CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5263 (2219)

Formula C₁₈H₁₆O₅

MW 312.32

InChIKey CBTHKWVPSIGKMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

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 2.71

logP 3.4858

PSA 57.9

MR 87.396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.81616

PM7_Total_Energy_ev -3901.10801

PM7_Electronic_Energy_ev -28109.27457

PM7_Dipole_Debye 3.80183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 324.96

PM7_COSMO_Volue_cubic_ang 357.51

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 2.7837020737882807

OPENEYE_Name 3,5,7-trimethoxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3c(o2)cc(cc3OC)OC)OC

Canonical_SMILES COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccccc1

InChI 1/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3

InChI_3D 1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,7,6,8,11,12,10,9,14,13,15,19,21,22,23,20/E:(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s8;s9;d13s14;;;;d14;s10s13;s11s16;s12s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.732,1.0005,0;.0012,-1.9973,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;

Duplicates ChEBI5263

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5263.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5263.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5263.sdf

Formula	C₁₈H₁₆O₅
MW	312.32
InChIKey	CBTHKWVPSIGKMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
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	2.71
logP	3.4858
PSA	57.9
MR	87.396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.81616
PM7_Total_Energy_ev	-3901.10801
PM7_Electronic_Energy_ev	-28109.27457
PM7_Dipole_Debye	3.80183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	324.96
PM7_COSMO_Volue_cubic_ang	357.51
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	2.7837020737882807
OPENEYE_Name	3,5,7-trimethoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)cc(cc3OC)OC)OC
Canonical_SMILES	COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccccc1
InChI	1/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3
InChI_3D	1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,7,6,8,11,12,10,9,14,13,15,19,21,22,23,20/E:(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s8;s9;d13s14;;;;d14;s10s13;s11s16;s12s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.732,1.0005,0;.0012,-1.9973,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;
Duplicates	ChEBI5263
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5263.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5263.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5263.sdf