CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34335 (10871)

Formula C₁₅H₁₃NO₂

MW 239.27

InChIKey MNPABTKJCQDDNY-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 -41.80681

PM7_Total_Energy_ev -2794.94955

PM7_Electronic_Energy_ev -17878.43513

PM7_Dipole_Debye 3.37053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 265.08

PM7_COSMO_Volue_cubic_ang 282.26

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.516

PM7_Electronigativity_ev 4.516

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 2.6281257731958765

OPENEYE_Name ~{N}-(3-hydroxy-9~{H}-fluoren-2-yl)acetamide

SMILES c1ccc2c(c1)-c3cc(c(cc3C2)NC(=O)C)O

Canonical_SMILES CC(=O)Nc1cc2Cc3c(c2cc1O)cccc3

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

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

AuxInfo 1/1/N:15,2,1,4,3,14,6,5,13,9,10,7,8,11,12,16,17,18/F:m/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s6;s5d11;;s9s10;s13;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s18;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;3.631,-1.1862,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;4.6229,-.9863,0;6.2408,1.1217,0;2.4666,1.122,0;7.2208,1.3209,0;5.9234,.1734,0;5.5783,1.8708,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.4721,-1.6603,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;7.3204,.831,0;7.1211,1.8109,0;7.7107,1.4205,0;6.2546,-.2011,0;5.7752,-1.6362,0;

Duplicates ChEBI34335

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34335.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34335.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34335.sdf

Formula	C₁₅H₁₃NO₂
MW	239.27
InChIKey	MNPABTKJCQDDNY-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	-41.80681
PM7_Total_Energy_ev	-2794.94955
PM7_Electronic_Energy_ev	-17878.43513
PM7_Dipole_Debye	3.37053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	265.08
PM7_COSMO_Volue_cubic_ang	282.26
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.516
PM7_Electronigativity_ev	4.516
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	2.6281257731958765
OPENEYE_Name	~{N}-(3-hydroxy-9~{H}-fluoren-2-yl)acetamide
SMILES	c1ccc2c(c1)-c3cc(c(cc3C2)NC(=O)C)O
Canonical_SMILES	CC(=O)Nc1cc2Cc3c(c2cc1O)cccc3
InChI	1/C15H13NO2/c1-9(17)16-14-7-11-6-10-4-2-3-5-12(10)13(11)8-15(14)18/h2-5,7-8,18H,6H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H13NO2/c1-9(17)16-14-7-11-6-10-4-2-3-5-12(10)13(11)8-15(14)18/h2-5,7-8,18H,6H2,1H3,(H,16,17)
AuxInfo	1/1/N:15,2,1,4,3,14,6,5,13,9,10,7,8,11,12,16,17,18/F:m/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s6;s5d11;;s9s10;s13;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s18;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;3.631,-1.1862,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;4.6229,-.9863,0;6.2408,1.1217,0;2.4666,1.122,0;7.2208,1.3209,0;5.9234,.1734,0;5.5783,1.8708,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.4721,-1.6603,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;7.3204,.831,0;7.1211,1.8109,0;7.7107,1.4205,0;6.2546,-.2011,0;5.7752,-1.6362,0;
Duplicates	ChEBI34335
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34335.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34335.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34335.sdf