CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17931 (6722)

Formula C₁₅H₁₃NO₂

MW 239.27

InChIKey SOKUIEGXJHVFDV-UHFFFAOYNA-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.9999

PSA 40.54

MR 70.0255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.9462

PM7_Total_Energy_ev -2793.23139

PM7_Electronic_Energy_ev -17858.86251

PM7_Dipole_Debye 2.81516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 264.44

PM7_COSMO_Volue_cubic_ang 283.58

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.5723696795192788

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

SMILES c1ccc2c(c1)-c3ccc(cc3C2)N(C(=O)C)O

Canonical_SMILES CC(=O)N(c1ccc2c(c1)Cc1c2cccc1)O

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

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

AuxInfo 1/0/N:15,2,1,5,3,6,4,14,7,13,10,11,12,8,9,16,17,18/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4s8;d5s8;s7d9;s6d7;;s10s11;s13;s12s13;d13;s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;s18;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;7.3208,-.4262,0;2.4666,1.122,0;7.0034,-1.3745,0;6.6583,.3228,0;8.3008,-.227,0;6.9758,1.2711,0;-.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;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;7.4775,-1.5332,0;6.8447,-1.8486,0;6.5292,-1.2158,0;6.6445,1.6456,0;

Duplicates ChEBI17931

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17931.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17931.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17931.sdf

Formula	C₁₅H₁₃NO₂
MW	239.27
InChIKey	SOKUIEGXJHVFDV-UHFFFAOYNA-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.9999
PSA	40.54
MR	70.0255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.9462
PM7_Total_Energy_ev	-2793.23139
PM7_Electronic_Energy_ev	-17858.86251
PM7_Dipole_Debye	2.81516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	264.44
PM7_COSMO_Volue_cubic_ang	283.58
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.5723696795192788
OPENEYE_Name	~{N}-(9~{H}-fluoren-2-yl)-~{N}-hydroxy-acetamide
SMILES	c1ccc2c(c1)-c3ccc(cc3C2)N(C(=O)C)O
Canonical_SMILES	CC(=O)N(c1ccc2c(c1)Cc1c2cccc1)O
InChI	1/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3
InChI_3D	1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3
AuxInfo	1/0/N:15,2,1,5,3,6,4,14,7,13,10,11,12,8,9,16,17,18/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4s8;d5s8;s7d9;s6d7;;s10s11;s13;s12s13;d13;s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;s18;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;7.3208,-.4262,0;2.4666,1.122,0;7.0034,-1.3745,0;6.6583,.3228,0;8.3008,-.227,0;6.9758,1.2711,0;-.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;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;7.4775,-1.5332,0;6.8447,-1.8486,0;6.5292,-1.2158,0;6.6445,1.6456,0;
Duplicates	ChEBI17931
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17931.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17931.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17931.sdf