CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191149 (105011)

Formula C₁₅H₁₃NO

MW 223.27

InChIKey POECHIXSIXBYKI-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.2892

PSA 29.1

MR 69.2017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.41638

PM7_Total_Energy_ev -2499.53171

PM7_Electronic_Energy_ev -16032.1751

PM7_Dipole_Debye 4.03855

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 255.32

PM7_COSMO_Volue_cubic_ang 271.78

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 2.634851753325272

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

SMILES c1ccc2c(c1)-c3cccc(c3C2)NC(=O)C

Canonical_SMILES CC(=O)Nc1cccc2c1Cc1c2cccc1

InChI 1/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)

AuxInfo 1/1/N:15,2,1,3,6,4,5,7,14,13,10,8,9,11,12,16,17/F:m/rA:30nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5s8;d6s8;d9;d7s11;;s10s11;s13;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;s16;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.9434,-.0258,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.2719,.7349,0;5.5665,1.8855,0;2.4666,1.122,0;5.8817,2.8346,0;4.5871,1.6839,0;6.2308,1.1381,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;5.4334,.0738,0;2.1313,1.4929,0;2.8009,1.4938,0;6.3562,2.677,0;5.4072,2.9921,0;6.0393,3.3091,0;4.2549,2.0577,0;

Duplicates ChEBI191149

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191149.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191149.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191149.sdf

Formula	C₁₅H₁₃NO
MW	223.27
InChIKey	POECHIXSIXBYKI-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.2892
PSA	29.1
MR	69.2017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.41638
PM7_Total_Energy_ev	-2499.53171
PM7_Electronic_Energy_ev	-16032.1751
PM7_Dipole_Debye	4.03855
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	255.32
PM7_COSMO_Volue_cubic_ang	271.78
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	2.634851753325272
OPENEYE_Name	~{N}-(9~{H}-fluoren-1-yl)acetamide
SMILES	c1ccc2c(c1)-c3cccc(c3C2)NC(=O)C
Canonical_SMILES	CC(=O)Nc1cccc2c1Cc1c2cccc1
InChI	1/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)
AuxInfo	1/1/N:15,2,1,3,6,4,5,7,14,13,10,8,9,11,12,16,17/F:m/rA:30nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5s8;d6s8;d9;d7s11;;s10s11;s13;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;s16;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.9434,-.0258,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.2719,.7349,0;5.5665,1.8855,0;2.4666,1.122,0;5.8817,2.8346,0;4.5871,1.6839,0;6.2308,1.1381,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;5.4334,.0738,0;2.1313,1.4929,0;2.8009,1.4938,0;6.3562,2.677,0;5.4072,2.9921,0;6.0393,3.3091,0;4.2549,2.0577,0;
Duplicates	ChEBI191149
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191149.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191149.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191149.sdf