CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15712_s0 (5103)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey XPZQBSCTDLGDBP-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 1.21

logP 2.4653

PSA 75.99

MR 76.0395

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.12188

PM7_Total_Energy_ev -3630.30882

PM7_Electronic_Energy_ev -24114.87601

PM7_Dipole_Debye 2.58028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 289.92

PM7_COSMO_Volue_cubic_ang 316.17

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 2.8221562830921285

OPENEYE_Name (3~{S})-5,7-dihydroxy-3-(4-methoxyphenyl)chroman-4-one

SMILES c1cc(ccc1C2C(=O)c3c(cc(cc3O)O)OC2)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1COc2c(C1=O)c(O)cc(c2)O

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

InChI_3D 1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:16,1,2,3,4,6,5,14,8,11,10,15,12,9,7,13,19,20,17,21,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;;s8s13s14;;d13;s9s14;s11;s12;s10s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/rC:5.8391,-.4729,0;5.5416,1.2364,0;6.8294,-.3005,0;6.5319,1.4088,0;.868,1.5138,0;;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1808,.6412,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.8071,.0452,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;8.166,.8127,0;5.6663,-.9421,0;5.2205,1.6197,0;7.1488,-.6852,0;6.7025,1.8788,0;.8678,2.0138,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;9.1908,.3657,0;8.4234,-.2754,0;9.1276,-.3385,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI15712_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15712_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15712_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15712_s0.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	XPZQBSCTDLGDBP-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	1.21
logP	2.4653
PSA	75.99
MR	76.0395
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.12188
PM7_Total_Energy_ev	-3630.30882
PM7_Electronic_Energy_ev	-24114.87601
PM7_Dipole_Debye	2.58028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	289.92
PM7_COSMO_Volue_cubic_ang	316.17
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	2.8221562830921285
OPENEYE_Name	(3~{S})-5,7-dihydroxy-3-(4-methoxyphenyl)chroman-4-one
SMILES	c1cc(ccc1C2C(=O)c3c(cc(cc3O)O)OC2)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1COc2c(C1=O)c(O)cc(c2)O
InChI	1/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3
InChI_3D	1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,6,5,14,8,11,10,15,12,9,7,13,19,20,17,21,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;;s8s13s14;;d13;s9s14;s11;s12;s10s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/rC:5.8391,-.4729,0;5.5416,1.2364,0;6.8294,-.3005,0;6.5319,1.4088,0;.868,1.5138,0;;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1808,.6412,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.8071,.0452,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;8.166,.8127,0;5.6663,-.9421,0;5.2205,1.6197,0;7.1488,-.6852,0;6.7025,1.8788,0;.8678,2.0138,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;9.1908,.3657,0;8.4234,-.2754,0;9.1276,-.3385,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI15712_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15712_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15712_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15712_s0.sdf