CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183282_s0 (98106)

Formula C₁₇H₃₃NO₄

MW 315.45

InChIKey GLRQVRFJQPBNTR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 4.1471

PSA 55.84

MR 89.688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.14517

PM7_Total_Energy_ev -3902.4975

PM7_Electronic_Energy_ev -32412.43381

PM7_Dipole_Debye 3.89704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev 0.687

PM7_COSMO_Area_square_ang 352.16

PM7_COSMO_Volue_cubic_ang 450.68

PM7_Electron_Affinity_ev -0.687

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 10.091

PM7_Global_Hardness_ev 5.0455

PM7_Global_Softness_ev 0.19819641264493112

PM7_Chemical_Potential_ev -4.3585

PM7_Electronigativity_ev 4.3585

PM7_Back_Donation_Energy_ev -1.261375

PM7_Electrophilicity_ev 1.8825212813398078

OPENEYE_Name undecyl (2~{S})-2-[methoxycarbonyl(methyl)amino]propanoate

SMILES C(=O)(C(C)N(C(=O)OC)C)OCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCOC(=O)[C@@H](N(C(=O)OC)C)C

InChI 1/C17H33NO4/c1-5-6-7-8-9-10-11-12-13-14-22-16(19)15(2)18(3)17(20)21-4/h15H,5-14H2,1-4H3

InChI_3D 1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-13-14-22-16(19)15(2)18(3)17(20)21-4/h15H,5-14H2,1-4H3/t15-/m0/s1

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,2,18,19,20,22,21/rA:55cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s4;s2s5s17;d1;d2;s1s16;s2s6;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-2.2321,-.866,0;5,10.3923,0;.366,-1.366,0;-1.366,.634,0;-3.0981,.634,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-2.2321,-1.866,0;-.5,.866,0;-3.0981,-.366,0;5.433,10.1423,0;4.567,10.6423,0;5.25,10.8253,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.866,.634,0;-.866,.634,0;-1.366,1.134,0;-3.5981,.634,0;-2.5981,.634,0;-3.0981,1.134,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;

Duplicates ChEBI183282_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183282_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183282_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183282_s0.sdf

Formula	C₁₇H₃₃NO₄
MW	315.45
InChIKey	GLRQVRFJQPBNTR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	4.1471
PSA	55.84
MR	89.688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.14517
PM7_Total_Energy_ev	-3902.4975
PM7_Electronic_Energy_ev	-32412.43381
PM7_Dipole_Debye	3.89704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	0.687
PM7_COSMO_Area_square_ang	352.16
PM7_COSMO_Volue_cubic_ang	450.68
PM7_Electron_Affinity_ev	-0.687
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	10.091
PM7_Global_Hardness_ev	5.0455
PM7_Global_Softness_ev	0.19819641264493112
PM7_Chemical_Potential_ev	-4.3585
PM7_Electronigativity_ev	4.3585
PM7_Back_Donation_Energy_ev	-1.261375
PM7_Electrophilicity_ev	1.8825212813398078
OPENEYE_Name	undecyl (2~{S})-2-[methoxycarbonyl(methyl)amino]propanoate
SMILES	C(=O)(C(C)N(C(=O)OC)C)OCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCOC(=O)[C@@H](N(C(=O)OC)C)C
InChI	1/C17H33NO4/c1-5-6-7-8-9-10-11-12-13-14-22-16(19)15(2)18(3)17(20)21-4/h15H,5-14H2,1-4H3
InChI_3D	1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-13-14-22-16(19)15(2)18(3)17(20)21-4/h15H,5-14H2,1-4H3/t15-/m0/s1
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,2,18,19,20,22,21/rA:55cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s4;s2s5s17;d1;d2;s1s16;s2s6;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-2.2321,-.866,0;5,10.3923,0;.366,-1.366,0;-1.366,.634,0;-3.0981,.634,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-2.2321,-1.866,0;-.5,.866,0;-3.0981,-.366,0;5.433,10.1423,0;4.567,10.6423,0;5.25,10.8253,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.866,.634,0;-.866,.634,0;-1.366,1.134,0;-3.5981,.634,0;-2.5981,.634,0;-3.0981,1.134,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;
Duplicates	ChEBI183282_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183282_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183282_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183282_s0.sdf