CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184450_s0 (99165)

Formula C₁₈H₁₄O₄

MW 294.31

InChIKey ZDPDYRQJYGVUMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.5933

PSA 48.67

MR 81.2035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.32394

PM7_Total_Energy_ev -3578.89622

PM7_Electronic_Energy_ev -25623.78783

PM7_Dipole_Debye 2.79188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 301.17

PM7_COSMO_Volue_cubic_ang 342.71

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.994727149403111

OPENEYE_Name (2~{S})-2-benzyl-2-methoxy-furo[2,3-g]benzofuran-3-one

SMILES c1ccc(cc1)CC2(C(=O)c3ccc4c(c3O2)cco4)OC

Canonical_SMILES CO[C@@]1(Cc2ccccc2)Oc2c(C1=O)ccc1c2cco1

InChI 1/C18H14O4/c1-20-18(11-12-5-3-2-4-6-12)17(19)14-7-8-15-13(9-10-21-15)16(14)22-18/h2-10H,11H2,1H3

InChI_3D 1S/C18H14O4/c1-20-18(11-12-5-3-2-4-6-12)17(19)14-7-8-15-13(9-10-21-15)16(14)22-18/h2-10H,11H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:17,1,2,3,5,6,4,7,8,9,18,12,10,11,13,14,15,16,19,22,20,21/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s8;s4;d5s6;s7d10;s10d11;s11;s15;;s12s16;d15;s9s13;s14s16;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;/rC:8.1081,.8293,0;7.8019,-.1227,0;7.4411,1.5743,0;2.5923,2.0818,0;6.8187,-.3318,0;6.4579,1.3653,0;1.584,2.0818,0;.9156,-.4022,0;;1.5812,.3442,0;3.0937,1.2078,0;6.1417,.4112,0;1.077,1.2078,0;2.5895,.3345,0;4.0799,.9981,0;4.1854,-.0047,0;4.8034,-1.9068,0;5.1635,.2033,0;4.823,1.6672,0;.0999,.9951,0;3.2641,-.4148,0;4.4944,-.9558,0;8.5972,.9332,0;8.137,-.4938,0;7.5963,2.0497,0;2.8429,2.5145,0;6.6656,-.8077,0;6.1244,1.7379,0;1.3344,2.5151,0;1.0219,-.8908,0;-.4318,-.2521,0;5.2789,-1.7523,0;4.3279,-2.0613,0;4.9579,-2.3824,0;5.2675,-.2858,0;5.0596,.6923,0;

Duplicates ChEBI184450_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184450_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184450_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184450_s0.sdf

Formula	C₁₈H₁₄O₄
MW	294.31
InChIKey	ZDPDYRQJYGVUMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.5933
PSA	48.67
MR	81.2035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.32394
PM7_Total_Energy_ev	-3578.89622
PM7_Electronic_Energy_ev	-25623.78783
PM7_Dipole_Debye	2.79188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	301.17
PM7_COSMO_Volue_cubic_ang	342.71
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.994727149403111
OPENEYE_Name	(2~{S})-2-benzyl-2-methoxy-furo[2,3-g]benzofuran-3-one
SMILES	c1ccc(cc1)CC2(C(=O)c3ccc4c(c3O2)cco4)OC
Canonical_SMILES	CO[C@@]1(Cc2ccccc2)Oc2c(C1=O)ccc1c2cco1
InChI	1/C18H14O4/c1-20-18(11-12-5-3-2-4-6-12)17(19)14-7-8-15-13(9-10-21-15)16(14)22-18/h2-10H,11H2,1H3
InChI_3D	1S/C18H14O4/c1-20-18(11-12-5-3-2-4-6-12)17(19)14-7-8-15-13(9-10-21-15)16(14)22-18/h2-10H,11H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:17,1,2,3,5,6,4,7,8,9,18,12,10,11,13,14,15,16,19,22,20,21/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s8;s4;d5s6;s7d10;s10d11;s11;s15;;s12s16;d15;s9s13;s14s16;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;/rC:8.1081,.8293,0;7.8019,-.1227,0;7.4411,1.5743,0;2.5923,2.0818,0;6.8187,-.3318,0;6.4579,1.3653,0;1.584,2.0818,0;.9156,-.4022,0;;1.5812,.3442,0;3.0937,1.2078,0;6.1417,.4112,0;1.077,1.2078,0;2.5895,.3345,0;4.0799,.9981,0;4.1854,-.0047,0;4.8034,-1.9068,0;5.1635,.2033,0;4.823,1.6672,0;.0999,.9951,0;3.2641,-.4148,0;4.4944,-.9558,0;8.5972,.9332,0;8.137,-.4938,0;7.5963,2.0497,0;2.8429,2.5145,0;6.6656,-.8077,0;6.1244,1.7379,0;1.3344,2.5151,0;1.0219,-.8908,0;-.4318,-.2521,0;5.2789,-1.7523,0;4.3279,-2.0613,0;4.9579,-2.3824,0;5.2675,-.2858,0;5.0596,.6923,0;
Duplicates	ChEBI184450_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184450_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184450_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184450_s0.sdf