CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36121 (11748)

Formula C₁₅H₁₁O

MW 207.25

InChIKey NWKFECICNXDNOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 3.8453

PSA 17.07

MR 65.6945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.88701

PM7_Total_Energy_ev -2277.68395

PM7_Electronic_Energy_ev -13950.97043

PM7_Dipole_Debye 1.68882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.431

PM7_LUMO_Energy_ev -5.826

PM7_COSMO_Area_square_ang 240.77

PM7_COSMO_Volue_cubic_ang 253.16

PM7_Electron_Affinity_ev 5.826

PM7_Ionization_Energy_ev 13.431

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -9.6285

PM7_Electronigativity_ev 9.6285

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 12.190402662721894

OPENEYE_Name 2-phenylchromenylium

SMILES c1ccc(cc1)c2ccc3ccccc3[o+]2

Canonical_SMILES c1ccc(cc1)C1=[O]c2c(C=C1)cccc2

InChI 1/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1

InChI_3D 1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,14,10,11,12,15,16/E:(2,3)(6,7)/CRV:16+1/rA:27nCCCCCCCCCCCCCCCO+HHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;d13;s10s14;s12d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;6.5216,2.7515,0;6.5214,1.2521,0;5.2265,3.507,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;

Duplicates ChEBI36121

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36121.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36121.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36121.sdf

Formula	C₁₅H₁₁O
MW	207.25
InChIKey	NWKFECICNXDNOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	3.8453
PSA	17.07
MR	65.6945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.88701
PM7_Total_Energy_ev	-2277.68395
PM7_Electronic_Energy_ev	-13950.97043
PM7_Dipole_Debye	1.68882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.431
PM7_LUMO_Energy_ev	-5.826
PM7_COSMO_Area_square_ang	240.77
PM7_COSMO_Volue_cubic_ang	253.16
PM7_Electron_Affinity_ev	5.826
PM7_Ionization_Energy_ev	13.431
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-9.6285
PM7_Electronigativity_ev	9.6285
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	12.190402662721894
OPENEYE_Name	2-phenylchromenylium
SMILES	c1ccc(cc1)c2ccc3ccccc3[o+]2
Canonical_SMILES	c1ccc(cc1)C1=[O]c2c(C=C1)cccc2
InChI	1/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1
InChI_3D	1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,14,10,11,12,15,16/E:(2,3)(6,7)/CRV:16+1/rA:27nCCCCCCCCCCCCCCCO+HHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;d13;s10s14;s12d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;6.5216,2.7515,0;6.5214,1.2521,0;5.2265,3.507,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;
Duplicates	ChEBI36121
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36121.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36121.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36121.sdf