CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11272 (9087)

Formula C₁₈H₃₃NO₃

MW 311.46

InChIKey ICMAWHHKHYZNDA-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 4.388

PSA 55.4

MR 92.4527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.30442

PM7_Total_Energy_ev -3729.93457

PM7_Electronic_Energy_ev -30132.72273

PM7_Dipole_Debye 2.6764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev 0.696

PM7_COSMO_Area_square_ang 374.05

PM7_COSMO_Volue_cubic_ang 456.34

PM7_Electron_Affinity_ev -0.696

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 10.532

PM7_Global_Hardness_ev 5.266

PM7_Global_Softness_ev 0.189897455374098

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -1.3165

PM7_Electrophilicity_ev 1.9829946828712495

OPENEYE_Name methyl (2~{S})-4-methyl-2-(undec-10-enoylamino)pentanoate

SMILES C=CCCCCCCCCC(=O)NC(C(=O)OC)CC(C)C

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

InChI 1/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/t16-/m0/s1

AuxInfo 1/1/N:1,5,6,7,2,8,10,12,14,15,13,11,9,16,18,17,3,4,19,20,21,22/E:(2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2;s3;s8;s9;s10;s11;s12;s13s14;;s4s16;s5s6s16;s3s17;d3;d4;s4s7;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:;1,0,0;5.5,7.7942,0;7.866,8.1603,0;8.866,9.8923,0;8.5,11.2583,0;8.7321,6.6603,0;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;7.5,9.5263,0;7,8.6603,0;8,10.3923,0;6.5,7.7942,0;5,8.6603,0;8.7321,8.6603,0;7.866,7.1603,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.616,9.4593,0;9.116,10.3253,0;9.299,9.6423,0;8.933,11.0083,0;8.067,11.5083,0;8.75,11.6913,0;8.4821,6.2272,0;8.9821,7.0933,0;9.1651,6.4103,0;1.067,1.116,0;1.933,.616,0;5.433,6.6782,0;4.567,7.1782,0;1.567,1.9821,0;2.433,1.4821,0;4.933,5.8122,0;4.067,6.3122,0;2.067,2.8481,0;2.933,2.3481,0;4.433,4.9462,0;3.567,5.4462,0;2.567,3.7141,0;3.433,3.2141,0;3.933,4.0801,0;3.067,4.5801,0;7.933,9.2763,0;7.067,9.7763,0;6.567,8.9103,0;7.567,10.6423,0;6.75,7.3612,0;

Duplicates DB11272

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11272.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11272.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11272.sdf

Formula	C₁₈H₃₃NO₃
MW	311.46
InChIKey	ICMAWHHKHYZNDA-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	4.388
PSA	55.4
MR	92.4527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.30442
PM7_Total_Energy_ev	-3729.93457
PM7_Electronic_Energy_ev	-30132.72273
PM7_Dipole_Debye	2.6764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	0.696
PM7_COSMO_Area_square_ang	374.05
PM7_COSMO_Volue_cubic_ang	456.34
PM7_Electron_Affinity_ev	-0.696
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	10.532
PM7_Global_Hardness_ev	5.266
PM7_Global_Softness_ev	0.189897455374098
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-1.3165
PM7_Electrophilicity_ev	1.9829946828712495
OPENEYE_Name	methyl (2~{S})-4-methyl-2-(undec-10-enoylamino)pentanoate
SMILES	C=CCCCCCCCCC(=O)NC(C(=O)OC)CC(C)C
Canonical_SMILES	C=CCCCCCCCCC(=O)N[C@H](C(=O)OC)CC(C)C
InChI	1/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/t16-/m0/s1
AuxInfo	1/1/N:1,5,6,7,2,8,10,12,14,15,13,11,9,16,18,17,3,4,19,20,21,22/E:(2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2;s3;s8;s9;s10;s11;s12;s13s14;;s4s16;s5s6s16;s3s17;d3;d4;s4s7;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:;1,0,0;5.5,7.7942,0;7.866,8.1603,0;8.866,9.8923,0;8.5,11.2583,0;8.7321,6.6603,0;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;7.5,9.5263,0;7,8.6603,0;8,10.3923,0;6.5,7.7942,0;5,8.6603,0;8.7321,8.6603,0;7.866,7.1603,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.616,9.4593,0;9.116,10.3253,0;9.299,9.6423,0;8.933,11.0083,0;8.067,11.5083,0;8.75,11.6913,0;8.4821,6.2272,0;8.9821,7.0933,0;9.1651,6.4103,0;1.067,1.116,0;1.933,.616,0;5.433,6.6782,0;4.567,7.1782,0;1.567,1.9821,0;2.433,1.4821,0;4.933,5.8122,0;4.067,6.3122,0;2.067,2.8481,0;2.933,2.3481,0;4.433,4.9462,0;3.567,5.4462,0;2.567,3.7141,0;3.433,3.2141,0;3.933,4.0801,0;3.067,4.5801,0;7.933,9.2763,0;7.067,9.7763,0;6.567,8.9103,0;7.567,10.6423,0;6.75,7.3612,0;
Duplicates	DB11272
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11272.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11272.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11272.sdf