CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34090 (10662)

Formula C₁₅H₁₃NO₂

MW 239.27

InChIKey IQPIBKBOFOVHBP-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 -40.67697

PM7_Total_Energy_ev -2794.89795

PM7_Electronic_Energy_ev -17927.97476

PM7_Dipole_Debye 4.37214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 263.83

PM7_COSMO_Volue_cubic_ang 281.26

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 2.6427803514376995

OPENEYE_Name ~{N}-(1-hydroxy-9~{H}-fluoren-2-yl)acetamide

SMILES c1ccc2c(c1)-c3ccc(c(c3C2)O)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1O)Cc1c2cccc1

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

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

AuxInfo 1/1/N:15,2,1,5,3,4,6,14,13,9,7,8,10,11,12,16,17,18/F:m/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4s7;d5s7;d8;s6;s10d11;;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;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;4.2719,.7349,0;6.5859,-.5756,0;2.4666,1.122,0;7.5658,-.3764,0;5.9234,.1734,0;6.2684,-1.5239,0;4.5871,1.6839,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;2.1313,1.4929,0;2.8009,1.4938,0;7.6654,-.8664,0;7.4662,.1136,0;8.0558,-.2768,0;6.0821,.6476,0;4.2549,2.0577,0;

Duplicates ChEBI34090

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34090.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34090.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34090.sdf

Formula	C₁₅H₁₃NO₂
MW	239.27
InChIKey	IQPIBKBOFOVHBP-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	-40.67697
PM7_Total_Energy_ev	-2794.89795
PM7_Electronic_Energy_ev	-17927.97476
PM7_Dipole_Debye	4.37214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	263.83
PM7_COSMO_Volue_cubic_ang	281.26
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	2.6427803514376995
OPENEYE_Name	~{N}-(1-hydroxy-9~{H}-fluoren-2-yl)acetamide
SMILES	c1ccc2c(c1)-c3ccc(c(c3C2)O)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1O)Cc1c2cccc1
InChI	1/C15H13NO2/c1-9(17)16-14-7-6-12-11-5-3-2-4-10(11)8-13(12)15(14)18/h2-7,18H,8H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H13NO2/c1-9(17)16-14-7-6-12-11-5-3-2-4-10(11)8-13(12)15(14)18/h2-7,18H,8H2,1H3,(H,16,17)
AuxInfo	1/1/N:15,2,1,5,3,4,6,14,13,9,7,8,10,11,12,16,17,18/F:m/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4s7;d5s7;d8;s6;s10d11;;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;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;4.2719,.7349,0;6.5859,-.5756,0;2.4666,1.122,0;7.5658,-.3764,0;5.9234,.1734,0;6.2684,-1.5239,0;4.5871,1.6839,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;2.1313,1.4929,0;2.8009,1.4938,0;7.6654,-.8664,0;7.4662,.1136,0;8.0558,-.2768,0;6.0821,.6476,0;4.2549,2.0577,0;
Duplicates	ChEBI34090
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34090.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34090.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34090.sdf