CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182299_s0 (97485)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey OKBWVJGQTFYYQA-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 1.22

logP 2.5474

PSA 75.99

MR 75.818

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.09083

PM7_Total_Energy_ev -3630.20176

PM7_Electronic_Energy_ev -24634.33004

PM7_Dipole_Debye 5.07848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 289.34

PM7_COSMO_Volue_cubic_ang 321.58

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.5622445543974703

OPENEYE_Name (4~{R})-5,7-dihydroxy-4-(4-methoxyphenyl)chroman-2-one

SMILES c1cc(ccc1C2c3c(cc(cc3O)O)OC(=O)C2)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1CC(=O)Oc2c1c(O)cc(c2)O

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

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

AuxInfo 1/0/N:16,1,2,3,4,6,5,14,7,11,10,15,12,9,13,8,19,20,17,21,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s13;s7s8s14;;d13;s9s13;s11;s12;s10s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/rC:4.7081,-1.674,0;3.3755,-2.785,0;5.3518,-2.4461,0;4.0191,-3.5571,0;.868,1.5138,0;;3.7232,-1.8474,0;1.736,-.0012,0;1.7374,1.0057,0;5.0105,-3.3915,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.1165,-4.5652,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.1311,-4.7357,0;4.8799,-1.2044,0;2.8827,-2.8695,0;5.8442,-2.3594,0;3.8452,-4.0258,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;7.0312,-4.0725,0;7.2018,-5.0578,0;7.6092,-4.4799,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI182299_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182299_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182299_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182299_s0.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	OKBWVJGQTFYYQA-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	1.22
logP	2.5474
PSA	75.99
MR	75.818
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.09083
PM7_Total_Energy_ev	-3630.20176
PM7_Electronic_Energy_ev	-24634.33004
PM7_Dipole_Debye	5.07848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	289.34
PM7_COSMO_Volue_cubic_ang	321.58
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.5622445543974703
OPENEYE_Name	(4~{R})-5,7-dihydroxy-4-(4-methoxyphenyl)chroman-2-one
SMILES	c1cc(ccc1C2c3c(cc(cc3O)O)OC(=O)C2)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1CC(=O)Oc2c1c(O)cc(c2)O
InChI	1/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-15(19)21-14-7-10(17)6-13(18)16(12)14/h2-7,12,17-18H,8H2,1H3
InChI_3D	1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-15(19)21-14-7-10(17)6-13(18)16(12)14/h2-7,12,17-18H,8H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,6,5,14,7,11,10,15,12,9,13,8,19,20,17,21,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s13;s7s8s14;;d13;s9s13;s11;s12;s10s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/rC:4.7081,-1.674,0;3.3755,-2.785,0;5.3518,-2.4461,0;4.0191,-3.5571,0;.868,1.5138,0;;3.7232,-1.8474,0;1.736,-.0012,0;1.7374,1.0057,0;5.0105,-3.3915,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.1165,-4.5652,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.1311,-4.7357,0;4.8799,-1.2044,0;2.8827,-2.8695,0;5.8442,-2.3594,0;3.8452,-4.0258,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;7.0312,-4.0725,0;7.2018,-5.0578,0;7.6092,-4.4799,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI182299_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182299_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182299_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182299_s0.sdf