CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178225 (94361)

Formula C₂₂H₁₄O₅

MW 358.35

InChIKey JVKHRSMNVBDUPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.3848

PSA 76.74

MR 101.344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.93328

PM7_Total_Energy_ev -4366.52714

PM7_Electronic_Energy_ev -31721.3137

PM7_Dipole_Debye 5.24354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 367.62

PM7_COSMO_Volue_cubic_ang 401.79

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -5.271

PM7_Electronigativity_ev 5.271

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 3.3004800427655026

OPENEYE_Name (5-hydroxy-4-oxo-2-phenyl-chromen-7-yl) benzoate

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)OC(=O)c4ccccc4

Canonical_SMILES O=C(c1ccccc1)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1

InChI 1/C22H14O5/c23-17-11-16(26-22(25)15-9-5-2-6-10-15)12-20-21(17)18(24)13-19(27-20)14-7-3-1-4-8-14/h1-13,23H

InChI_3D 1S/C22H14O5/c23-17-11-16(26-22(25)15-9-5-2-6-10-15)12-20-21(17)18(24)13-19(27-20)14-7-3-1-4-8-14/h1-13,23H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,19,13,15,17,18,21,20,16,14,22,26,23,24,27,25/E:(3,4)(5,6)(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;;d9s10;d11s14;s11d12;s12d14;;s13d19;s14s19;s15;d21;d22;s16s20;s18;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s26;/rC:6.088,2.5025,0;-4.3436,2.4979,0;6.0886,1.5025,0;5.2246,3.0071,0;-3.4805,3.003,0;-4.3435,1.4979,0;5.2169,1.0019,0;4.3529,2.5065,0;-2.6085,2.503,0;-3.4715,.9979,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;-2.5996,1.4979,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;2.5998,-1.5032,0;-1.729,.0005,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;-4.7774,2.7466,0;6.5213,1.2521,0;5.2265,3.507,0;-3.4828,3.503,0;-4.7762,1.2472,0;5.2172,.5019,0;3.9212,2.7588,0;-2.177,2.7556,0;-3.4715,.4979,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3004,-1.748,0;

Duplicates ChEBI178225

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178225.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178225.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178225.sdf

Formula	C₂₂H₁₄O₅
MW	358.35
InChIKey	JVKHRSMNVBDUPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.3848
PSA	76.74
MR	101.344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.93328
PM7_Total_Energy_ev	-4366.52714
PM7_Electronic_Energy_ev	-31721.3137
PM7_Dipole_Debye	5.24354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	367.62
PM7_COSMO_Volue_cubic_ang	401.79
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-5.271
PM7_Electronigativity_ev	5.271
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	3.3004800427655026
OPENEYE_Name	(5-hydroxy-4-oxo-2-phenyl-chromen-7-yl) benzoate
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)OC(=O)c4ccccc4
Canonical_SMILES	O=C(c1ccccc1)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
InChI	1/C22H14O5/c23-17-11-16(26-22(25)15-9-5-2-6-10-15)12-20-21(17)18(24)13-19(27-20)14-7-3-1-4-8-14/h1-13,23H
InChI_3D	1S/C22H14O5/c23-17-11-16(26-22(25)15-9-5-2-6-10-15)12-20-21(17)18(24)13-19(27-20)14-7-3-1-4-8-14/h1-13,23H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,19,13,15,17,18,21,20,16,14,22,26,23,24,27,25/E:(3,4)(5,6)(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;;d9s10;d11s14;s11d12;s12d14;;s13d19;s14s19;s15;d21;d22;s16s20;s18;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s26;/rC:6.088,2.5025,0;-4.3436,2.4979,0;6.0886,1.5025,0;5.2246,3.0071,0;-3.4805,3.003,0;-4.3435,1.4979,0;5.2169,1.0019,0;4.3529,2.5065,0;-2.6085,2.503,0;-3.4715,.9979,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;-2.5996,1.4979,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;2.5998,-1.5032,0;-1.729,.0005,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;-4.7774,2.7466,0;6.5213,1.2521,0;5.2265,3.507,0;-3.4828,3.503,0;-4.7762,1.2472,0;5.2172,.5019,0;3.9212,2.7588,0;-2.177,2.7556,0;-3.4715,.4979,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3004,-1.748,0;
Duplicates	ChEBI178225
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178225.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178225.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178225.sdf