CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181229_s0 (96860)

Formula C₁₇H₁₆O₄

MW 284.31

InChIKey UCRZVWKJRYPHMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.8348

PSA 55.76

MR 78.8235

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.16388

PM7_Total_Energy_ev -3484.767

PM7_Electronic_Energy_ev -23435.14924

PM7_Dipole_Debye 4.15357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 303.85

PM7_COSMO_Volue_cubic_ang 334.15

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.7049347941488735

OPENEYE_Name (3~{R})-7-hydroxy-3-[(4-methoxyphenyl)methyl]chroman-4-one

SMILES c1cc(cc2c1C(=O)C(CO2)Cc3ccc(cc3)OC)O

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

InChI 1/C17H16O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-7,9,12,18H,8,10H2,1H3

InChI_3D 1S/C17H16O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-7,9,12,18H,8,10H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:16,2,3,4,5,6,1,17,7,14,9,15,12,11,8,10,13,20,18,21,19/E:(2,3)(5,6)/rA:37cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;;s13s14;;s9s15;d13;s10s14;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s20;/rC:.868,-.4978,0;3.7611,-3.3529,0;5.3933,-2.7646,0;;4.102,-4.2985,0;5.7342,-3.7102,0;.868,1.5138,0;1.736,-.0012,0;4.4085,-2.5907,0;1.7374,1.0057,0;5.0902,-4.482,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.7841,-6.1868,0;4.0695,-1.6499,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.4293,-5.4228,0;.8677,-.9978,0;3.2691,-3.2638,0;5.7154,-2.3821,0;-.4327,-.2506,0;3.7782,-4.6796,0;6.2266,-3.7971,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;3.9687,.0821,0;4.4021,-5.8642,0;5.1661,-6.5094,0;4.4615,-6.5688,0;3.5991,-1.8195,0;4.5399,-1.4804,0;-1.2998,1.2518,0;

Duplicates ChEBI181229_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181229_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181229_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181229_s0.sdf

Formula	C₁₇H₁₆O₄
MW	284.31
InChIKey	UCRZVWKJRYPHMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.8348
PSA	55.76
MR	78.8235
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.16388
PM7_Total_Energy_ev	-3484.767
PM7_Electronic_Energy_ev	-23435.14924
PM7_Dipole_Debye	4.15357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	303.85
PM7_COSMO_Volue_cubic_ang	334.15
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.7049347941488735
OPENEYE_Name	(3~{R})-7-hydroxy-3-[(4-methoxyphenyl)methyl]chroman-4-one
SMILES	c1cc(cc2c1C(=O)C(CO2)Cc3ccc(cc3)OC)O
Canonical_SMILES	COc1ccc(cc1)C[C@@H]1COc2c(C1=O)ccc(c2)O
InChI	1/C17H16O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-7,9,12,18H,8,10H2,1H3
InChI_3D	1S/C17H16O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-7,9,12,18H,8,10H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:16,2,3,4,5,6,1,17,7,14,9,15,12,11,8,10,13,20,18,21,19/E:(2,3)(5,6)/rA:37cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;;s13s14;;s9s15;d13;s10s14;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s20;/rC:.868,-.4978,0;3.7611,-3.3529,0;5.3933,-2.7646,0;;4.102,-4.2985,0;5.7342,-3.7102,0;.868,1.5138,0;1.736,-.0012,0;4.4085,-2.5907,0;1.7374,1.0057,0;5.0902,-4.482,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.7841,-6.1868,0;4.0695,-1.6499,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.4293,-5.4228,0;.8677,-.9978,0;3.2691,-3.2638,0;5.7154,-2.3821,0;-.4327,-.2506,0;3.7782,-4.6796,0;6.2266,-3.7971,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;3.9687,.0821,0;4.4021,-5.8642,0;5.1661,-6.5094,0;4.4615,-6.5688,0;3.5991,-1.8195,0;4.5399,-1.4804,0;-1.2998,1.2518,0;
Duplicates	ChEBI181229_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181229_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181229_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181229_s0.sdf