CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38833 (12500)

Formula C₁₀H₂₁NO

MW 171.28

InChIKey TUTWLYPCGCUWQI-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.3127

PSA 43.09

MR 53.0914

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.20117

PM7_Total_Energy_ev -1994.9764

PM7_Electronic_Energy_ev -11318.52383

PM7_Dipole_Debye 3.98787

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.36

PM7_LUMO_Energy_ev 1.383

PM7_COSMO_Area_square_ang 254.07

PM7_COSMO_Volue_cubic_ang 252.01

PM7_Electron_Affinity_ev -1.383

PM7_Ionization_Energy_ev 10.36

PM7_Energy_Gap_ev 11.743

PM7_Global_Hardness_ev 5.8715

PM7_Global_Softness_ev 0.17031422975389593

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -1.467875

PM7_Electrophilicity_ev 1.7156290768968747

OPENEYE_Name decanamide

SMILES C(=O)(CCCCCCCCC)N

Canonical_SMILES CCCCCCCCCC(=O)N

InChI 1/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)/f/h11H2

InChI_3D 1S/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)

AuxInfo 1/1/N:2,4,6,8,10,9,7,5,3,1,11,12/F:m/rA:33nCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.25,1.299,0;-1,.866,0;

Duplicates ChEBI38833

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38833.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38833.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38833.sdf

Formula	C₁₀H₂₁NO
MW	171.28
InChIKey	TUTWLYPCGCUWQI-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.3127
PSA	43.09
MR	53.0914
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.20117
PM7_Total_Energy_ev	-1994.9764
PM7_Electronic_Energy_ev	-11318.52383
PM7_Dipole_Debye	3.98787
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.36
PM7_LUMO_Energy_ev	1.383
PM7_COSMO_Area_square_ang	254.07
PM7_COSMO_Volue_cubic_ang	252.01
PM7_Electron_Affinity_ev	-1.383
PM7_Ionization_Energy_ev	10.36
PM7_Energy_Gap_ev	11.743
PM7_Global_Hardness_ev	5.8715
PM7_Global_Softness_ev	0.17031422975389593
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-1.467875
PM7_Electrophilicity_ev	1.7156290768968747
OPENEYE_Name	decanamide
SMILES	C(=O)(CCCCCCCCC)N
Canonical_SMILES	CCCCCCCCCC(=O)N
InChI	1/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)/f/h11H2
InChI_3D	1S/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)
AuxInfo	1/1/N:2,4,6,8,10,9,7,5,3,1,11,12/F:m/rA:33nCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.25,1.299,0;-1,.866,0;
Duplicates	ChEBI38833
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38833.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38833.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38833.sdf