CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185110_s0 (99774)

Formula C₁₉H₁₆O₅

MW 324.33

InChIKey GYRNIBZHZCUTTL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 2.73

logP 3.8089

PSA 57.9

MR 88.2575

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.11713

PM7_Total_Energy_ev -4024.22508

PM7_Electronic_Energy_ev -28973.99815

PM7_Dipole_Debye 3.53503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 332.61

PM7_COSMO_Volue_cubic_ang 370.25

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 2.7059204780440336

OPENEYE_Name (6~{R})-6-(2,4-dimethoxyphenyl)-6,7-dihydrofuro[3,2-g]chromen-5-one

SMILES c1cc(cc(c1C2C(=O)c3cc4ccoc4cc3OC2)OC)OC

Canonical_SMILES COc1cc(OC)ccc1[C@@H]1COc2c(C1=O)cc1c(c2)occ1

InChI 1/C19H16O5/c1-21-12-3-4-13(17(8-12)22-2)15-10-24-18-9-16-11(5-6-23-16)7-14(18)19(15)20/h3-9,15H,10H2,1-2H3

InChI_3D 1S/C19H16O5/c1-21-12-3-4-13(17(8-12)22-2)15-10-24-18-9-16-11(5-6-23-16)7-14(18)19(15)20/h3-9,15H,10H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:18,19,2,1,3,7,4,6,5,16,8,13,10,9,17,11,14,12,15,20,23,24,21,22/rA:40cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s3d4;s4;s1;d5s8;s5d9;s2d6;s6d10;s9;;s10s15s16;;;d15;s7s11;s12s16;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-2.0581,1.2598,0;-3.0421,1.4384,0;4.4354,-.3289,0;2.6096,-.5114,0;2.6103,1.5028,0;-3.3569,-.2679,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;-1.7219,.3125,0;3.483,.9962,0;1.7427,.9968,0;-3.6932,.6794,0;-2.3695,-.4561,0;.8635,-.5044,0;.005,1.0056,0;;-5.3263,.1023,0;-2.6839,-2.1594,0;.8552,-1.5044,0;4.4438,1.3027,0;.8737,1.5068,0;-4.6763,.8623,0;-2.035,-1.3985,0;-1.7343,1.6407,0;-3.2094,1.9096,0;4.5875,-.8052,0;2.609,-1.0114,0;2.6098,2.0028,0;-3.6825,-.6474,0;5.5324,.4813,0;-.4877,.9205,0;-.1651,1.4758,0;-.1734,-.469,0;-4.9463,-.2227,0;-5.7063,.4273,0;-5.6513,-.2777,0;-2.3034,-2.4839,0;-3.0643,-1.835,0;-3.0083,-2.5399,0;

Duplicates ChEBI185110_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185110_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185110_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185110_s0.sdf

Formula	C₁₉H₁₆O₅
MW	324.33
InChIKey	GYRNIBZHZCUTTL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	2.73
logP	3.8089
PSA	57.9
MR	88.2575
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.11713
PM7_Total_Energy_ev	-4024.22508
PM7_Electronic_Energy_ev	-28973.99815
PM7_Dipole_Debye	3.53503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	332.61
PM7_COSMO_Volue_cubic_ang	370.25
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	2.7059204780440336
OPENEYE_Name	(6~{R})-6-(2,4-dimethoxyphenyl)-6,7-dihydrofuro[3,2-g]chromen-5-one
SMILES	c1cc(cc(c1C2C(=O)c3cc4ccoc4cc3OC2)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1[C@@H]1COc2c(C1=O)cc1c(c2)occ1
InChI	1/C19H16O5/c1-21-12-3-4-13(17(8-12)22-2)15-10-24-18-9-16-11(5-6-23-16)7-14(18)19(15)20/h3-9,15H,10H2,1-2H3
InChI_3D	1S/C19H16O5/c1-21-12-3-4-13(17(8-12)22-2)15-10-24-18-9-16-11(5-6-23-16)7-14(18)19(15)20/h3-9,15H,10H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:18,19,2,1,3,7,4,6,5,16,8,13,10,9,17,11,14,12,15,20,23,24,21,22/rA:40cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s3d4;s4;s1;d5s8;s5d9;s2d6;s6d10;s9;;s10s15s16;;;d15;s7s11;s12s16;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-2.0581,1.2598,0;-3.0421,1.4384,0;4.4354,-.3289,0;2.6096,-.5114,0;2.6103,1.5028,0;-3.3569,-.2679,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;-1.7219,.3125,0;3.483,.9962,0;1.7427,.9968,0;-3.6932,.6794,0;-2.3695,-.4561,0;.8635,-.5044,0;.005,1.0056,0;;-5.3263,.1023,0;-2.6839,-2.1594,0;.8552,-1.5044,0;4.4438,1.3027,0;.8737,1.5068,0;-4.6763,.8623,0;-2.035,-1.3985,0;-1.7343,1.6407,0;-3.2094,1.9096,0;4.5875,-.8052,0;2.609,-1.0114,0;2.6098,2.0028,0;-3.6825,-.6474,0;5.5324,.4813,0;-.4877,.9205,0;-.1651,1.4758,0;-.1734,-.469,0;-4.9463,-.2227,0;-5.7063,.4273,0;-5.6513,-.2777,0;-2.3034,-2.4839,0;-3.0643,-1.835,0;-3.0083,-2.5399,0;
Duplicates	ChEBI185110_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185110_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185110_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185110_s0.sdf