CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34455 (10965)

Formula C₁₅H₁₃NO₂

MW 239.27

InChIKey LAMHNIXDQRUHBE-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 -42.20652

PM7_Total_Energy_ev -2794.9742

PM7_Electronic_Energy_ev -17816.41679

PM7_Dipole_Debye 2.87268

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 264.66

PM7_COSMO_Volue_cubic_ang 281.05

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 2.4312568138801263

OPENEYE_Name ~{N}-(5-hydroxy-9~{H}-fluoren-2-yl)acetamide

SMILES c1cc2c(c(c1)O)-c3ccc(cc3C2)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)Cc1c2c(O)ccc1

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

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

AuxInfo 1/1/N:15,1,3,5,4,2,14,6,13,9,10,11,7,12,8,16,17,18/F:m/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s7;s3d8;s6d7;s4d6;d5s8;;s9s10;s13;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s18;/rC:;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;.3065,-.9587,0;4.2719,.7349,0;2.9631,-.4326,0;1.9631,-.4291,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;1.2916,-1.175,0;6.2408,1.1217,0;2.4666,1.122,0;7.2208,1.3209,0;5.9234,.1734,0;5.5783,1.8708,0;1.5975,-2.1271,0;-.4884,.107,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;-.0302,-1.3284,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;7.1211,1.8109,0;7.3204,.8309,0;7.7107,1.4205,0;6.2546,-.2011,0;2.0862,-2.2326,0;

Duplicates ChEBI34455

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34455.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34455.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34455.sdf

Formula	C₁₅H₁₃NO₂
MW	239.27
InChIKey	LAMHNIXDQRUHBE-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	-42.20652
PM7_Total_Energy_ev	-2794.9742
PM7_Electronic_Energy_ev	-17816.41679
PM7_Dipole_Debye	2.87268
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	264.66
PM7_COSMO_Volue_cubic_ang	281.05
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	2.4312568138801263
OPENEYE_Name	~{N}-(5-hydroxy-9~{H}-fluoren-2-yl)acetamide
SMILES	c1cc2c(c(c1)O)-c3ccc(cc3C2)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)Cc1c2c(O)ccc1
InChI	1/C15H13NO2/c1-9(17)16-12-5-6-13-11(8-12)7-10-3-2-4-14(18)15(10)13/h2-6,8,18H,7H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H13NO2/c1-9(17)16-12-5-6-13-11(8-12)7-10-3-2-4-14(18)15(10)13/h2-6,8,18H,7H2,1H3,(H,16,17)
AuxInfo	1/1/N:15,1,3,5,4,2,14,6,13,9,10,11,7,12,8,16,17,18/F:m/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s7;s3d8;s6d7;s4d6;d5s8;;s9s10;s13;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s18;/rC:;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;.3065,-.9587,0;4.2719,.7349,0;2.9631,-.4326,0;1.9631,-.4291,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;1.2916,-1.175,0;6.2408,1.1217,0;2.4666,1.122,0;7.2208,1.3209,0;5.9234,.1734,0;5.5783,1.8708,0;1.5975,-2.1271,0;-.4884,.107,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;-.0302,-1.3284,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;7.1211,1.8109,0;7.3204,.8309,0;7.7107,1.4205,0;6.2546,-.2011,0;2.0862,-2.2326,0;
Duplicates	ChEBI34455
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34455.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34455.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34455.sdf