CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186040 (100609)

Formula C₁₅H₁₁O₂

MW 223.25

InChIKey JRTKPAMHQVPJJK-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 3.8

logP 3.5509

PSA 37.3

MR 67.7175

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.78085

PM7_Total_Energy_ev -2573.21639

PM7_Electronic_Energy_ev -15947.44119

PM7_Dipole_Debye 0.97142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.979

PM7_LUMO_Energy_ev -5.644

PM7_COSMO_Area_square_ang 248.71

PM7_COSMO_Volue_cubic_ang 263.31

PM7_Electron_Affinity_ev 5.644

PM7_Ionization_Energy_ev 12.979

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -9.3115

PM7_Electronigativity_ev 9.3115

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 11.820590627130198

OPENEYE_Name 2-chromenylium-2-ylphenol

SMILES c1ccc2c(c1)ccc([o+]2)c3ccccc3O

Canonical_SMILES Oc1ccccc1C1=[O]c2c(C=C1)cccc2

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

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

AuxInfo 1/1/N:1,2,4,3,5,6,8,7,13,14,9,10,12,11,15,17,16/F:m/CRV:16-1,17+1/rA:28nCCCCCCCCCCCCCCCO+OHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;d13;s10s14;s11d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;/rC:;5.2112,3.0046,0;0,1.0057,0;6.079,2.5076,0;.868,-.4978,0;4.344,2.5066,0;.868,1.5138,0;6.0796,1.5024,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;5.2124,.9942,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;5.213,-.0058,0;-.4327,-.2506,0;5.2109,3.5046,0;-.4338,1.2544,0;6.5115,2.7585,0;.8677,-.9978,0;3.9112,2.7569,0;.8678,2.0138,0;6.5135,1.254,0;2.6012,-1.0032,0;3.9084,-.2548,0;5.6462,-.2555,0;

Duplicates ChEBI186040

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186040.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186040.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186040.sdf

Formula	C₁₅H₁₁O₂
MW	223.25
InChIKey	JRTKPAMHQVPJJK-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	3.8
logP	3.5509
PSA	37.3
MR	67.7175
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.78085
PM7_Total_Energy_ev	-2573.21639
PM7_Electronic_Energy_ev	-15947.44119
PM7_Dipole_Debye	0.97142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.979
PM7_LUMO_Energy_ev	-5.644
PM7_COSMO_Area_square_ang	248.71
PM7_COSMO_Volue_cubic_ang	263.31
PM7_Electron_Affinity_ev	5.644
PM7_Ionization_Energy_ev	12.979
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-9.3115
PM7_Electronigativity_ev	9.3115
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	11.820590627130198
OPENEYE_Name	2-chromenylium-2-ylphenol
SMILES	c1ccc2c(c1)ccc([o+]2)c3ccccc3O
Canonical_SMILES	Oc1ccccc1C1=[O]c2c(C=C1)cccc2
InChI	1/C15H10O2/c16-13-7-3-2-6-12(13)15-10-9-11-5-1-4-8-14(11)17-15/h1-10H/p+1/fC15H11O2/h16H/q+1
InChI_3D	1S/C15H11O2/c16-13-7-3-2-6-12(13)15-10-9-11-5-1-4-8-14(11)17-15/h1-10,16H
AuxInfo	1/1/N:1,2,4,3,5,6,8,7,13,14,9,10,12,11,15,17,16/F:m/CRV:16-1,17+1/rA:28nCCCCCCCCCCCCCCCO+OHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;d13;s10s14;s11d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;/rC:;5.2112,3.0046,0;0,1.0057,0;6.079,2.5076,0;.868,-.4978,0;4.344,2.5066,0;.868,1.5138,0;6.0796,1.5024,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;5.2124,.9942,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;5.213,-.0058,0;-.4327,-.2506,0;5.2109,3.5046,0;-.4338,1.2544,0;6.5115,2.7585,0;.8677,-.9978,0;3.9112,2.7569,0;.8678,2.0138,0;6.5135,1.254,0;2.6012,-1.0032,0;3.9084,-.2548,0;5.6462,-.2555,0;
Duplicates	ChEBI186040
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186040.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186040.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186040.sdf