CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186937 (101410)

Formula C₁₉H₁₄O₅

MW 322.32

InChIKey DLYWGMBSOSDGOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 3.09

logP 4.2234

PSA 61.81

MR 90.676

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.18796

PM7_Total_Energy_ev -3996.60124

PM7_Electronic_Energy_ev -28619.67085

PM7_Dipole_Debye 5.71085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 325.32

PM7_COSMO_Volue_cubic_ang 364.81

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.068

PM7_Global_Hardness_ev 4.034

PM7_Global_Softness_ev 0.2478929102627665

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -1.0085

PM7_Electrophilicity_ev 2.991766113039167

OPENEYE_Name 2-(2,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one

SMILES c1cc2c(cco2)c3c1c(=O)cc(o3)c4cc(ccc4OC)OC

Canonical_SMILES COc1ccc(c(c1)c1cc(=O)c2c(o1)c1ccoc1cc2)OC

InChI 1/C19H14O5/c1-21-11-3-5-16(22-2)14(9-11)18-10-15(20)12-4-6-17-13(7-8-23-17)19(12)24-18/h3-10H,1-2H3

InChI_3D 1S/C19H14O5/c1-21-11-3-5-16(22-2)14(9-11)18-10-15(20)12-4-6-17-13(7-8-23-17)19(12)24-18/h3-10H,1-2H3

AuxInfo 1/0/N:18,19,3,1,4,2,5,7,6,15,13,9,8,10,17,14,11,16,12,20,23,24,21,22/rA:38nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s5;s1;s6;s2d8;s8d9;s3d6;s4d10;;s10d15;s9s15;;;d17;s7s11;s12s16;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s15;s18;s18;s18;s19;s19;s19;/rC:2.6038,-.4989,0;3.4748,.0022,0;-2.6113,2.4929,0;-1.7437,3.0006,0;2.814,2.4976,0;-1.735,.9954,0;3.817,2.5999,0;2.6012,1.5124,0;1.7371,0,0;-.8675,1.5031,0;3.4726,1.0054,0;1.7358,1.0056,0;-2.6026,1.4929,0;-.8674,2.5082,0;;0,1.0056,0;.8679,-.4978,0;-4.3346,1.4828,0;-.0102,4.0133,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;-3.4657,.9878,0;-.0043,3.0133,0;2.6037,-.9989,0;3.9079,-.2477,0;-3.0461,2.7397,0;-1.7481,3.5005,0;2.4806,2.8702,0;-1.7328,.4954,0;4.0684,3.0321,0;-.4327,-.2506,0;-4.0871,1.9172,0;-4.5821,1.0483,0;-4.7691,1.7302,0;-.5102,4.0104,0;.4898,4.0162,0;-.0131,4.5133,0;

Duplicates ChEBI186937

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186937.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186937.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186937.sdf

Formula	C₁₉H₁₄O₅
MW	322.32
InChIKey	DLYWGMBSOSDGOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	3.09
logP	4.2234
PSA	61.81
MR	90.676
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.18796
PM7_Total_Energy_ev	-3996.60124
PM7_Electronic_Energy_ev	-28619.67085
PM7_Dipole_Debye	5.71085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	325.32
PM7_COSMO_Volue_cubic_ang	364.81
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.068
PM7_Global_Hardness_ev	4.034
PM7_Global_Softness_ev	0.2478929102627665
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-1.0085
PM7_Electrophilicity_ev	2.991766113039167
OPENEYE_Name	2-(2,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one
SMILES	c1cc2c(cco2)c3c1c(=O)cc(o3)c4cc(ccc4OC)OC
Canonical_SMILES	COc1ccc(c(c1)c1cc(=O)c2c(o1)c1ccoc1cc2)OC
InChI	1/C19H14O5/c1-21-11-3-5-16(22-2)14(9-11)18-10-15(20)12-4-6-17-13(7-8-23-17)19(12)24-18/h3-10H,1-2H3
InChI_3D	1S/C19H14O5/c1-21-11-3-5-16(22-2)14(9-11)18-10-15(20)12-4-6-17-13(7-8-23-17)19(12)24-18/h3-10H,1-2H3
AuxInfo	1/0/N:18,19,3,1,4,2,5,7,6,15,13,9,8,10,17,14,11,16,12,20,23,24,21,22/rA:38nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s5;s1;s6;s2d8;s8d9;s3d6;s4d10;;s10d15;s9s15;;;d17;s7s11;s12s16;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s15;s18;s18;s18;s19;s19;s19;/rC:2.6038,-.4989,0;3.4748,.0022,0;-2.6113,2.4929,0;-1.7437,3.0006,0;2.814,2.4976,0;-1.735,.9954,0;3.817,2.5999,0;2.6012,1.5124,0;1.7371,0,0;-.8675,1.5031,0;3.4726,1.0054,0;1.7358,1.0056,0;-2.6026,1.4929,0;-.8674,2.5082,0;;0,1.0056,0;.8679,-.4978,0;-4.3346,1.4828,0;-.0102,4.0133,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;-3.4657,.9878,0;-.0043,3.0133,0;2.6037,-.9989,0;3.9079,-.2477,0;-3.0461,2.7397,0;-1.7481,3.5005,0;2.4806,2.8702,0;-1.7328,.4954,0;4.0684,3.0321,0;-.4327,-.2506,0;-4.0871,1.9172,0;-4.5821,1.0483,0;-4.7691,1.7302,0;-.5102,4.0104,0;.4898,4.0162,0;-.0131,4.5133,0;
Duplicates	ChEBI186937
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186937.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186937.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186937.sdf