CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193236 (106604)

Formula C₁₇H₁₂O₅

MW 296.28

InChIKey MUJHEVWVPDGOKN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.0909

PSA 76.74

MR 81.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.766

PM7_Total_Energy_ev -3725.67628

PM7_Electronic_Energy_ev -24589.98763

PM7_Dipole_Debye 5.82101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 309.87

PM7_COSMO_Volue_cubic_ang 331.55

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -5.172

PM7_Electronigativity_ev 5.172

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 3.1799315263908703

OPENEYE_Name [4-hydroxy-3-(4-oxochromen-2-yl)phenyl] acetate

SMILES c1ccc2c(c1)c(=O)cc(o2)c3cc(ccc3O)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccc(c(c1)c1cc(=O)c2c(o1)cccc2)O

InChI 1/C17H12O5/c1-10(18)21-11-6-7-14(19)13(8-11)17-9-15(20)12-4-2-3-5-16(12)22-17/h2-9,19H,1H3

InChI_3D 1S/C17H12O5/c1-10(18)21-11-6-7-14(19)13(8-11)17-9-15(20)12-4-2-3-5-16(12)22-17/h2-9,19H,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,13,16,11,8,9,12,15,10,14,19,21,18,22,20/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;;s9d13;s8s13;;s16;d15;d16;s10s14;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s21;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;6.079,2.5076,0;6.0796,1.5024,0;4.344,2.5066,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;5.2112,3.0046,0;5.2124,.9942,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3442,4.5041,0;4.3436,5.5041,0;2.5998,-1.5032,0;3.4785,4.0035,0;2.6052,1.5109,0;5.213,-.0058,0;5.2105,4.0046,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;6.5115,2.7585,0;6.5135,1.254,0;3.9112,2.7569,0;3.9084,-.2548,0;3.8436,5.5038,0;4.8436,5.5044,0;4.3433,6.0041,0;5.6462,-.2555,0;

Duplicates ChEBI193236

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193236.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193236.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193236.sdf

Formula	C₁₇H₁₂O₅
MW	296.28
InChIKey	MUJHEVWVPDGOKN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.0909
PSA	76.74
MR	81.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.766
PM7_Total_Energy_ev	-3725.67628
PM7_Electronic_Energy_ev	-24589.98763
PM7_Dipole_Debye	5.82101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	309.87
PM7_COSMO_Volue_cubic_ang	331.55
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-5.172
PM7_Electronigativity_ev	5.172
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	3.1799315263908703
OPENEYE_Name	[4-hydroxy-3-(4-oxochromen-2-yl)phenyl] acetate
SMILES	c1ccc2c(c1)c(=O)cc(o2)c3cc(ccc3O)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc(c(c1)c1cc(=O)c2c(o1)cccc2)O
InChI	1/C17H12O5/c1-10(18)21-11-6-7-14(19)13(8-11)17-9-15(20)12-4-2-3-5-16(12)22-17/h2-9,19H,1H3
InChI_3D	1S/C17H12O5/c1-10(18)21-11-6-7-14(19)13(8-11)17-9-15(20)12-4-2-3-5-16(12)22-17/h2-9,19H,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,13,16,11,8,9,12,15,10,14,19,21,18,22,20/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;;s9d13;s8s13;;s16;d15;d16;s10s14;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s21;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;6.079,2.5076,0;6.0796,1.5024,0;4.344,2.5066,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;5.2112,3.0046,0;5.2124,.9942,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3442,4.5041,0;4.3436,5.5041,0;2.5998,-1.5032,0;3.4785,4.0035,0;2.6052,1.5109,0;5.213,-.0058,0;5.2105,4.0046,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;6.5115,2.7585,0;6.5135,1.254,0;3.9112,2.7569,0;3.9084,-.2548,0;3.8436,5.5038,0;4.8436,5.5044,0;4.3433,6.0041,0;5.6462,-.2555,0;
Duplicates	ChEBI193236
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193236.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193236.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193236.sdf