CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199095_s0 (2542041)

Formula C₁₆H₁₄O₇

MW 318.28

InChIKey MPDPWYSAZMUSCG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 2.0858

PSA 116.45

MR 79.8035

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.38458

PM7_Total_Energy_ev -4220.78205

PM7_Electronic_Energy_ev -29795.77501

PM7_Dipole_Debye 5.90045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 304.76

PM7_COSMO_Volue_cubic_ang 340.85

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 3.062871170780107

OPENEYE_Name (3~{R})-3-(2,5-dihydroxy-3-methoxy-phenyl)-4,7-dihydroxy-5-methyl-3~{H}-isobenzofuran-1-one

SMILES c1c(c(c(cc1O)OC)O)C2c3c(c(cc(c3O)C)O)C(=O)O2

Canonical_SMILES COc1cc(O)cc(c1O)[C@H]1OC(=O)c2c1c(O)c(C)cc2O

InChI 1/C16H14O7/c1-6-3-9(18)11-12(13(6)19)15(23-16(11)21)8-4-7(17)5-10(22-2)14(8)20/h3-5,15,17-20H,1-2H3

InChI_3D 1S/C16H14O7/c1-6-3-9(18)11-12(13(6)19)15(23-16(11)21)8-4-7(17)5-10(22-2)14(8)20/h3-5,15,17-20H,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:15,16,2,1,3,7,8,5,9,10,4,6,12,11,14,13,19,20,22,21,17,23,18/rA:37cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;s4;d2;s1d3;s2d4;s3;s5d10;d6s7;s4;s5s6;s7;;d13;s13s14;s8;s9;s11;s12;s10s16;s1;s2;s3;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;/rC:4.4289,1.3117,0;;5.3008,2.8117,0;1.736,-.0013,0;3.5598,1.8168,0;1.736,1.0058,0;0,1.0058,0;5.2949,1.8117,0;.868,-.4979,0;4.4317,3.3168,0;3.5568,2.822,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;5.3066,4.8117,0;3.0028,-1.2637,0;3.2858,.5022,0;6.1595,1.3091,0;.8674,-1.4979,0;2.6923,3.3245,0;.868,2.5137,0;4.4376,4.3168,0;4.4281,.8117,0;-.4327,-.2506,0;5.7349,3.0598,0;2.4905,1.7736,0;-1.1162,1.0695,0;-1.3012,1.752,0;-.6187,1.937,0;5.554,4.3772,0;5.0591,5.2462,0;5.741,5.0591,0;6.5932,1.5578,0;1.3003,-1.7481,0;2.2585,3.0758,0;.435,2.7637,0;

Duplicates CHEMBL5199095_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199095_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199095_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199095_s0.sdf

Formula	C₁₆H₁₄O₇
MW	318.28
InChIKey	MPDPWYSAZMUSCG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	2.0858
PSA	116.45
MR	79.8035
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.38458
PM7_Total_Energy_ev	-4220.78205
PM7_Electronic_Energy_ev	-29795.77501
PM7_Dipole_Debye	5.90045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	304.76
PM7_COSMO_Volue_cubic_ang	340.85
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	3.062871170780107
OPENEYE_Name	(3~{R})-3-(2,5-dihydroxy-3-methoxy-phenyl)-4,7-dihydroxy-5-methyl-3~{H}-isobenzofuran-1-one
SMILES	c1c(c(c(cc1O)OC)O)C2c3c(c(cc(c3O)C)O)C(=O)O2
Canonical_SMILES	COc1cc(O)cc(c1O)[C@H]1OC(=O)c2c1c(O)c(C)cc2O
InChI	1/C16H14O7/c1-6-3-9(18)11-12(13(6)19)15(23-16(11)21)8-4-7(17)5-10(22-2)14(8)20/h3-5,15,17-20H,1-2H3
InChI_3D	1S/C16H14O7/c1-6-3-9(18)11-12(13(6)19)15(23-16(11)21)8-4-7(17)5-10(22-2)14(8)20/h3-5,15,17-20H,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:15,16,2,1,3,7,8,5,9,10,4,6,12,11,14,13,19,20,22,21,17,23,18/rA:37cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;s4;d2;s1d3;s2d4;s3;s5d10;d6s7;s4;s5s6;s7;;d13;s13s14;s8;s9;s11;s12;s10s16;s1;s2;s3;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;/rC:4.4289,1.3117,0;;5.3008,2.8117,0;1.736,-.0013,0;3.5598,1.8168,0;1.736,1.0058,0;0,1.0058,0;5.2949,1.8117,0;.868,-.4979,0;4.4317,3.3168,0;3.5568,2.822,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;5.3066,4.8117,0;3.0028,-1.2637,0;3.2858,.5022,0;6.1595,1.3091,0;.8674,-1.4979,0;2.6923,3.3245,0;.868,2.5137,0;4.4376,4.3168,0;4.4281,.8117,0;-.4327,-.2506,0;5.7349,3.0598,0;2.4905,1.7736,0;-1.1162,1.0695,0;-1.3012,1.752,0;-.6187,1.937,0;5.554,4.3772,0;5.0591,5.2462,0;5.741,5.0591,0;6.5932,1.5578,0;1.3003,-1.7481,0;2.2585,3.0758,0;.435,2.7637,0;
Duplicates	CHEMBL5199095_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199095_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199095_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199095_s0.sdf