CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5092 (2143)

Formula C₁₇H₁₄O₂

MW 250.3

InChIKey VNZNWFQJBFLELF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

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 3.32

logP 3.5782

PSA 30.21

MR 76.744

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.2023

PM7_Total_Energy_ev -2866.86761

PM7_Electronic_Energy_ev -19330.66441

PM7_Dipole_Debye 3.99676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 275.35

PM7_COSMO_Volue_cubic_ang 311.95

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 2.911111161524501

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

SMILES c1ccc(cc1)CCc2cc(=O)c3ccccc3o2

Canonical_SMILES O=c1cc(CCc2ccccc2)oc2c1cccc2

InChI 1/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2

InChI_3D 1S/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,16,17,13,11,15,10,14,12,18,19/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10s13;d13;s11;s15s16;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s17;s17;/rC:7.8224,3.4985,0;;7.8229,2.4984,0;6.959,4.003,0;0,1.0057,0;.868,-.4978,0;6.9512,1.9979,0;6.0873,3.5024,0;.868,1.5138,0;1.736,-.0012,0;6.079,2.4973,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.256,3.7474,0;-.4327,-.2506,0;8.2557,2.248,0;6.9608,4.503,0;-.4338,1.2544,0;.8677,-.9978,0;6.9515,1.4979,0;5.6556,3.7547,0;.8678,2.0138,0;3.9084,-.2548,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;

Duplicates ChEBI5092

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5092.sdf

Formula	C₁₇H₁₄O₂
MW	250.3
InChIKey	VNZNWFQJBFLELF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
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	3.32
logP	3.5782
PSA	30.21
MR	76.744
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.2023
PM7_Total_Energy_ev	-2866.86761
PM7_Electronic_Energy_ev	-19330.66441
PM7_Dipole_Debye	3.99676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	275.35
PM7_COSMO_Volue_cubic_ang	311.95
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	2.911111161524501
OPENEYE_Name	2-(2-phenylethyl)chromen-4-one
SMILES	c1ccc(cc1)CCc2cc(=O)c3ccccc3o2
Canonical_SMILES	O=c1cc(CCc2ccccc2)oc2c1cccc2
InChI	1/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2
InChI_3D	1S/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,16,17,13,11,15,10,14,12,18,19/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10s13;d13;s11;s15s16;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s17;s17;/rC:7.8224,3.4985,0;;7.8229,2.4984,0;6.959,4.003,0;0,1.0057,0;.868,-.4978,0;6.9512,1.9979,0;6.0873,3.5024,0;.868,1.5138,0;1.736,-.0012,0;6.079,2.4973,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.256,3.7474,0;-.4327,-.2506,0;8.2557,2.248,0;6.9608,4.503,0;-.4338,1.2544,0;.8677,-.9978,0;6.9515,1.4979,0;5.6556,3.7547,0;.8678,2.0138,0;3.9084,-.2548,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;
Duplicates	ChEBI5092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5092.sdf