CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182538 (97599)

Formula C₁₄H₂₉NO₂

MW 243.39

InChIKey YASDXQQLKVMDLE-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.4051

PSA 49.33

MR 73.6135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.23752

PM7_Total_Energy_ev -2890.07903

PM7_Electronic_Energy_ev -19263.1382

PM7_Dipole_Debye 5.37016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev 1.484

PM7_COSMO_Area_square_ang 336.03

PM7_COSMO_Volue_cubic_ang 354.81

PM7_Electron_Affinity_ev -1.484

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 11.133

PM7_Global_Hardness_ev 5.5665

PM7_Global_Softness_ev 0.17964609718853858

PM7_Chemical_Potential_ev -4.0825

PM7_Electronigativity_ev 4.0825

PM7_Back_Donation_Energy_ev -1.391625

PM7_Electrophilicity_ev 1.497063347705021

OPENEYE_Name ~{N}-(10-hydroxy-10-methyl-undecyl)acetamide

SMILES C(=O)(C)NCCCCCCCCCC(C)(C)O

Canonical_SMILES CC(=O)NCCCCCCCCCC(O)(C)C

InChI 1/C14H29NO2/c1-13(16)15-12-10-8-6-4-5-7-9-11-14(2,3)17/h17H,4-12H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H29NO2/c1-13(16)15-12-10-8-6-4-5-7-9-11-14(2,3)17/h17H,4-12H2,1-3H3,(H,15,16)

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,1,14,15,16,17/E:(2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8;s9;s10;s11;s3s4s12;s1s13;d1;s14;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;/rC:;-.5,-.866,0;-10.5,1.866,0;-11.5,.866,0;-5.5,.866,0;-6.5,.866,0;-4.5,.866,0;-7.5,.866,0;-3.5,.866,0;-8.5,.866,0;-2.5,.866,0;-9.5,.866,0;-1.5,.866,0;-10.5,.866,0;-.5,.866,0;1,0,0;-10.5,-.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-10,1.866,0;-11,1.866,0;-10.5,2.366,0;-11.5,1.366,0;-11.5,.366,0;-12,.866,0;-5.5,.366,0;-5.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-9.5,1.366,0;-9.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.25,1.299,0;-10.933,-.384,0;

Duplicates ChEBI182538

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182538.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182538.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182538.sdf

Formula	C₁₄H₂₉NO₂
MW	243.39
InChIKey	YASDXQQLKVMDLE-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.4051
PSA	49.33
MR	73.6135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.23752
PM7_Total_Energy_ev	-2890.07903
PM7_Electronic_Energy_ev	-19263.1382
PM7_Dipole_Debye	5.37016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	1.484
PM7_COSMO_Area_square_ang	336.03
PM7_COSMO_Volue_cubic_ang	354.81
PM7_Electron_Affinity_ev	-1.484
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	11.133
PM7_Global_Hardness_ev	5.5665
PM7_Global_Softness_ev	0.17964609718853858
PM7_Chemical_Potential_ev	-4.0825
PM7_Electronigativity_ev	4.0825
PM7_Back_Donation_Energy_ev	-1.391625
PM7_Electrophilicity_ev	1.497063347705021
OPENEYE_Name	~{N}-(10-hydroxy-10-methyl-undecyl)acetamide
SMILES	C(=O)(C)NCCCCCCCCCC(C)(C)O
Canonical_SMILES	CC(=O)NCCCCCCCCCC(O)(C)C
InChI	1/C14H29NO2/c1-13(16)15-12-10-8-6-4-5-7-9-11-14(2,3)17/h17H,4-12H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H29NO2/c1-13(16)15-12-10-8-6-4-5-7-9-11-14(2,3)17/h17H,4-12H2,1-3H3,(H,15,16)
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,1,14,15,16,17/E:(2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8;s9;s10;s11;s3s4s12;s1s13;d1;s14;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;/rC:;-.5,-.866,0;-10.5,1.866,0;-11.5,.866,0;-5.5,.866,0;-6.5,.866,0;-4.5,.866,0;-7.5,.866,0;-3.5,.866,0;-8.5,.866,0;-2.5,.866,0;-9.5,.866,0;-1.5,.866,0;-10.5,.866,0;-.5,.866,0;1,0,0;-10.5,-.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-10,1.866,0;-11,1.866,0;-10.5,2.366,0;-11.5,1.366,0;-11.5,.366,0;-12,.866,0;-5.5,.366,0;-5.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-9.5,1.366,0;-9.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.25,1.299,0;-10.933,-.384,0;
Duplicates	ChEBI182538
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182538.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182538.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182538.sdf