CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28565 (8279)

Formula C₁₃H₁₀O₂

MW 198.22

InChIKey ZQLOWXRDVDYRGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.669

PSA 40.46

MR 58.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.51587

PM7_Total_Energy_ev -2321.80262

PM7_Electronic_Energy_ev -13553.45597

PM7_Dipole_Debye 1.67922

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 218.48

PM7_COSMO_Volue_cubic_ang 231.09

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 2.606467570093458

OPENEYE_Name 9~{H}-fluorene-1,2-diol

SMILES c1ccc2c(c1)-c3ccc(c(c3C2)O)O

Canonical_SMILES Oc1ccc2c(c1O)Cc1c2cccc1

InChI 1/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2

InChI_3D 1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2

AuxInfo 1/0/N:2,1,5,3,4,6,13,9,7,8,10,11,12,14,15/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4s7;d5s7;d8;s6;s10d11;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;4.2719,.7349,0;2.4666,1.122,0;5.9234,.1734,0;4.5871,1.6839,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;2.1313,1.4929,0;2.8009,1.4938,0;6.0821,.6476,0;4.2549,2.0577,0;

Duplicates ChEBI28565

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28565.sdf

Formula	C₁₃H₁₀O₂
MW	198.22
InChIKey	ZQLOWXRDVDYRGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.669
PSA	40.46
MR	58.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.51587
PM7_Total_Energy_ev	-2321.80262
PM7_Electronic_Energy_ev	-13553.45597
PM7_Dipole_Debye	1.67922
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	218.48
PM7_COSMO_Volue_cubic_ang	231.09
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	2.606467570093458
OPENEYE_Name	9~{H}-fluorene-1,2-diol
SMILES	c1ccc2c(c1)-c3ccc(c(c3C2)O)O
Canonical_SMILES	Oc1ccc2c(c1O)Cc1c2cccc1
InChI	1/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2
InChI_3D	1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2
AuxInfo	1/0/N:2,1,5,3,4,6,13,9,7,8,10,11,12,14,15/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4s7;d5s7;d8;s6;s10d11;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;4.2719,.7349,0;2.4666,1.122,0;5.9234,.1734,0;4.5871,1.6839,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;2.1313,1.4929,0;2.8009,1.4938,0;6.0821,.6476,0;4.2549,2.0577,0;
Duplicates	ChEBI28565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28565.sdf