CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101365 (1444)

Formula C₁₆H₁₈O₆

MW 306.31

InChIKey WCZSZEYTIVGGSD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.3431

PSA 93.06

MR 79.5463

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.56738

PM7_Total_Energy_ev -3979.99268

PM7_Electronic_Energy_ev -27390.6389

PM7_Dipole_Debye 5.38091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 322.88

PM7_COSMO_Volue_cubic_ang 358.04

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -5.2595

PM7_Electronigativity_ev 5.2595

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 3.25860999528802

OPENEYE_Name (~{E})-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1~{H}-isobenzofuran-5-yl)hex-4-enoic acid

SMILES c12c(c(c(c(c1O)CC=CCCC(=O)O)OC)C)COC2=O

Canonical_SMILES COc1c(C/C=C/CCC(=O)O)c(O)c2c(c1C)COC2=O

InChI 1/C16H18O6/c1-9-11-8-22-16(20)13(11)14(19)10(15(9)21-2)6-4-3-5-7-12(17)18/h3-4,19H,5-8H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H18O6/c1-9-11-8-22-16(20)13(11)14(19)10(15(9)21-2)6-4-3-5-7-12(17)18/h3-4,19H,5-8H2,1-2H3,(H,17,18)/b4-3+

AuxInfo 1/1/N:12,13,9,8,15,14,16,11,3,4,2,10,1,5,6,7,18,21,20,17,22,19/E:(17,18)/F:12,13,9,8,15,14,16,11,3,4,2,10,1,5,6,7,21,18,20,17,22,19/rA:40nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;w8;;s2;s3;;s4s8;s9;s10s15;d7;d10;s7s11;s5;s10;s6s13;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;;.868,-.4979,0;0,1.0058,0;2.6938,-.3126,0;-2.3796,-1.3783,0;-2.3782,-2.3783,0;-4.9742,-3.882,0;2.6938,1.3168,0;.868,2.5137,0;-1.732,1.0008,0;-1.5143,-.8771,0;-3.2436,-2.8796,0;-4.1089,-3.3808,0;3.0028,-1.2637,0;-4.9728,-4.882,0;3.2858,.5022,0;.8674,-1.4979,0;-5.8409,-3.3832,0;-.8675,1.5033,0;-2.813,-1.1289,0;-1.9449,-2.6277,0;2.4905,1.7736,0;3.1268,1.5668,0;.368,2.5137,0;1.368,2.5137,0;.868,3.0137,0;-1.4808,.5685,0;-2.1643,.7495,0;-1.9833,1.433,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;-3.4942,-2.4469,0;-2.993,-3.3122,0;-3.8583,-3.8134,0;-4.3595,-2.9481,0;1.3003,-1.7481,0;-6.2736,-3.6338,0;

Duplicates CHEMBL101365

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101365.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101365.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101365.sdf

Formula	C₁₆H₁₈O₆
MW	306.31
InChIKey	WCZSZEYTIVGGSD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.3431
PSA	93.06
MR	79.5463
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.56738
PM7_Total_Energy_ev	-3979.99268
PM7_Electronic_Energy_ev	-27390.6389
PM7_Dipole_Debye	5.38091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	322.88
PM7_COSMO_Volue_cubic_ang	358.04
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-5.2595
PM7_Electronigativity_ev	5.2595
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	3.25860999528802
OPENEYE_Name	(~{E})-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1~{H}-isobenzofuran-5-yl)hex-4-enoic acid
SMILES	c12c(c(c(c(c1O)CC=CCCC(=O)O)OC)C)COC2=O
Canonical_SMILES	COc1c(C/C=C/CCC(=O)O)c(O)c2c(c1C)COC2=O
InChI	1/C16H18O6/c1-9-11-8-22-16(20)13(11)14(19)10(15(9)21-2)6-4-3-5-7-12(17)18/h3-4,19H,5-8H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H18O6/c1-9-11-8-22-16(20)13(11)14(19)10(15(9)21-2)6-4-3-5-7-12(17)18/h3-4,19H,5-8H2,1-2H3,(H,17,18)/b4-3+
AuxInfo	1/1/N:12,13,9,8,15,14,16,11,3,4,2,10,1,5,6,7,18,21,20,17,22,19/E:(17,18)/F:12,13,9,8,15,14,16,11,3,4,2,10,1,5,6,7,21,18,20,17,22,19/rA:40nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;w8;;s2;s3;;s4s8;s9;s10s15;d7;d10;s7s11;s5;s10;s6s13;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;;.868,-.4979,0;0,1.0058,0;2.6938,-.3126,0;-2.3796,-1.3783,0;-2.3782,-2.3783,0;-4.9742,-3.882,0;2.6938,1.3168,0;.868,2.5137,0;-1.732,1.0008,0;-1.5143,-.8771,0;-3.2436,-2.8796,0;-4.1089,-3.3808,0;3.0028,-1.2637,0;-4.9728,-4.882,0;3.2858,.5022,0;.8674,-1.4979,0;-5.8409,-3.3832,0;-.8675,1.5033,0;-2.813,-1.1289,0;-1.9449,-2.6277,0;2.4905,1.7736,0;3.1268,1.5668,0;.368,2.5137,0;1.368,2.5137,0;.868,3.0137,0;-1.4808,.5685,0;-2.1643,.7495,0;-1.9833,1.433,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;-3.4942,-2.4469,0;-2.993,-3.3122,0;-3.8583,-3.8134,0;-4.3595,-2.9481,0;1.3003,-1.7481,0;-6.2736,-3.6338,0;
Duplicates	CHEMBL101365
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101365.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101365.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101365.sdf