CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28266 (8118)

Formula C₁₃H₁₀

MW 166.22

InChIKey NIHNNTQXNPWCJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 3.2578

PSA 0

MR 54.889

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.76306

PM7_Total_Energy_ev -1731.28678

PM7_Electronic_Energy_ev -10101.67032

PM7_Dipole_Debye 0.49501

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 200.96

PM7_COSMO_Volue_cubic_ang 208.85

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 2.5622259472621454

OPENEYE_Name 9~{H}-fluorene

SMILES c1ccc2c(c1)-c3ccccc3C2

Canonical_SMILES c1ccc2c(c1)Cc1c2cccc1

InChI 1/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2

InChI_3D 1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2

AuxInfo 1/0/N:3,4,1,2,7,8,5,6,13,11,12,9,10/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:23nCCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;

Duplicates ChEBI28266

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28266.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28266.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28266.sdf

Formula	C₁₃H₁₀
MW	166.22
InChIKey	NIHNNTQXNPWCJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	3.2578
PSA	0
MR	54.889
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.76306
PM7_Total_Energy_ev	-1731.28678
PM7_Electronic_Energy_ev	-10101.67032
PM7_Dipole_Debye	0.49501
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	200.96
PM7_COSMO_Volue_cubic_ang	208.85
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	2.5622259472621454
OPENEYE_Name	9~{H}-fluorene
SMILES	c1ccc2c(c1)-c3ccccc3C2
Canonical_SMILES	c1ccc2c(c1)Cc1c2cccc1
InChI	1/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
InChI_3D	1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
AuxInfo	1/0/N:3,4,1,2,7,8,5,6,13,11,12,9,10/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:23nCCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;
Duplicates	ChEBI28266
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28266.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28266.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28266.sdf