CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31585 (9580)

Formula C₁₃H₁₉NO₂

MW 221.3

InChIKey CKSJXOVLXUMMFF-YGPBECBDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.4449

PSA 52.32

MR 65.0639

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.16103

PM7_Total_Energy_ev -2630.64996

PM7_Electronic_Energy_ev -16503.44519

PM7_Dipole_Debye 6.04718

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 279.39

PM7_COSMO_Volue_cubic_ang 291.28

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 9.042

PM7_Global_Hardness_ev 4.521

PM7_Global_Softness_ev 0.22119000221190002

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.13025

PM7_Electrophilicity_ev 2.6597230701172307

OPENEYE_Name 2-hexoxybenzamide

SMILES c1ccc(c(c1)C(=O)N)OCCCCCC

Canonical_SMILES CCCCCCOc1ccccc1C(=O)N

InChI 1/C13H19NO2/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,15)/f/h14H2

InChI_3D 1S/C13H19NO2/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,15)

AuxInfo 1/1/N:8,9,10,11,1,2,12,3,4,13,5,6,7,14,15,16/F:m/rA:35nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s9;s10;s11;s12;s7;d7;s6s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-5.6292,6.2604,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;1.3057,3.2514,0;2.1717,3.2489,0;

Duplicates ChEBI31585

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31585.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31585.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31585.sdf

Formula	C₁₃H₁₉NO₂
MW	221.3
InChIKey	CKSJXOVLXUMMFF-YGPBECBDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.4449
PSA	52.32
MR	65.0639
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.16103
PM7_Total_Energy_ev	-2630.64996
PM7_Electronic_Energy_ev	-16503.44519
PM7_Dipole_Debye	6.04718
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	279.39
PM7_COSMO_Volue_cubic_ang	291.28
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	9.042
PM7_Global_Hardness_ev	4.521
PM7_Global_Softness_ev	0.22119000221190002
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.13025
PM7_Electrophilicity_ev	2.6597230701172307
OPENEYE_Name	2-hexoxybenzamide
SMILES	c1ccc(c(c1)C(=O)N)OCCCCCC
Canonical_SMILES	CCCCCCOc1ccccc1C(=O)N
InChI	1/C13H19NO2/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,15)/f/h14H2
InChI_3D	1S/C13H19NO2/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,15)
AuxInfo	1/1/N:8,9,10,11,1,2,12,3,4,13,5,6,7,14,15,16/F:m/rA:35nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s9;s10;s11;s12;s7;d7;s6s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-5.6292,6.2604,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;1.3057,3.2514,0;2.1717,3.2489,0;
Duplicates	ChEBI31585
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31585.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31585.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31585.sdf