CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178318 (94448)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey RWLCJUJOUDVNQX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.8129

PSA 75.99

MR 76.0395

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.74593

PM7_Total_Energy_ev -3630.41796

PM7_Electronic_Energy_ev -24470.89194

PM7_Dipole_Debye 6.2009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 292.98

PM7_COSMO_Volue_cubic_ang 319.61

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 8.826

PM7_Global_Hardness_ev 4.413

PM7_Global_Softness_ev 0.22660321776569228

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.10325

PM7_Electrophilicity_ev 2.7181513709494673

OPENEYE_Name (2~{S})-5-hydroxy-2-(2-hydroxyphenyl)-7-methoxy-chroman-4-one

SMILES c1ccc(c(c1)C2CC(=O)c3c(cc(cc3O)OC)O2)O

Canonical_SMILES COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1O

InChI 1/C16H14O5/c1-20-9-6-12(18)16-13(19)8-14(21-15(16)7-9)10-4-2-3-5-11(10)17/h2-7,14,17-18H,8H2,1H3

InChI_3D 1S/C16H14O5/c1-20-9-6-12(18)16-13(19)8-14(21-15(16)7-9)10-4-2-3-5-11(10)17/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,6,5,14,11,8,10,12,13,15,9,7,19,20,17,21,18/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s7;d4s8;s5d6;s6d7;s7;s13;s8s14;;d13;s9s15;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/rC:3.5201,3.6508,0;4.5044,3.8276,0;3.1756,2.712,0;5.1507,3.0578,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.8128,2.1111,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.4558,1.3453,0;.8675,-1.4978,0;-.8675,1.5031,0;3.1986,4.0338,0;4.6746,4.2978,0;2.6831,2.6258,0;5.6428,3.1462,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;5.9482,1.4322,0;1.3004,-1.748,0;

Duplicates ChEBI178318

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178318.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178318.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178318.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	RWLCJUJOUDVNQX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.8129
PSA	75.99
MR	76.0395
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.74593
PM7_Total_Energy_ev	-3630.41796
PM7_Electronic_Energy_ev	-24470.89194
PM7_Dipole_Debye	6.2009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	292.98
PM7_COSMO_Volue_cubic_ang	319.61
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	8.826
PM7_Global_Hardness_ev	4.413
PM7_Global_Softness_ev	0.22660321776569228
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.10325
PM7_Electrophilicity_ev	2.7181513709494673
OPENEYE_Name	(2~{S})-5-hydroxy-2-(2-hydroxyphenyl)-7-methoxy-chroman-4-one
SMILES	c1ccc(c(c1)C2CC(=O)c3c(cc(cc3O)OC)O2)O
Canonical_SMILES	COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1O
InChI	1/C16H14O5/c1-20-9-6-12(18)16-13(19)8-14(21-15(16)7-9)10-4-2-3-5-11(10)17/h2-7,14,17-18H,8H2,1H3
InChI_3D	1S/C16H14O5/c1-20-9-6-12(18)16-13(19)8-14(21-15(16)7-9)10-4-2-3-5-11(10)17/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,6,5,14,11,8,10,12,13,15,9,7,19,20,17,21,18/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s7;d4s8;s5d6;s6d7;s7;s13;s8s14;;d13;s9s15;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/rC:3.5201,3.6508,0;4.5044,3.8276,0;3.1756,2.712,0;5.1507,3.0578,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.8128,2.1111,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.4558,1.3453,0;.8675,-1.4978,0;-.8675,1.5031,0;3.1986,4.0338,0;4.6746,4.2978,0;2.6831,2.6258,0;5.6428,3.1462,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;5.9482,1.4322,0;1.3004,-1.748,0;
Duplicates	ChEBI178318
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178318.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178318.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178318.sdf