CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112304_s0 (13475)

Formula C₁₇H₂₄O₇

MW 340.37

InChIKey MZHWDOHRGUAYNT-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.645

PSA 116.45

MR 85.5502

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.03873

PM7_Total_Energy_ev -4479.58088

PM7_Electronic_Energy_ev -35070.89426

PM7_Dipole_Debye 2.0286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev 0.118

PM7_COSMO_Area_square_ang 339.47

PM7_COSMO_Volue_cubic_ang 409.76

PM7_Electron_Affinity_ev -0.118

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 2.1060662542182227

OPENEYE_Name 4-[4-methoxy-3-[(2~{S},3~{R},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]phenyl]butanoic acid

SMILES c1cc(c(cc1CCCC(=O)O)C2C(C(C(C(O2)C)O)O)O)OC

Canonical_SMILES COc1ccc(cc1[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)CCCC(=O)O

InChI 1/C17H24O7/c1-9-14(20)15(21)16(22)17(24-9)11-8-10(4-3-5-13(18)19)6-7-12(11)23-2/h6-9,14-17,20-22H,3-5H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H24O7/c1-9-14(20)15(21)16(22)17(24-9)11-8-10(4-3-5-13(18)19)6-7-12(11)23-2/h6-9,14-17,20-22H,3-5H2,1-2H3,(H,18,19)/t9-,14+,15+,16+,17-/m0/s1

AuxInfo 1/1/N:13,14,17,15,16,1,2,3,12,5,4,6,7,11,10,9,8,18,20,23,22,21,24,19/E:(18,19)/F:13,14,17,15,16,1,2,3,12,5,4,6,7,11,10,9,8,20,18,23,22,21,24,19/rA:48cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s8;s9;s10;s11;s12;;s5;s7;s15s16;d7;s8s12;s7;s9;s10;s11;s6s14;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:-4.5627,.8345,0;-4.2236,1.7808,0;-2.9295,.2492,0;-2.5903,1.1954,0;-3.9139,.0735,0;-3.2357,1.966,0;-5.2635,-3.6919,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.2132,2.441,0;-3.5448,3.6703,0;-4.2513,-.8678,0;-4.9261,-2.7506,0;-4.5887,-1.8092,0;-6.2475,-3.8704,0;0,2.0104,0;-4.617,-4.4548,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.8983,2.9074,0;-5.0546,.7446,0;-4.548,2.1613,0;-2.6067,-.1327,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-3.9262,3.347,0;-3.1634,3.9936,0;-3.8681,4.0517,0;-3.7807,-1.0365,0;-4.722,-.6991,0;-5.3968,-2.5819,0;-4.4555,-2.9193,0;-4.1181,-1.9779,0;-5.0594,-1.6405,0;-4.7857,-4.9255,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates CHEMBL112304_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112304_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112304_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112304_s0.sdf

Formula	C₁₇H₂₄O₇
MW	340.37
InChIKey	MZHWDOHRGUAYNT-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.645
PSA	116.45
MR	85.5502
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.03873
PM7_Total_Energy_ev	-4479.58088
PM7_Electronic_Energy_ev	-35070.89426
PM7_Dipole_Debye	2.0286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	0.118
PM7_COSMO_Area_square_ang	339.47
PM7_COSMO_Volue_cubic_ang	409.76
PM7_Electron_Affinity_ev	-0.118
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	2.1060662542182227
OPENEYE_Name	4-[4-methoxy-3-[(2~{S},3~{R},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]phenyl]butanoic acid
SMILES	c1cc(c(cc1CCCC(=O)O)C2C(C(C(C(O2)C)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)CCCC(=O)O
InChI	1/C17H24O7/c1-9-14(20)15(21)16(22)17(24-9)11-8-10(4-3-5-13(18)19)6-7-12(11)23-2/h6-9,14-17,20-22H,3-5H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H24O7/c1-9-14(20)15(21)16(22)17(24-9)11-8-10(4-3-5-13(18)19)6-7-12(11)23-2/h6-9,14-17,20-22H,3-5H2,1-2H3,(H,18,19)/t9-,14+,15+,16+,17-/m0/s1
AuxInfo	1/1/N:13,14,17,15,16,1,2,3,12,5,4,6,7,11,10,9,8,18,20,23,22,21,24,19/E:(18,19)/F:13,14,17,15,16,1,2,3,12,5,4,6,7,11,10,9,8,20,18,23,22,21,24,19/rA:48cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s8;s9;s10;s11;s12;;s5;s7;s15s16;d7;s8s12;s7;s9;s10;s11;s6s14;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:-4.5627,.8345,0;-4.2236,1.7808,0;-2.9295,.2492,0;-2.5903,1.1954,0;-3.9139,.0735,0;-3.2357,1.966,0;-5.2635,-3.6919,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.2132,2.441,0;-3.5448,3.6703,0;-4.2513,-.8678,0;-4.9261,-2.7506,0;-4.5887,-1.8092,0;-6.2475,-3.8704,0;0,2.0104,0;-4.617,-4.4548,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.8983,2.9074,0;-5.0546,.7446,0;-4.548,2.1613,0;-2.6067,-.1327,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-3.9262,3.347,0;-3.1634,3.9936,0;-3.8681,4.0517,0;-3.7807,-1.0365,0;-4.722,-.6991,0;-5.3968,-2.5819,0;-4.4555,-2.9193,0;-4.1181,-1.9779,0;-5.0594,-1.6405,0;-4.7857,-4.9255,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	CHEMBL112304_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112304_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112304_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112304_s0.sdf