CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101616_t1 (1724)

Formula C₁₆H₁₆O₇

MW 320.3

InChIKey KTJRYWNLTBIGSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.0892

PSA 99.13

MR 77.9633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.49073

PM7_Total_Energy_ev -4247.68053

PM7_Electronic_Energy_ev -30333.14414

PM7_Dipole_Debye 3.50747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.006

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 323.78

PM7_COSMO_Volue_cubic_ang 370.6

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 10.006

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -5.4205

PM7_Electronigativity_ev 5.4205

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 3.2037749700141753

OPENEYE_Name [(1~{R})-1-(acetoxymethyl)-1-(hydroxymethyl)-3-oxo-isobenzofuran-4-yl] (~{E})-but-2-enoate

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

Canonical_SMILES C/C=C/C(=O)Oc1cccc2c1C(=O)O[C@]2(CO)COC(=O)C

InChI 1/C16H16O7/c1-3-5-13(19)22-12-7-4-6-11-14(12)15(20)23-16(11,8-17)9-21-10(2)18/h3-7,17H,8-9H2,1-2H3

InChI_3D 1S/C16H16O7/c1-3-5-13(19)22-12-7-4-6-11-14(12)15(20)23-16(11,8-17)9-21-10(2)18/h3-7,17H,8-9H2,1-2H3/b5-3+/t16-/m1/s1

AuxInfo 1/0/N:8,13,9,1,14,2,3,15,16,10,5,6,11,4,7,12,21,18,19,17,23,22,20/rA:39cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;;;s5;s10;w9s11;s12;s12;d7;d10;d11;s7s12;s15;s6s11;s10s16;s1;s2;s3;s8;s8;s8;s9;s13;s13;s13;s14;s15;s15;s16;s16;s21;/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;.8657,-5.5037,0;.8663,-4.5037,0;5.2919,.811,0;.0011,-3.0032,0;2.6938,.311,0;6.1579,1.3111,0;.0006,-4.0032,0;1.9822,1.9098,0;3.5598,.811,0;3.0028,-2.2695,0;5.2919,-.189,0;-.8646,-2.5027,0;3.2858,-.5036,0;1.5755,2.8233,0;.8674,-2.5037,0;4.4258,1.311,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;1.3657,-5.504,0;.3657,-5.5034,0;.8655,-6.0037,0;1.2995,-4.2539,0;5.9079,1.7441,0;6.4079,.8781,0;6.5909,1.5611,0;-.4326,-4.253,0;1.5254,1.7064,0;2.4389,2.1131,0;3.8098,.378,0;3.3098,1.244,0;1.0782,2.8757,0;

Duplicates CHEMBL101616_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101616_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101616_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101616_t1.sdf

Formula	C₁₆H₁₆O₇
MW	320.3
InChIKey	KTJRYWNLTBIGSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.0892
PSA	99.13
MR	77.9633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.49073
PM7_Total_Energy_ev	-4247.68053
PM7_Electronic_Energy_ev	-30333.14414
PM7_Dipole_Debye	3.50747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.006
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	323.78
PM7_COSMO_Volue_cubic_ang	370.6
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	10.006
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-5.4205
PM7_Electronigativity_ev	5.4205
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	3.2037749700141753
OPENEYE_Name	[(1~{R})-1-(acetoxymethyl)-1-(hydroxymethyl)-3-oxo-isobenzofuran-4-yl] (~{E})-but-2-enoate
SMILES	c1cc2c(c(c1)OC(=O)C=CC)C(=O)OC2(CO)COC(=O)C
Canonical_SMILES	C/C=C/C(=O)Oc1cccc2c1C(=O)O[C@]2(CO)COC(=O)C
InChI	1/C16H16O7/c1-3-5-13(19)22-12-7-4-6-11-14(12)15(20)23-16(11,8-17)9-21-10(2)18/h3-7,17H,8-9H2,1-2H3
InChI_3D	1S/C16H16O7/c1-3-5-13(19)22-12-7-4-6-11-14(12)15(20)23-16(11,8-17)9-21-10(2)18/h3-7,17H,8-9H2,1-2H3/b5-3+/t16-/m1/s1
AuxInfo	1/0/N:8,13,9,1,14,2,3,15,16,10,5,6,11,4,7,12,21,18,19,17,23,22,20/rA:39cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;;;s5;s10;w9s11;s12;s12;d7;d10;d11;s7s12;s15;s6s11;s10s16;s1;s2;s3;s8;s8;s8;s9;s13;s13;s13;s14;s15;s15;s16;s16;s21;/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;.8657,-5.5037,0;.8663,-4.5037,0;5.2919,.811,0;.0011,-3.0032,0;2.6938,.311,0;6.1579,1.3111,0;.0006,-4.0032,0;1.9822,1.9098,0;3.5598,.811,0;3.0028,-2.2695,0;5.2919,-.189,0;-.8646,-2.5027,0;3.2858,-.5036,0;1.5755,2.8233,0;.8674,-2.5037,0;4.4258,1.311,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;1.3657,-5.504,0;.3657,-5.5034,0;.8655,-6.0037,0;1.2995,-4.2539,0;5.9079,1.7441,0;6.4079,.8781,0;6.5909,1.5611,0;-.4326,-4.253,0;1.5254,1.7064,0;2.4389,2.1131,0;3.8098,.378,0;3.3098,1.244,0;1.0782,2.8757,0;
Duplicates	CHEMBL101616_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101616_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101616_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101616_t1.sdf