CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28234 (8102)

Formula C₁₃H₁₂O₂

MW 200.24

InChIKey BEUONYFZDLXHIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.2879

PSA 40.46

MR 58.3486

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.19064

PM7_Total_Energy_ev -2348.39548

PM7_Electronic_Energy_ev -14371.23031

PM7_Dipole_Debye 2.76024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 219.34

PM7_COSMO_Volue_cubic_ang 235.23

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 2.8609434243176177

OPENEYE_Name (3~{S},4~{R})-4,9-dihydro-3~{H}-fluorene-3,4-diol

SMILES c1ccc2c(c1)C3=C(C2)C=CC(C3O)O

Canonical_SMILES O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2

InChI 1/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2

InChI_3D 1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1

AuxInfo 1/0/N:2,1,4,3,7,8,11,6,10,5,12,9,13,14,15/rA:27cCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s7d9;s6s10;s8;s9s12;s12;s13;s1;s2;s3;s4;s7;s8;s11;s11;s12;s13;s14;s15;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;1.6566,.5296,0;4.2719,.7349,0;4.9434,-.0258,0;2.9631,-.4326,0;3.2835,.528,0;2.4666,1.122,0;4.6229,-.9863,0;3.631,-1.1862,0;5.6119,-1.1342,0;4.2708,-2.815,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;2.1313,1.4929,0;2.8009,1.4938,0;4.6355,-1.4861,0;3.2047,-1.4474,0;5.7951,-1.5994,0;3.9592,-3.206,0;

Duplicates ChEBI28234

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28234.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28234.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28234.sdf

Formula	C₁₃H₁₂O₂
MW	200.24
InChIKey	BEUONYFZDLXHIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.2879
PSA	40.46
MR	58.3486
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.19064
PM7_Total_Energy_ev	-2348.39548
PM7_Electronic_Energy_ev	-14371.23031
PM7_Dipole_Debye	2.76024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	219.34
PM7_COSMO_Volue_cubic_ang	235.23
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	2.8609434243176177
OPENEYE_Name	(3~{S},4~{R})-4,9-dihydro-3~{H}-fluorene-3,4-diol
SMILES	c1ccc2c(c1)C3=C(C2)C=CC(C3O)O
Canonical_SMILES	O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2
InChI	1/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2
InChI_3D	1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1
AuxInfo	1/0/N:2,1,4,3,7,8,11,6,10,5,12,9,13,14,15/rA:27cCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s7d9;s6s10;s8;s9s12;s12;s13;s1;s2;s3;s4;s7;s8;s11;s11;s12;s13;s14;s15;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;1.6566,.5296,0;4.2719,.7349,0;4.9434,-.0258,0;2.9631,-.4326,0;3.2835,.528,0;2.4666,1.122,0;4.6229,-.9863,0;3.631,-1.1862,0;5.6119,-1.1342,0;4.2708,-2.815,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;2.1313,1.4929,0;2.8009,1.4938,0;4.6355,-1.4861,0;3.2047,-1.4474,0;5.7951,-1.5994,0;3.9592,-3.206,0;
Duplicates	ChEBI28234
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28234.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28234.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28234.sdf