CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34481 (10994)

Formula C₁₅H₁₃NO₂

MW 239.27

InChIKey RAYOKTUAMJNEFH-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.9948

PSA 49.33

MR 71.2247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.55619

PM7_Total_Energy_ev -2795.04062

PM7_Electronic_Energy_ev -17588.07126

PM7_Dipole_Debye 4.44281

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 267.03

PM7_COSMO_Volue_cubic_ang 281.71

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.401

PM7_Electronigativity_ev 4.401

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 2.443704390613172

OPENEYE_Name ~{N}-(7-hydroxy-9~{H}-fluoren-2-yl)acetamide

SMILES c1cc(cc2c1-c3ccc(cc3C2)O)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)Cc1c2ccc(c1)O

InChI 1/C15H13NO2/c1-9(17)16-12-2-4-14-10(7-12)6-11-8-13(18)3-5-15(11)14/h2-5,7-8,18H,6H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H13NO2/c1-9(17)16-12-2-4-14-10(7-12)6-11-8-13(18)3-5-15(11)14/h2-5,7-8,18H,6H2,1H3,(H,16,17)

AuxInfo 1/1/N:15,3,4,1,2,14,5,6,13,9,10,11,12,7,8,16,17,18/F:m/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2s7;s5d7;s6d8;s3d5;s4d6;;s9s10;s13;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s18;/rC:1.2916,-1.175,0;3.631,-1.1862,0;.3065,-.9587,0;4.6229,-.9863,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;;4.9434,-.0258,0;-1.6505,-.5251,0;2.4666,1.122,0;-2.6274,-.3112,0;-.9769,.2139,0;-1.3474,-1.478,0;5.9234,.1734,0;1.4445,-1.651,0;3.4721,-1.6603,0;-.0302,-1.3284,0;4.954,-1.3609,0;.527,1.2188,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;-2.7343,-.7996,0;-2.5204,.1772,0;-3.1158,-.2042,0;-1.1284,.6904,0;6.0821,.6476,0;

Duplicates ChEBI34481

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34481.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34481.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34481.sdf

Formula	C₁₅H₁₃NO₂
MW	239.27
InChIKey	RAYOKTUAMJNEFH-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.9948
PSA	49.33
MR	71.2247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.55619
PM7_Total_Energy_ev	-2795.04062
PM7_Electronic_Energy_ev	-17588.07126
PM7_Dipole_Debye	4.44281
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	267.03
PM7_COSMO_Volue_cubic_ang	281.71
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.401
PM7_Electronigativity_ev	4.401
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	2.443704390613172
OPENEYE_Name	~{N}-(7-hydroxy-9~{H}-fluoren-2-yl)acetamide
SMILES	c1cc(cc2c1-c3ccc(cc3C2)O)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)Cc1c2ccc(c1)O
InChI	1/C15H13NO2/c1-9(17)16-12-2-4-14-10(7-12)6-11-8-13(18)3-5-15(11)14/h2-5,7-8,18H,6H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H13NO2/c1-9(17)16-12-2-4-14-10(7-12)6-11-8-13(18)3-5-15(11)14/h2-5,7-8,18H,6H2,1H3,(H,16,17)
AuxInfo	1/1/N:15,3,4,1,2,14,5,6,13,9,10,11,12,7,8,16,17,18/F:m/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2s7;s5d7;s6d8;s3d5;s4d6;;s9s10;s13;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s18;/rC:1.2916,-1.175,0;3.631,-1.1862,0;.3065,-.9587,0;4.6229,-.9863,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;;4.9434,-.0258,0;-1.6505,-.5251,0;2.4666,1.122,0;-2.6274,-.3112,0;-.9769,.2139,0;-1.3474,-1.478,0;5.9234,.1734,0;1.4445,-1.651,0;3.4721,-1.6603,0;-.0302,-1.3284,0;4.954,-1.3609,0;.527,1.2188,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;-2.7343,-.7996,0;-2.5204,.1772,0;-3.1158,-.2042,0;-1.1284,.6904,0;6.0821,.6476,0;
Duplicates	ChEBI34481
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34481.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34481.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34481.sdf