CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182549_s0 (97607)

Formula C₁₅H₃₁NO₂

MW 257.42

InChIKey MMBILEWCGWTAOV-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 1

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 4.03

logP 3.7952

PSA 49.33

MR 78.3825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.77392

PM7_Total_Energy_ev -3039.90364

PM7_Electronic_Energy_ev -20393.35286

PM7_Dipole_Debye 2.2028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev 1.437

PM7_COSMO_Area_square_ang 362.1

PM7_COSMO_Volue_cubic_ang 374.73

PM7_Electron_Affinity_ev -1.437

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 11.097

PM7_Global_Hardness_ev 5.5485

PM7_Global_Softness_ev 0.18022889069117778

PM7_Chemical_Potential_ev -4.1115

PM7_Electronigativity_ev 4.1115

PM7_Back_Donation_Energy_ev -1.387125

PM7_Electrophilicity_ev 1.5233335360908353

OPENEYE_Name ~{N}-[(2~{S})-2-hydroxypropyl]dodecanamide

SMILES C(=O)(CCCCCCCCCCC)NCC(C)O

Canonical_SMILES CCCCCCCCCCCC(=O)NC[C@@H](O)C

InChI 1/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18)/t14-/m0/s1

AuxInfo 1/1/N:2,3,5,7,9,11,13,12,10,8,6,4,14,15,1,16,18,17/F:m/rA:49cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11s12;;s3s14;s1s14;d1;s15;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;/rC:;-5.5,-9.5263,0;1,3.4641,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;0,1.7321,0;.5,2.5981,0;-.5,.866,0;1,0,0;1.366,2.0981,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;-1,.866,0;1.799,2.3481,0;

Duplicates ChEBI182549_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182549_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182549_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182549_s0.sdf

Formula	C₁₅H₃₁NO₂
MW	257.42
InChIKey	MMBILEWCGWTAOV-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	1
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	4.03
logP	3.7952
PSA	49.33
MR	78.3825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.77392
PM7_Total_Energy_ev	-3039.90364
PM7_Electronic_Energy_ev	-20393.35286
PM7_Dipole_Debye	2.2028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	1.437
PM7_COSMO_Area_square_ang	362.1
PM7_COSMO_Volue_cubic_ang	374.73
PM7_Electron_Affinity_ev	-1.437
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	11.097
PM7_Global_Hardness_ev	5.5485
PM7_Global_Softness_ev	0.18022889069117778
PM7_Chemical_Potential_ev	-4.1115
PM7_Electronigativity_ev	4.1115
PM7_Back_Donation_Energy_ev	-1.387125
PM7_Electrophilicity_ev	1.5233335360908353
OPENEYE_Name	~{N}-[(2~{S})-2-hydroxypropyl]dodecanamide
SMILES	C(=O)(CCCCCCCCCCC)NCC(C)O
Canonical_SMILES	CCCCCCCCCCCC(=O)NC[C@@H](O)C
InChI	1/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18)/t14-/m0/s1
AuxInfo	1/1/N:2,3,5,7,9,11,13,12,10,8,6,4,14,15,1,16,18,17/F:m/rA:49cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11s12;;s3s14;s1s14;d1;s15;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;/rC:;-5.5,-9.5263,0;1,3.4641,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;0,1.7321,0;.5,2.5981,0;-.5,.866,0;1,0,0;1.366,2.0981,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;-1,.866,0;1.799,2.3481,0;
Duplicates	ChEBI182549_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182549_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182549_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182549_s0.sdf