CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191826 (105574)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey ZTOORMQTJNUZOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 3.7444

PSA 53.99

MR 90.5225

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.99465

PM7_Total_Energy_ev -4174.25269

PM7_Electronic_Energy_ev -32807.59824

PM7_Dipole_Debye 3.47555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 322.71

PM7_COSMO_Volue_cubic_ang 382.63

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 2.727847705358233

OPENEYE_Name (7~{S},8~{R},9~{S})-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7~{H}-benzo[e][1,3]benzodioxol-6-one

SMILES c1cc2c(c3c1C(=O)C(C(C3c4ccc5c(c4)OCO5)C)C)OCO2

Canonical_SMILES C[C@@H]1C(=O)c2ccc3c(c2[C@@H]([C@H]1C)c1ccc2c(c1)OCO2)OCO3

InChI 1/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3

InChI_3D 1S/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3/t10-,11-,17-/m0/s1

AuxInfo 1/0/N:20,19,2,1,4,3,5,14,15,18,17,7,6,10,9,11,16,8,13,12,21,23,22,24,25/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;d6;s3;s4;s5d10;s8d9;s6;;;s7s8;s13;s16s17;s17;s18;d13;s9s15;s10s14;s11s14;s12s15;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:2.6038,-.4989,0;-1.25,2.6766,0;3.4748,.0022,0;-1.9013,3.4429,0;.0796,3.7933,0;1.7371,0,0;-.2596,2.8518,0;1.7358,1.0056,0;3.4726,1.0054,0;-1.5523,4.3861,0;-.5606,4.5615,0;2.6012,1.5124,0;.8679,-.4978,0;-1.3264,5.9999,0;3.817,2.5999,0;.8679,1.5134,0;;0,1.0056,0;-.5954,-1.6456,0;-1.7228,.6984,0;.8676,-1.4978,0;4.224,1.6775,0;-2.0254,5.2751,0;-.4209,5.5589,0;2.814,2.4976,0;2.6037,-.9989,0;-1.4194,2.2062,0;3.9079,-.2477,0;-2.3937,3.3558,0;.572,3.8801,0;-1.7206,6.3075,0;-1.0616,6.4241,0;3.7146,3.0893,0;4.293,2.7529,0;1.19,1.8958,0;-.4925,.0864,0;-.1728,1.4748,0;-.1253,-1.8157,0;-1.0656,-1.4755,0;-.7655,-2.1158,0;-1.8106,1.1906,0;-2.2151,.6106,0;-1.6351,.2062,0;

Duplicates ChEBI191826

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191826.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	ZTOORMQTJNUZOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	3.7444
PSA	53.99
MR	90.5225
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.99465
PM7_Total_Energy_ev	-4174.25269
PM7_Electronic_Energy_ev	-32807.59824
PM7_Dipole_Debye	3.47555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	322.71
PM7_COSMO_Volue_cubic_ang	382.63
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	2.727847705358233
OPENEYE_Name	(7~{S},8~{R},9~{S})-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7~{H}-benzo[e][1,3]benzodioxol-6-one
SMILES	c1cc2c(c3c1C(=O)C(C(C3c4ccc5c(c4)OCO5)C)C)OCO2
Canonical_SMILES	C[C@@H]1C(=O)c2ccc3c(c2[C@@H]([C@H]1C)c1ccc2c(c1)OCO2)OCO3
InChI	1/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3
InChI_3D	1S/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3/t10-,11-,17-/m0/s1
AuxInfo	1/0/N:20,19,2,1,4,3,5,14,15,18,17,7,6,10,9,11,16,8,13,12,21,23,22,24,25/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;d6;s3;s4;s5d10;s8d9;s6;;;s7s8;s13;s16s17;s17;s18;d13;s9s15;s10s14;s11s14;s12s15;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:2.6038,-.4989,0;-1.25,2.6766,0;3.4748,.0022,0;-1.9013,3.4429,0;.0796,3.7933,0;1.7371,0,0;-.2596,2.8518,0;1.7358,1.0056,0;3.4726,1.0054,0;-1.5523,4.3861,0;-.5606,4.5615,0;2.6012,1.5124,0;.8679,-.4978,0;-1.3264,5.9999,0;3.817,2.5999,0;.8679,1.5134,0;;0,1.0056,0;-.5954,-1.6456,0;-1.7228,.6984,0;.8676,-1.4978,0;4.224,1.6775,0;-2.0254,5.2751,0;-.4209,5.5589,0;2.814,2.4976,0;2.6037,-.9989,0;-1.4194,2.2062,0;3.9079,-.2477,0;-2.3937,3.3558,0;.572,3.8801,0;-1.7206,6.3075,0;-1.0616,6.4241,0;3.7146,3.0893,0;4.293,2.7529,0;1.19,1.8958,0;-.4925,.0864,0;-.1728,1.4748,0;-.1253,-1.8157,0;-1.0656,-1.4755,0;-.7655,-2.1158,0;-1.8106,1.1906,0;-2.2151,.6106,0;-1.6351,.2062,0;
Duplicates	ChEBI191826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191826.sdf