CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34289 (10833)

Formula C₁₃H₁₀O

MW 182.22

InChIKey ZDOIAPGLORMKTR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.9634

PSA 20.23

MR 56.912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.00038

PM7_Total_Energy_ev -2026.72741

PM7_Electronic_Energy_ev -11690.49364

PM7_Dipole_Debye 0.79064

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 210.76

PM7_COSMO_Volue_cubic_ang 219.83

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.4877373893537045

OPENEYE_Name 9~{H}-fluoren-2-ol

SMILES c1ccc2c(c1)-c3ccc(cc3C2)O

Canonical_SMILES Oc1ccc2c(c1)Cc1c2cccc1

InChI 1/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2

InChI_3D 1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2

AuxInfo 1/0/N:2,1,5,3,6,4,13,7,10,11,12,8,9,14/rA:24nCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4s8;d5s8;s7d9;s6d7;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;2.4666,1.122,0;5.9234,.1734,0;-.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;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;6.0821,.6476,0;

Duplicates ChEBI34289

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34289.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34289.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34289.sdf

Formula	C₁₃H₁₀O
MW	182.22
InChIKey	ZDOIAPGLORMKTR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.9634
PSA	20.23
MR	56.912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.00038
PM7_Total_Energy_ev	-2026.72741
PM7_Electronic_Energy_ev	-11690.49364
PM7_Dipole_Debye	0.79064
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	210.76
PM7_COSMO_Volue_cubic_ang	219.83
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.4877373893537045
OPENEYE_Name	9~{H}-fluoren-2-ol
SMILES	c1ccc2c(c1)-c3ccc(cc3C2)O
Canonical_SMILES	Oc1ccc2c(c1)Cc1c2cccc1
InChI	1/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2
InChI_3D	1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2
AuxInfo	1/0/N:2,1,5,3,6,4,13,7,10,11,12,8,9,14/rA:24nCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4s8;d5s8;s7d9;s6d7;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;2.4666,1.122,0;5.9234,.1734,0;-.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;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;6.0821,.6476,0;
Duplicates	ChEBI34289
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34289.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34289.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34289.sdf