CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28752 (8388)

Formula C₁₃H₁₀O₂

MW 198.22

InChIKey OOGFPMKHMOAMMY-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 -30.35431

PM7_Total_Energy_ev -2321.74886

PM7_Electronic_Energy_ev -13646.50079

PM7_Dipole_Debye 2.62973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 217.12

PM7_COSMO_Volue_cubic_ang 230.21

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 2.8001098364657064

OPENEYE_Name 9~{H}-fluorene-3,4-diol

SMILES c1ccc2c(c1)-c3c(ccc(c3O)O)C2

Canonical_SMILES Oc1c(O)ccc2c1c1ccccc1C2

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

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

AuxInfo 1/0/N:2,1,4,3,5,6,13,9,10,7,11,8,12,14,15/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s7;d4s7;s5d8;s6;s8d11;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.9434,-.0258,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;3.631,-1.1862,0;2.4666,1.122,0;5.2851,-1.7356,0;3.3132,-2.1344,0;-.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;5.7752,-1.6362,0;3.6444,-2.509,0;

Duplicates ChEBI28752

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28752.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28752.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28752.sdf

Formula	C₁₃H₁₀O₂
MW	198.22
InChIKey	OOGFPMKHMOAMMY-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	-30.35431
PM7_Total_Energy_ev	-2321.74886
PM7_Electronic_Energy_ev	-13646.50079
PM7_Dipole_Debye	2.62973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	217.12
PM7_COSMO_Volue_cubic_ang	230.21
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	2.8001098364657064
OPENEYE_Name	9~{H}-fluorene-3,4-diol
SMILES	c1ccc2c(c1)-c3c(ccc(c3O)O)C2
Canonical_SMILES	Oc1c(O)ccc2c1c1ccccc1C2
InChI	1/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2
InChI_3D	1S/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2
AuxInfo	1/0/N:2,1,4,3,5,6,13,9,10,7,11,8,12,14,15/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s7;d4s7;s5d8;s6;s8d11;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.9434,-.0258,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;3.631,-1.1862,0;2.4666,1.122,0;5.2851,-1.7356,0;3.3132,-2.1344,0;-.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;5.7752,-1.6362,0;3.6444,-2.509,0;
Duplicates	ChEBI28752
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28752.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28752.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28752.sdf