CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189568 (103769)

Formula C₁₂H₂₃NO

MW 197.32

InChIKey RCLCFRYUMCUYEA-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 10

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 3.41

logP 3.4301

PSA 29.1

MR 62.3257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.229

PM7_Total_Energy_ev -2266.71758

PM7_Electronic_Energy_ev -13735.12929

PM7_Dipole_Debye 4.33717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev 1.133

PM7_COSMO_Area_square_ang 287.37

PM7_COSMO_Volue_cubic_ang 292.76

PM7_Electron_Affinity_ev -1.133

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 10.781

PM7_Global_Hardness_ev 5.3905

PM7_Global_Softness_ev 0.18551154809386886

PM7_Chemical_Potential_ev -4.2575

PM7_Electronigativity_ev 4.2575

PM7_Back_Donation_Energy_ev -1.347625

PM7_Electrophilicity_ev 1.6813195668305352

OPENEYE_Name ~{N}-methylundec-10-enamide

SMILES C=CCCCCCCCCC(=O)NC

Canonical_SMILES C=CCCCCCCCCC(=O)NC

InChI 1/C12H23NO/c1-3-4-5-6-7-8-9-10-11-12(14)13-2/h3H,1,4-11H2,2H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H23NO/c1-3-4-5-6-7-8-9-10-11-12(14)13-2/h3H,1,4-11H2,2H3,(H,13,14)

AuxInfo 1/1/N:1,4,2,5,7,9,11,12,10,8,6,3,13,14/F:m/rA:37nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s5;s6;s7;s8;s9;s10s11;s3s4;d3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;1,0,0;5.5,7.7942,0;7,8.6603,0;1.5,.866,0;5,6.9282,0;2,1.7321,0;4.5,6.0622,0;2.5,2.5981,0;4,5.1962,0;3,3.4641,0;3.5,4.3301,0;6.5,7.7942,0;5,8.6603,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;7.433,8.4103,0;6.567,8.9103,0;7.25,9.0933,0;1.933,.616,0;1.067,1.116,0;4.567,7.1782,0;5.433,6.6782,0;2.433,1.4821,0;1.567,1.9821,0;4.067,6.3122,0;4.933,5.8122,0;2.933,2.3481,0;2.067,2.8481,0;3.567,5.4462,0;4.433,4.9462,0;3.433,3.2141,0;2.567,3.7141,0;3.067,4.5801,0;3.933,4.0801,0;6.75,7.3612,0;

Duplicates ChEBI189568

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189568.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189568.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189568.sdf

Formula	C₁₂H₂₃NO
MW	197.32
InChIKey	RCLCFRYUMCUYEA-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	10
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	3.41
logP	3.4301
PSA	29.1
MR	62.3257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.229
PM7_Total_Energy_ev	-2266.71758
PM7_Electronic_Energy_ev	-13735.12929
PM7_Dipole_Debye	4.33717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	1.133
PM7_COSMO_Area_square_ang	287.37
PM7_COSMO_Volue_cubic_ang	292.76
PM7_Electron_Affinity_ev	-1.133
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	10.781
PM7_Global_Hardness_ev	5.3905
PM7_Global_Softness_ev	0.18551154809386886
PM7_Chemical_Potential_ev	-4.2575
PM7_Electronigativity_ev	4.2575
PM7_Back_Donation_Energy_ev	-1.347625
PM7_Electrophilicity_ev	1.6813195668305352
OPENEYE_Name	~{N}-methylundec-10-enamide
SMILES	C=CCCCCCCCCC(=O)NC
Canonical_SMILES	C=CCCCCCCCCC(=O)NC
InChI	1/C12H23NO/c1-3-4-5-6-7-8-9-10-11-12(14)13-2/h3H,1,4-11H2,2H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H23NO/c1-3-4-5-6-7-8-9-10-11-12(14)13-2/h3H,1,4-11H2,2H3,(H,13,14)
AuxInfo	1/1/N:1,4,2,5,7,9,11,12,10,8,6,3,13,14/F:m/rA:37nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s5;s6;s7;s8;s9;s10s11;s3s4;d3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;1,0,0;5.5,7.7942,0;7,8.6603,0;1.5,.866,0;5,6.9282,0;2,1.7321,0;4.5,6.0622,0;2.5,2.5981,0;4,5.1962,0;3,3.4641,0;3.5,4.3301,0;6.5,7.7942,0;5,8.6603,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;7.433,8.4103,0;6.567,8.9103,0;7.25,9.0933,0;1.933,.616,0;1.067,1.116,0;4.567,7.1782,0;5.433,6.6782,0;2.433,1.4821,0;1.567,1.9821,0;4.067,6.3122,0;4.933,5.8122,0;2.933,2.3481,0;2.067,2.8481,0;3.567,5.4462,0;4.433,4.9462,0;3.433,3.2141,0;2.567,3.7141,0;3.067,4.5801,0;3.933,4.0801,0;6.75,7.3612,0;
Duplicates	ChEBI189568
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189568.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189568.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189568.sdf