CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184222 (98951)

Formula C₁₇H₁₄O₅

MW 298.29

InChIKey ZCQHGWFKCJPSTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.1828

PSA 68.9

MR 82.927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.64701

PM7_Total_Energy_ev -3752.20918

PM7_Electronic_Energy_ev -25822.77196

PM7_Dipole_Debye 6.24008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 304.36

PM7_COSMO_Volue_cubic_ang 340.72

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 2.909329221844603

OPENEYE_Name 4-(4-hydroxyphenyl)-5,7-dimethoxy-chromen-2-one

SMILES c1cc(ccc1c2c3c(cc(cc3OC)OC)oc(=O)c2)O

Canonical_SMILES COc1cc(OC)cc2c1c(cc(=O)o2)c1ccc(cc1)O

InChI 1/C17H14O5/c1-20-12-7-14(21-2)17-13(9-16(19)22-15(17)8-12)10-3-5-11(18)6-4-10/h3-9,18H,1-2H3

InChI_3D 1S/C17H14O5/c1-20-12-7-14(21-2)17-13(9-16(19)22-15(17)8-12)10-3-5-11(18)6-4-10/h3-9,18H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,6,5,13,7,10,11,14,12,9,15,8,20,18,21,22,19/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7s8d13;s13;;;d15;s9s15;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:3.4639,-2.7531,0;1.7289,-2.7483,0;3.4612,-3.7583,0;1.7262,-3.7535,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5923,-4.2636,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,1.0005,0;.0012,-1.9973,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5895,-5.2636,0;-.8675,1.5031,0;.8675,-1.4978,0;3.8973,-2.5036,0;1.297,-2.4965,0;3.8942,-4.0082,0;1.2917,-4.001,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-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;3.0218,-5.5148,0;

Duplicates ChEBI184222

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184222.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184222.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184222.sdf

Formula	C₁₇H₁₄O₅
MW	298.29
InChIKey	ZCQHGWFKCJPSTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.1828
PSA	68.9
MR	82.927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.64701
PM7_Total_Energy_ev	-3752.20918
PM7_Electronic_Energy_ev	-25822.77196
PM7_Dipole_Debye	6.24008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	304.36
PM7_COSMO_Volue_cubic_ang	340.72
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	2.909329221844603
OPENEYE_Name	4-(4-hydroxyphenyl)-5,7-dimethoxy-chromen-2-one
SMILES	c1cc(ccc1c2c3c(cc(cc3OC)OC)oc(=O)c2)O
Canonical_SMILES	COc1cc(OC)cc2c1c(cc(=O)o2)c1ccc(cc1)O
InChI	1/C17H14O5/c1-20-12-7-14(21-2)17-13(9-16(19)22-15(17)8-12)10-3-5-11(18)6-4-10/h3-9,18H,1-2H3
InChI_3D	1S/C17H14O5/c1-20-12-7-14(21-2)17-13(9-16(19)22-15(17)8-12)10-3-5-11(18)6-4-10/h3-9,18H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,6,5,13,7,10,11,14,12,9,15,8,20,18,21,22,19/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7s8d13;s13;;;d15;s9s15;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:3.4639,-2.7531,0;1.7289,-2.7483,0;3.4612,-3.7583,0;1.7262,-3.7535,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5923,-4.2636,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,1.0005,0;.0012,-1.9973,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5895,-5.2636,0;-.8675,1.5031,0;.8675,-1.4978,0;3.8973,-2.5036,0;1.297,-2.4965,0;3.8942,-4.0082,0;1.2917,-4.001,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-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;3.0218,-5.5148,0;
Duplicates	ChEBI184222
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184222.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184222.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184222.sdf