11s37;s12s38;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s19;s19;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;s36;s36;s37;s37;s38;s38;s45;s46;/rC:;14.721,-12.5147,0;.868,.5079,0;13.853,-13.0226,0;0,-1.0058,0;14.721,-11.5089,0;1.736,-1.0071,0;12.985,-11.5076,0;1.736,0,0;12.985,-12.5147,0;.868,-1.5037,0;13.853,-11.011,0;2.6938,-1.3184,0;12.0272,-11.1963,0;5.2919,.811,0;10.2952,-14.8258,0;2.6938,.311,0;12.0272,-12.8257,0;6.1579,1.3111,0;9.4292,-15.3258,0;1.9822,1.9098,0;12.7389,-14.4245,0;3.5598,.811,0;11.1612,-13.3257,0;6.9276,-6.0071,0;7.7934,-6.5076,0;6.0619,-5.5066,0;8.6591,-7.0081,0;5.1962,-5.0061,0;9.5249,-7.5086,0;4.3304,-4.5057,0;10.3906,-8.0091,0;3.4647,-4.0052,0;11.2564,-8.5096,0;2.5989,-3.5047,0;12.1221,-9.01,0;1.7332,-3.0042,0;12.9878,-9.5105,0;3.0028,-2.2695,0;11.7183,-10.2452,0;5.2919,-.189,0;11.1613,-15.3257,0;3.2858,-.5036,0;11.4352,-12.0111,0;1.5755,2.8233,0;13.1455,-15.3381,0;.8674,-2.5037,0;13.8536,-10.011,0;4.4258,1.311,0;10.2952,-13.8258,0;-.4337,.2487,0;15.1548,-12.7635,0;.868,1.0079,0;13.853,-13.5226,0;-.4327,-1.2564,0;15.1537,-11.2583,0;5.9079,1.7441,0;6.4079,.8781,0;6.5909,1.5611,0;9.6792,-15.7588,0;9.1792,-14.8928,0;8.9962,-15.5758,0;1.5254,1.7064,0;2.4389,2.1131,0;13.1957,-14.2212,0;12.2821,-14.6278,0;3.8098,.378,0;3.3098,1.244,0;11.4112,-13.7587,0;10.9112,-12.8927,0;6.6774,-6.44,0;7.1779,-5.5742,0;8.0436,-6.0747,0;7.5431,-6.9405,0;5.8117,-5.9395,0;6.3121,-5.0738,0;8.9094,-6.5752,0;8.4089,-7.441,0;4.9459,-5.439,0;5.4464,-4.5733,0;9.7751,-7.0757,0;9.2746,-7.9415,0;4.0802,-4.9385,0;4.5807,-4.0728,0;10.6409,-7.5762,0;10.1404,-8.4419,0;3.2144,-4.438,0;3.7149,-3.5723,0;11.5066,-8.0767,0;11.0061,-8.9424,0;2.3487,-3.9375,0;2.8492,-3.0718,0;12.3723,-8.5772,0;11.8719,-9.4429,0;1.4829,-3.4371,0;1.9834,-2.5713,0;13.2381,-9.0777,0;12.7376,-9.9434,0;1.0782,2.8757,0;13.6428,-15.3904,0;

Duplicates CHEMBL100583

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100583.sdf

Formula	C₃₈H₅₀O₁₂
MW	698.81
InChIKey	PTRZVWYLGNQTOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	103
Rotat_Bonds	27
Unbranched_Chain	16
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.38
logP	5.6678
PSA	164.12
MR	183.203
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-490.73765
PM7_Total_Energy_ev	-8886.45147
PM7_Electronic_Energy_ev	-104715.87872
PM7_Dipole_Debye	0.80555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	660.32
PM7_COSMO_Volue_cubic_ang	898.98
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.84228858060078
OPENEYE_Name	[(1~{R})-4-[14-[(1~{R})-1-(acetoxymethyl)-1-(hydroxymethyl)-3-oxo-isobenzofuran-4-yl]oxytetradecoxy]-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl acetate
SMILES	c1cc2c(c(c1)OCCCCCCCCCCCCCCOc3cccc4c3C(=O)OC4(CO)COC(=O)C)C(=O)OC2(CO)COC(=O)C
Canonical_SMILES	OC[C@]1(COC(=O)C)OC(=O)c2c1cccc2OCCCCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(=O)C
InChI	1/C38H50O12/c1-27(41)47-25-37(23-39)29-17-15-19-31(33(29)35(43)49-37)45-21-13-11-9-7-5-3-4-6-8-10-12-14-22-46-32-20-16-18-30-34(32)36(44)50-38(30,24-40)26-48-28(2)42/h15-20,39-40H,3-14,21-26H2,1-2H3
InChI_3D	1S/C38H50O12/c1-27(41)47-25-37(23-39)29-17-15-19-31(33(29)35(43)49-37)45-21-13-11-9-7-5-3-4-6-8-10-12-14-22-46-32-20-16-18-30-34(32)36(44)50-38(30,24-40)26-48-28(2)42/h15-20,39-40H,3-14,21-26H2,1-2H3/t37-,38-/m1/s1
AuxInfo	1/0/N:19,20,25,26,27,28,29,30,31,32,33,34,35,36,1,2,3,4,5,6,37,38,21,22,23,24,15,16,9,10,11,12,7,8,13,14,17,18,45,46,41,42,39,40,47,48,49,50,43,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7;s8;;;s9;s10;s15;s16;s17;s18;s17;s18;;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;d13;d14;d15;d16;s13s17;s14s18;s21;s22;s11s37;s12s38;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s19;s19;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;s36;s36;s37;s37;s38;s38;s45;s46;/rC:;14.721,-12.5147,0;.868,.5079,0;13.853,-13.0226,0;0,-1.0058,0;14.721,-11.5089,0;1.736,-1.0071,0;12.985,-11.5076,0;1.736,0,0;12.985,-12.5147,0;.868,-1.5037,0;13.853,-11.011,0;2.6938,-1.3184,0;12.0272,-11.1963,0;5.2919,.811,0;10.2952,-14.8258,0;2.6938,.311,0;12.0272,-12.8257,0;6.1579,1.3111,0;9.4292,-15.3258,0;1.9822,1.9098,0;12.7389,-14.4245,0;3.5598,.811,0;11.1612,-13.3257,0;6.9276,-6.0071,0;7.7934,-6.5076,0;6.0619,-5.5066,0;8.6591,-7.0081,0;5.1962,-5.0061,0;9.5249,-7.5086,0;4.3304,-4.5057,0;10.3906,-8.0091,0;3.4647,-4.0052,0;11.2564,-8.5096,0;2.5989,-3.5047,0;12.1221,-9.01,0;1.7332,-3.0042,0;12.9878,-9.5105,0;3.0028,-2.2695,0;11.7183,-10.2452,0;5.2919,-.189,0;11.1613,-15.3257,0;3.2858,-.5036,0;11.4352,-12.0111,0;1.5755,2.8233,0;13.1455,-15.3381,0;.8674,-2.5037,0;13.8536,-10.011,0;4.4258,1.311,0;10.2952,-13.8258,0;-.4337,.2487,0;15.1548,-12.7635,0;.868,1.0079,0;13.853,-13.5226,0;-.4327,-1.2564,0;15.1537,-11.2583,0;5.9079,1.7441,0;6.4079,.8781,0;6.5909,1.5611,0;9.6792,-15.7588,0;9.1792,-14.8928,0;8.9962,-15.5758,0;1.5254,1.7064,0;2.4389,2.1131,0;13.1957,-14.2212,0;12.2821,-14.6278,0;3.8098,.378,0;3.3098,1.244,0;11.4112,-13.7587,0;10.9112,-12.8927,0;6.6774,-6.44,0;7.1779,-5.5742,0;8.0436,-6.0747,0;7.5431,-6.9405,0;5.8117,-5.9395,0;6.3121,-5.0738,0;8.9094,-6.5752,0;8.4089,-7.441,0;4.9459,-5.439,0;5.4464,-4.5733,0;9.7751,-7.0757,0;9.2746,-7.9415,0;4.0802,-4.9385,0;4.5807,-4.0728,0;10.6409,-7.5762,0;10.1404,-8.4419,0;3.2144,-4.438,0;3.7149,-3.5723,0;11.5066,-8.0767,0;11.0061,-8.9424,0;2.3487,-3.9375,0;2.8492,-3.0718,0;12.3723,-8.5772,0;11.8719,-9.4429,0;1.4829,-3.4371,0;1.9834,-2.5713,0;13.2381,-9.0777,0;12.7376,-9.9434,0;1.0782,2.8757,0;13.6428,-15.3904,0;
Duplicates	CHEMBL100583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100583.sdf