CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36113 (11742)

Formula C₁₅H₁₁O₂

MW 223.25

InChIKey IYLGOENUAIGTQA-BCWLDMLPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 2.0223

PSA 37.3

MR 68.3858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.0719

PM7_Total_Energy_ev -2572.25058

PM7_Electronic_Energy_ev -15929.69059

PM7_Dipole_Debye 5.37929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.729

PM7_LUMO_Energy_ev -6.204

PM7_COSMO_Area_square_ang 248.8

PM7_COSMO_Volue_cubic_ang 264.14

PM7_Electron_Affinity_ev 6.204

PM7_Ionization_Energy_ev 12.729

PM7_Energy_Gap_ev 6.525

PM7_Global_Hardness_ev 3.2625

PM7_Global_Softness_ev 0.3065134099616858

PM7_Chemical_Potential_ev -9.4665

PM7_Electronigativity_ev 9.4665

PM7_Back_Donation_Energy_ev -0.815625

PM7_Electrophilicity_ev 13.734041724137931

OPENEYE_Name 2-phenylchromenylium-3-ol

SMILES c1ccc(cc1)c2c(cc3ccccc3[o+]2)O

Canonical_SMILES OC1=C([O]=c2c(=C1)cccc2)c1ccccc1

InChI 1/C15H10O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-10H/p+1/fC15H11O2/h16H/q+1

InChI_3D 1S/C15H11O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-10,16H

AuxInfo 1/1/N:1,2,3,7,8,4,5,9,10,11,6,13,14,15,12,17,16/E:(2,3)(6,7)/F:m/E:m/CRV:16-1,17+1/rA:28nCCCCCCCCCCCCCCCO+OHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;;s6;s9d11;s11d12;s10s13;s12d15;s14;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s17;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;4.3446,1.5014,0;;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;2.6026,-.5032,0;3.4774,1.0034,0;1.736,-.0012,0;3.4761,-.0036,0;1.7374,1.0057,0;2.6052,1.5109,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5214,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;4.3394,-1.0059,0;

Duplicates ChEBI36113

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36113.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36113.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36113.sdf

Formula	C₁₅H₁₁O₂
MW	223.25
InChIKey	IYLGOENUAIGTQA-BCWLDMLPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	2.0223
PSA	37.3
MR	68.3858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.0719
PM7_Total_Energy_ev	-2572.25058
PM7_Electronic_Energy_ev	-15929.69059
PM7_Dipole_Debye	5.37929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.729
PM7_LUMO_Energy_ev	-6.204
PM7_COSMO_Area_square_ang	248.8
PM7_COSMO_Volue_cubic_ang	264.14
PM7_Electron_Affinity_ev	6.204
PM7_Ionization_Energy_ev	12.729
PM7_Energy_Gap_ev	6.525
PM7_Global_Hardness_ev	3.2625
PM7_Global_Softness_ev	0.3065134099616858
PM7_Chemical_Potential_ev	-9.4665
PM7_Electronigativity_ev	9.4665
PM7_Back_Donation_Energy_ev	-0.815625
PM7_Electrophilicity_ev	13.734041724137931
OPENEYE_Name	2-phenylchromenylium-3-ol
SMILES	c1ccc(cc1)c2c(cc3ccccc3[o+]2)O
Canonical_SMILES	OC1=C([O]=c2c(=C1)cccc2)c1ccccc1
InChI	1/C15H10O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-10H/p+1/fC15H11O2/h16H/q+1
InChI_3D	1S/C15H11O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-10,16H
AuxInfo	1/1/N:1,2,3,7,8,4,5,9,10,11,6,13,14,15,12,17,16/E:(2,3)(6,7)/F:m/E:m/CRV:16-1,17+1/rA:28nCCCCCCCCCCCCCCCO+OHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;;s6;s9d11;s11d12;s10s13;s12d15;s14;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s17;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;4.3446,1.5014,0;;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;2.6026,-.5032,0;3.4774,1.0034,0;1.736,-.0012,0;3.4761,-.0036,0;1.7374,1.0057,0;2.6052,1.5109,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5214,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;4.3394,-1.0059,0;
Duplicates	ChEBI36113
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36113.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36113.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36113.sdf