CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16904 (5990)

Formula C₁₃H₁₀O

MW 182.22

InChIKey AFMVESZOYKHDBJ-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 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.7487

PSA 20.23

MR 56.0508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.5149

PM7_Total_Energy_ev -2026.39305

PM7_Electronic_Energy_ev -11916.83355

PM7_Dipole_Debye 1.78014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 208.8

PM7_COSMO_Volue_cubic_ang 220.53

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 2.8414185796269726

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

SMILES c1ccc2c(c1)-c3ccccc3C2O

Canonical_SMILES OC1c2ccccc2c2c1cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24nCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/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;1.796,1.8638,0;-.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;2.8009,1.4938,0;1.9496,2.3397,0;

Duplicates ChEBI16904

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16904.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16904.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16904.sdf

Formula	C₁₃H₁₀O
MW	182.22
InChIKey	AFMVESZOYKHDBJ-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	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.7487
PSA	20.23
MR	56.0508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.5149
PM7_Total_Energy_ev	-2026.39305
PM7_Electronic_Energy_ev	-11916.83355
PM7_Dipole_Debye	1.78014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	208.8
PM7_COSMO_Volue_cubic_ang	220.53
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	2.8414185796269726
OPENEYE_Name	9~{H}-fluoren-9-ol
SMILES	c1ccc2c(c1)-c3ccccc3C2O
Canonical_SMILES	OC1c2ccccc2c2c1cccc2
InChI	1/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H
InChI_3D	1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24nCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/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;1.796,1.8638,0;-.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;2.8009,1.4938,0;1.9496,2.3397,0;
Duplicates	ChEBI16904
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16904.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16904.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16904.sdf