CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190940_s0 (104809)

Formula C₁₉H₁₈O₅

MW 326.35

InChIKey BAUXUWNOTMKKET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.5511

PSA 72.06

MR 89.5826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.44113

PM7_Total_Energy_ev -4051.55744

PM7_Electronic_Energy_ev -28962.02496

PM7_Dipole_Debye 1.69266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 340.56

PM7_COSMO_Volue_cubic_ang 377.72

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 2.7591278867242934

OPENEYE_Name (1~{R},2~{S})-1-[2-(1,3-benzodioxol-5-yl)-3-methyl-benzofuran-5-yl]propane-1,2-diol

SMILES c1cc2c(cc1c3c(c4cc(ccc4o3)C(C(C)O)O)C)OCO2

Canonical_SMILES C[C@@H]([C@@H](c1ccc2c(c1)c(C)c(o2)c1ccc2c(c1)OCO2)O)O

InChI 1/C19H18O5/c1-10-14-7-12(18(21)11(2)20)3-5-15(14)24-19(10)13-4-6-16-17(8-13)23-9-22-16/h3-8,11,18,20-21H,9H2,1-2H3

InChI_3D 1S/C19H18O5/c1-10-14-7-12(18(21)11(2)20)3-5-15(14)24-19(10)13-4-6-16-17(8-13)23-9-22-16/h3-8,11,18,20-21H,9H2,1-2H3/t11-,18-/m0/s1

AuxInfo 1/0/N:16,17,2,1,3,4,5,6,15,10,19,9,8,7,11,12,13,18,14,24,23,21,22,20/rA:42cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d5;s7;s3d7;s4;s6d12;s8d10;;s10;;s9;s17s18;s11s14;s12s15;s13s15;s18;s19;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s23;s24;/rC:;-3.4561,-3.5897,0;-2.4504,-3.5942,0;.868,.5079,0;-3.4587,-1.8536,0;.868,-1.5037,0;-2.4587,-1.8482,0;0,-1.0058,0;-3.9603,-2.7194,0;-1.786,-1.0987,0;-1.954,-2.7195,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2858,-.5036,0;-1.9954,-.1209,0;-6.9603,-2.7195,0;-4.9603,-2.7194,0;-5.9603,-2.7195,0;-.9692,-2.5086,0;2.6938,.311,0;2.6938,-1.3184,0;-4.9603,-3.7194,0;-5.9603,-1.7195,0;-.4337,.2487,0;-3.7068,-4.0224,0;-2.1998,-4.0269,0;.868,1.0079,0;-3.7096,-1.4211,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.5065,-.0162,0;-2.4843,-.2256,0;-2.1001,.368,0;-6.9603,-3.2195,0;-6.9603,-2.2195,0;-7.4603,-2.7195,0;-4.9603,-2.2194,0;-5.9603,-3.2195,0;-5.3933,-3.9695,0;-6.3933,-1.4695,0;

Duplicates ChEBI190940_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190940_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190940_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190940_s0.sdf

Formula	C₁₉H₁₈O₅
MW	326.35
InChIKey	BAUXUWNOTMKKET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.5511
PSA	72.06
MR	89.5826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.44113
PM7_Total_Energy_ev	-4051.55744
PM7_Electronic_Energy_ev	-28962.02496
PM7_Dipole_Debye	1.69266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	340.56
PM7_COSMO_Volue_cubic_ang	377.72
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	2.7591278867242934
OPENEYE_Name	(1~{R},2~{S})-1-[2-(1,3-benzodioxol-5-yl)-3-methyl-benzofuran-5-yl]propane-1,2-diol
SMILES	c1cc2c(cc1c3c(c4cc(ccc4o3)C(C(C)O)O)C)OCO2
Canonical_SMILES	C[C@@H]([C@@H](c1ccc2c(c1)c(C)c(o2)c1ccc2c(c1)OCO2)O)O
InChI	1/C19H18O5/c1-10-14-7-12(18(21)11(2)20)3-5-15(14)24-19(10)13-4-6-16-17(8-13)23-9-22-16/h3-8,11,18,20-21H,9H2,1-2H3
InChI_3D	1S/C19H18O5/c1-10-14-7-12(18(21)11(2)20)3-5-15(14)24-19(10)13-4-6-16-17(8-13)23-9-22-16/h3-8,11,18,20-21H,9H2,1-2H3/t11-,18-/m0/s1
AuxInfo	1/0/N:16,17,2,1,3,4,5,6,15,10,19,9,8,7,11,12,13,18,14,24,23,21,22,20/rA:42cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d5;s7;s3d7;s4;s6d12;s8d10;;s10;;s9;s17s18;s11s14;s12s15;s13s15;s18;s19;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s23;s24;/rC:;-3.4561,-3.5897,0;-2.4504,-3.5942,0;.868,.5079,0;-3.4587,-1.8536,0;.868,-1.5037,0;-2.4587,-1.8482,0;0,-1.0058,0;-3.9603,-2.7194,0;-1.786,-1.0987,0;-1.954,-2.7195,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2858,-.5036,0;-1.9954,-.1209,0;-6.9603,-2.7195,0;-4.9603,-2.7194,0;-5.9603,-2.7195,0;-.9692,-2.5086,0;2.6938,.311,0;2.6938,-1.3184,0;-4.9603,-3.7194,0;-5.9603,-1.7195,0;-.4337,.2487,0;-3.7068,-4.0224,0;-2.1998,-4.0269,0;.868,1.0079,0;-3.7096,-1.4211,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.5065,-.0162,0;-2.4843,-.2256,0;-2.1001,.368,0;-6.9603,-3.2195,0;-6.9603,-2.2195,0;-7.4603,-2.7195,0;-4.9603,-2.2194,0;-5.9603,-3.2195,0;-5.3933,-3.9695,0;-6.3933,-1.4695,0;
Duplicates	ChEBI190940_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190940_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190940_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190940_s0.sdf