CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187469_s0 (101894)

Formula C₁₇H₁₄O₄

MW 282.3

InChIKey VRFVOPNFIDHBED-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 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.9247

PSA 70.67

MR 78.8873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.25124

PM7_Total_Energy_ev -3456.99795

PM7_Electronic_Energy_ev -23503.12465

PM7_Dipole_Debye 4.93595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 293.46

PM7_COSMO_Volue_cubic_ang 327.68

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 8.472

PM7_Global_Hardness_ev 4.236

PM7_Global_Softness_ev 0.2360717658168083

PM7_Chemical_Potential_ev -5.067

PM7_Electronigativity_ev 5.067

PM7_Back_Donation_Energy_ev -1.059

PM7_Electrophilicity_ev 3.0305109773371104

OPENEYE_Name (2~{S})-2-hydroxy-1-(4-hydroxybenzofuran-5-yl)-3-phenyl-propan-1-one

SMILES c1ccc(cc1)CC(C(=O)c2ccc3c(c2O)cco3)O

Canonical_SMILES O[C@H](C(=O)c1ccc2c(c1O)cco2)Cc1ccccc1

InChI 1/C17H14O4/c18-14(10-11-4-2-1-3-5-11)17(20)13-6-7-15-12(16(13)19)8-9-21-15/h1-9,14,18-19H,10H2

InChI_3D 1S/C17H14O4/c18-14(10-11-4-2-1-3-5-11)17(20)13-6-7-15-12(16(13)19)8-9-21-15/h1-9,14,18-19H,10H2/t14-/m0/s1

AuxInfo 1/0/N:1,2,3,5,6,4,7,8,9,16,12,10,11,17,13,14,15,21,20,18,19/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s8;s4;d5s6;s7d10;s10d11;s11;s12;s15s16;d15;s9s13;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s20;s21;/rC:-5.2081,1.9977,0;-4.3442,2.5014,0;-5.2095,.9976,0;0,1.0058,0;-3.4729,2.0001,0;-4.3383,.4963,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;;-3.4655,.995,0;1.736,1.0058,0;.868,-.4978,0;-.8653,-.5013,0;-2.5988,.4962,0;-1.732,-.0025,0;-.8639,-1.5013,0;2.6938,1.3169,0;.8675,-1.4978,0;-2.2308,-.8693,0;-5.6414,2.247,0;-4.3456,3.0014,0;-5.6425,.7476,0;-.4337,1.2545,0;-3.041,2.252,0;-4.339,-.0037,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-2.3494,.9296,0;-2.8482,.0629,0;-1.4827,.4309,0;1.3004,-1.748,0;-1.9802,-1.3019,0;

Duplicates ChEBI187469_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187469_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187469_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187469_s0.sdf

Formula	C₁₇H₁₄O₄
MW	282.3
InChIKey	VRFVOPNFIDHBED-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	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.9247
PSA	70.67
MR	78.8873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.25124
PM7_Total_Energy_ev	-3456.99795
PM7_Electronic_Energy_ev	-23503.12465
PM7_Dipole_Debye	4.93595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	293.46
PM7_COSMO_Volue_cubic_ang	327.68
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	8.472
PM7_Global_Hardness_ev	4.236
PM7_Global_Softness_ev	0.2360717658168083
PM7_Chemical_Potential_ev	-5.067
PM7_Electronigativity_ev	5.067
PM7_Back_Donation_Energy_ev	-1.059
PM7_Electrophilicity_ev	3.0305109773371104
OPENEYE_Name	(2~{S})-2-hydroxy-1-(4-hydroxybenzofuran-5-yl)-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CC(C(=O)c2ccc3c(c2O)cco3)O
Canonical_SMILES	O[C@H](C(=O)c1ccc2c(c1O)cco2)Cc1ccccc1
InChI	1/C17H14O4/c18-14(10-11-4-2-1-3-5-11)17(20)13-6-7-15-12(16(13)19)8-9-21-15/h1-9,14,18-19H,10H2
InChI_3D	1S/C17H14O4/c18-14(10-11-4-2-1-3-5-11)17(20)13-6-7-15-12(16(13)19)8-9-21-15/h1-9,14,18-19H,10H2/t14-/m0/s1
AuxInfo	1/0/N:1,2,3,5,6,4,7,8,9,16,12,10,11,17,13,14,15,21,20,18,19/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s8;s4;d5s6;s7d10;s10d11;s11;s12;s15s16;d15;s9s13;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s20;s21;/rC:-5.2081,1.9977,0;-4.3442,2.5014,0;-5.2095,.9976,0;0,1.0058,0;-3.4729,2.0001,0;-4.3383,.4963,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;;-3.4655,.995,0;1.736,1.0058,0;.868,-.4978,0;-.8653,-.5013,0;-2.5988,.4962,0;-1.732,-.0025,0;-.8639,-1.5013,0;2.6938,1.3169,0;.8675,-1.4978,0;-2.2308,-.8693,0;-5.6414,2.247,0;-4.3456,3.0014,0;-5.6425,.7476,0;-.4337,1.2545,0;-3.041,2.252,0;-4.339,-.0037,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-2.3494,.9296,0;-2.8482,.0629,0;-1.4827,.4309,0;1.3004,-1.748,0;-1.9802,-1.3019,0;
Duplicates	ChEBI187469_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187469_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187469_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187469_s0.sdf