CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47964 (13872)

Formula C₁₅H₁₀O₂

MW 222.24

InChIKey OMUOMODZGKSORV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.3028

PSA 26.3

MR 65.8195

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.53016

PM7_Total_Energy_ev -2566.30101

PM7_Electronic_Energy_ev -15444.86941

PM7_Dipole_Debye 2.33632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 250.31

PM7_COSMO_Volue_cubic_ang 262.3

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 3.3978292103948027

OPENEYE_Name (2~{Z})-2-benzylidenebenzofuran-3-one

SMILES c1ccc(cc1)C=C2C(=O)c3ccccc3O2

Canonical_SMILES O=C1/C(=C/c2ccccc2)/Oc2c1cccc2

InChI 1/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H

InChI_3D 1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10-

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,15,11,10,12,14,13,16,17/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s13;s11w14;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:5.7908,3.1095,0;;4.7908,3.1124,0;6.2934,2.245,0;0,1.0058,0;.868,-.4978,0;4.2883,2.2418,0;5.7909,1.3744,0;.868,1.5138,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.0408,3.5426,0;-.4327,-.2506,0;4.5414,3.5457,0;6.7934,2.2457,0;-.4337,1.2545,0;.8677,-.9978,0;3.7883,2.2433,0;6.0422,.9421,0;.868,2.0138,0;4.5358,.0694,0;

Duplicates ChEBI47964

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47964.sdf

Formula	C₁₅H₁₀O₂
MW	222.24
InChIKey	OMUOMODZGKSORV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.3028
PSA	26.3
MR	65.8195
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.53016
PM7_Total_Energy_ev	-2566.30101
PM7_Electronic_Energy_ev	-15444.86941
PM7_Dipole_Debye	2.33632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	250.31
PM7_COSMO_Volue_cubic_ang	262.3
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	3.3978292103948027
OPENEYE_Name	(2~{Z})-2-benzylidenebenzofuran-3-one
SMILES	c1ccc(cc1)C=C2C(=O)c3ccccc3O2
Canonical_SMILES	O=C1/C(=C/c2ccccc2)/Oc2c1cccc2
InChI	1/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H
InChI_3D	1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10-
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,15,11,10,12,14,13,16,17/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s13;s11w14;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:5.7908,3.1095,0;;4.7908,3.1124,0;6.2934,2.245,0;0,1.0058,0;.868,-.4978,0;4.2883,2.2418,0;5.7909,1.3744,0;.868,1.5138,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.0408,3.5426,0;-.4327,-.2506,0;4.5414,3.5457,0;6.7934,2.2457,0;-.4337,1.2545,0;.8677,-.9978,0;3.7883,2.2433,0;6.0422,.9421,0;.868,2.0138,0;4.5358,.0694,0;
Duplicates	ChEBI47964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47964.sdf