CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48022_s0 (13889)

Formula C₁₅H₁₂O₃

MW 240.26

InChIKey JVSPTYZZNUXJHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 2.01

logP 3.0987

PSA 46.53

MR 67.5245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.29947

PM7_Total_Energy_ev -2889.8026

PM7_Electronic_Energy_ev -18207.04015

PM7_Dipole_Debye 1.92203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 259.44

PM7_COSMO_Volue_cubic_ang 277.59

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 2.982053569385654

OPENEYE_Name (2~{R})-2-(3-hydroxyphenyl)chroman-4-one

SMILES c1ccc2c(c1)C(=O)CC(O2)c3cccc(c3)O

Canonical_SMILES Oc1cccc(c1)[C@H]1CC(=O)c2c(O1)cccc2

InChI 1/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2

InChI_3D 1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2/t15-/m1/s1

AuxInfo 1/0/N:1,2,3,5,7,4,6,8,14,10,12,9,13,11,15,18,16,17/rA:30cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;s13;s10s14;d13;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s18;/rC:;0,1.0057,0;3.5228,3.6512,0;.868,-.4978,0;3.1823,2.7109,0;.868,1.5138,0;4.5129,3.8245,0;4.8121,2.1155,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.1476,3.23,0;-.4327,-.2506,0;-.4338,1.2544,0;3.2013,4.0341,0;.8677,-.9978,0;2.6898,2.6247,0;.8678,2.0138,0;4.6831,4.2947,0;5.1319,1.7311,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;6.3192,3.6996,0;

Duplicates ChEBI48022_s0;ChEBI48023

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48022_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48022_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48022_s0.sdf

Formula	C₁₅H₁₂O₃
MW	240.26
InChIKey	JVSPTYZZNUXJHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	2.01
logP	3.0987
PSA	46.53
MR	67.5245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.29947
PM7_Total_Energy_ev	-2889.8026
PM7_Electronic_Energy_ev	-18207.04015
PM7_Dipole_Debye	1.92203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	259.44
PM7_COSMO_Volue_cubic_ang	277.59
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	2.982053569385654
OPENEYE_Name	(2~{R})-2-(3-hydroxyphenyl)chroman-4-one
SMILES	c1ccc2c(c1)C(=O)CC(O2)c3cccc(c3)O
Canonical_SMILES	Oc1cccc(c1)[C@H]1CC(=O)c2c(O1)cccc2
InChI	1/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2
InChI_3D	1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2/t15-/m1/s1
AuxInfo	1/0/N:1,2,3,5,7,4,6,8,14,10,12,9,13,11,15,18,16,17/rA:30cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;s13;s10s14;d13;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s18;/rC:;0,1.0057,0;3.5228,3.6512,0;.868,-.4978,0;3.1823,2.7109,0;.868,1.5138,0;4.5129,3.8245,0;4.8121,2.1155,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.1476,3.23,0;-.4327,-.2506,0;-.4338,1.2544,0;3.2013,4.0341,0;.8677,-.9978,0;2.6898,2.6247,0;.8678,2.0138,0;4.6831,4.2947,0;5.1319,1.7311,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;6.3192,3.6996,0;
Duplicates	ChEBI48022_s0;ChEBI48023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48022_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48022_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48022_s0.sdf