CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181688_s0 (97142)

Formula C₁₇H₂₀O₇

MW 336.34

InChIKey OGJCZLOIKMTMKF-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.704

PSA 113.29

MR 85.5151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.91128

PM7_Total_Energy_ev -4425.26975

PM7_Electronic_Energy_ev -33298.83708

PM7_Dipole_Debye 3.43183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 327.54

PM7_COSMO_Volue_cubic_ang 389.96

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -5.28

PM7_Electronigativity_ev 5.28

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 3.279040225829217

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

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

Canonical_SMILES COc1c(C/C=C([C@H](CC(=O)O)O)/C)c(O)c2c(c1C)COC2=O

InChI 1/C17H20O7/c1-8(12(18)6-13(19)20)4-5-10-15(21)14-11(7-24-17(14)22)9(2)16(10)23-3/h4,12,18,21H,5-7H2,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H20O7/c1-8(12(18)6-13(19)20)4-5-10-15(21)14-11(7-24-17(14)22)9(2)16(10)23-3/h4,12,18,21H,5-7H2,1-3H3,(H,19,20)/b8-4-/t12-/m0/s1

AuxInfo 1/1/N:13,12,14,8,15,16,11,9,3,4,2,17,10,1,5,6,7,23,19,22,21,18,24,20/E:(19,20)/F:13,12,14,8,15,16,11,9,3,4,2,17,10,1,5,6,7,23,22,19,21,18,24,20/rA:44cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;w8;;s2;s3;s9;;s4s8;s10;s9s16;d7;d10;s7s11;s5;s10;s17;s6s14;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s21;s22;s23;/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;.2219,-3.8747,0;2.6938,1.3168,0;.868,2.5137,0;-3.2436,-2.8796,0;-1.732,1.0008,0;-1.5143,-.8771,0;-.6448,-3.3759,0;-1.5115,-2.8771,0;3.0028,-1.2637,0;1.0873,-3.3735,0;3.2858,.5022,0;.8674,-1.4979,0;.2233,-4.8747,0;-2.0103,-3.7438,0;-.8675,1.5033,0;-2.813,-1.1289,0;2.4905,1.7736,0;3.1268,1.5668,0;.368,2.5137,0;1.368,2.5137,0;.868,3.0137,0;-3.4942,-2.4469,0;-2.993,-3.3122,0;-3.6762,-3.1302,0;-1.4808,.5685,0;-2.1643,.7495,0;-1.9833,1.433,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;-.3954,-2.9425,0;-.8942,-3.8093,0;-1.2621,-2.4438,0;1.3003,-1.7481,0;.6567,-5.1241,0;-1.7597,-4.1765,0;

Duplicates ChEBI181688_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181688_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181688_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181688_s0.sdf

Formula	C₁₇H₂₀O₇
MW	336.34
InChIKey	OGJCZLOIKMTMKF-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.704
PSA	113.29
MR	85.5151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.91128
PM7_Total_Energy_ev	-4425.26975
PM7_Electronic_Energy_ev	-33298.83708
PM7_Dipole_Debye	3.43183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	327.54
PM7_COSMO_Volue_cubic_ang	389.96
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-5.28
PM7_Electronigativity_ev	5.28
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	3.279040225829217
OPENEYE_Name	(~{Z},3~{S})-3-hydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1~{H}-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid
SMILES	c12c(c(c(c(c1O)CC=C(C)C(CC(=O)O)O)OC)C)COC2=O
Canonical_SMILES	COc1c(C/C=C([C@H](CC(=O)O)O)/C)c(O)c2c(c1C)COC2=O
InChI	1/C17H20O7/c1-8(12(18)6-13(19)20)4-5-10-15(21)14-11(7-24-17(14)22)9(2)16(10)23-3/h4,12,18,21H,5-7H2,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H20O7/c1-8(12(18)6-13(19)20)4-5-10-15(21)14-11(7-24-17(14)22)9(2)16(10)23-3/h4,12,18,21H,5-7H2,1-3H3,(H,19,20)/b8-4-/t12-/m0/s1
AuxInfo	1/1/N:13,12,14,8,15,16,11,9,3,4,2,17,10,1,5,6,7,23,19,22,21,18,24,20/E:(19,20)/F:13,12,14,8,15,16,11,9,3,4,2,17,10,1,5,6,7,23,22,19,21,18,24,20/rA:44cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;w8;;s2;s3;s9;;s4s8;s10;s9s16;d7;d10;s7s11;s5;s10;s17;s6s14;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s21;s22;s23;/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;.2219,-3.8747,0;2.6938,1.3168,0;.868,2.5137,0;-3.2436,-2.8796,0;-1.732,1.0008,0;-1.5143,-.8771,0;-.6448,-3.3759,0;-1.5115,-2.8771,0;3.0028,-1.2637,0;1.0873,-3.3735,0;3.2858,.5022,0;.8674,-1.4979,0;.2233,-4.8747,0;-2.0103,-3.7438,0;-.8675,1.5033,0;-2.813,-1.1289,0;2.4905,1.7736,0;3.1268,1.5668,0;.368,2.5137,0;1.368,2.5137,0;.868,3.0137,0;-3.4942,-2.4469,0;-2.993,-3.3122,0;-3.6762,-3.1302,0;-1.4808,.5685,0;-2.1643,.7495,0;-1.9833,1.433,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;-.3954,-2.9425,0;-.8942,-3.8093,0;-1.2621,-2.4438,0;1.3003,-1.7481,0;.6567,-5.1241,0;-1.7597,-4.1765,0;
Duplicates	ChEBI181688_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181688_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181688_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181688_s0.sdf