CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179319 (95326)

Formula C₁₅H₁₀O₃

MW 238.24

InChIKey ZZLQHXCRRMUGQJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.1656

PSA 50.44

MR 69.943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.24019

PM7_Total_Energy_ev -2862.23705

PM7_Electronic_Energy_ev -17669.06196

PM7_Dipole_Debye 4.87446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 256.22

PM7_COSMO_Volue_cubic_ang 271.85

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 3.0418269726814398

OPENEYE_Name 2-(2-hydroxyphenyl)chromen-4-one

SMILES c1ccc2c(c1)c(=O)cc(o2)c3ccccc3O

Canonical_SMILES Oc1ccccc1c1cc(=O)c2c(o1)cccc2

InChI 1/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H

InChI_3D 1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H

AuxInfo 1/0/N:2,1,4,3,6,5,8,7,13,10,9,12,15,11,14,18,16,17/rA:28nCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s10d13;s9s13;d15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;/rC:;5.2112,3.0046,0;0,1.0057,0;6.079,2.5076,0;.868,-.4978,0;4.344,2.5066,0;.868,1.5138,0;6.0796,1.5024,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;5.2124,.9942,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.213,-.0058,0;-.4327,-.2506,0;5.2109,3.5046,0;-.4338,1.2544,0;6.5115,2.7585,0;.8677,-.9978,0;3.9112,2.7569,0;.8678,2.0138,0;6.5135,1.254,0;3.9084,-.2548,0;5.6462,-.2555,0;

Duplicates ChEBI179319

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179319.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179319.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179319.sdf

Formula	C₁₅H₁₀O₃
MW	238.24
InChIKey	ZZLQHXCRRMUGQJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.1656
PSA	50.44
MR	69.943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.24019
PM7_Total_Energy_ev	-2862.23705
PM7_Electronic_Energy_ev	-17669.06196
PM7_Dipole_Debye	4.87446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	256.22
PM7_COSMO_Volue_cubic_ang	271.85
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	3.0418269726814398
OPENEYE_Name	2-(2-hydroxyphenyl)chromen-4-one
SMILES	c1ccc2c(c1)c(=O)cc(o2)c3ccccc3O
Canonical_SMILES	Oc1ccccc1c1cc(=O)c2c(o1)cccc2
InChI	1/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H
InChI_3D	1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H
AuxInfo	1/0/N:2,1,4,3,6,5,8,7,13,10,9,12,15,11,14,18,16,17/rA:28nCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s10d13;s9s13;d15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;/rC:;5.2112,3.0046,0;0,1.0057,0;6.079,2.5076,0;.868,-.4978,0;4.344,2.5066,0;.868,1.5138,0;6.0796,1.5024,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;5.2124,.9942,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.213,-.0058,0;-.4327,-.2506,0;5.2109,3.5046,0;-.4338,1.2544,0;6.5115,2.7585,0;.8677,-.9978,0;3.9112,2.7569,0;.8678,2.0138,0;6.5135,1.254,0;3.9084,-.2548,0;5.6462,-.2555,0;
Duplicates	ChEBI179319
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179319.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179319.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179319.sdf