CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194108_t0 (107430)

Formula C₁₆H₂₆N₄O₃

MW 322.41

InChIKey OWRVBXRUAASKRV-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 1.46716

PSA 126.01

MR 87.8032

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.08511

PM7_Total_Energy_ev -3946.29031

PM7_Electronic_Energy_ev -31700.05503

PM7_Dipole_Debye 5.92566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev 1.145

PM7_COSMO_Area_square_ang 338.33

PM7_COSMO_Volue_cubic_ang 457.39

PM7_Electron_Affinity_ev -1.145

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 10.69

PM7_Global_Hardness_ev 5.345

PM7_Global_Softness_ev 0.18709073900841908

PM7_Chemical_Potential_ev -4.2

PM7_Electronigativity_ev 4.2

PM7_Back_Donation_Energy_ev -1.33625

PM7_Electrophilicity_ev 1.6501403180542562

OPENEYE_Name (3~{R})-~{N}-[(5~{S})-6-hydroxy-5-[[(3~{R})-3-isocyanobutanoyl]amino]hexyl]-3-isocyano-butanamide

SMILES [C-]#[N+]C(C)CC(=O)NCCCCC(CO)NC(=O)CC(C)[N+]#[C-]

Canonical_SMILES OC[C@@H](NC(=O)C[C@H]([N]#C)C)CCCCNC(=O)C[C@H]([N]#C)C

InChI 1/C16H26N4O3/c1-12(17-3)9-15(22)19-8-6-5-7-14(11-21)20-16(23)10-13(2)18-4/h12-14,21H,5-11H2,1-2H3,(H,19,22)(H,20,23)/f/h19-20H

InChI_3D 1S/C16H28N4O3/c1-12(17-3)9-15(22)19-8-6-5-7-14(11-21)20-16(23)10-13(2)18-4/h3-4,12-14,21H,5-11H2,1-2H3,(H,19,22)(H,20,23)/t12-,13-,14+/m1/s1

AuxInfo 1/1/N:5,6,1,2,9,10,11,12,7,8,13,14,15,16,3,4,17,18,19,20,23,21,22/F:m/CRV:3-1,4-1,17+1,18+1/rA:49cC-C-CCCCCCCCCCCCCCN+N+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;;s9;s9;s10;;s5s7;s6s8;s11s13;t1s14;t2s15;s3s12;s4s16;d3;d4;s13;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s20;s23;/rC:;3.2679,10,0;2,2,0;1.2679,8,0;2,-1,0;1.2679,11,0;2,1,0;1.2679,9,0;1.134,5.5,0;1.134,4.5,0;1.134,6.5,0;1.134,3.5,0;3.134,6.5,0;2,0,0;1.2679,10,0;2.134,6.5,0;1,0,0;2.2679,10,0;1.134,2.5,0;2.134,7.5,0;2.866,2.5,0;.4019,7.5,0;4.134,6.5,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;.7679,11,0;1.7679,11,0;1.2679,11.5,0;2.5,1,0;1.5,1,0;.7679,9,0;1.7679,9,0;.634,5.5,0;1.634,5.5,0;1.634,4.5,0;.634,4.5,0;1.134,7,0;.634,6.5,0;1.634,3.5,0;.634,3.5,0;3.134,7,0;3.134,6,0;2.5,0,0;.7679,10,0;2.134,6,0;.701,2.25,0;2.567,7.75,0;4.384,6.933,0;

Duplicates ChEBI194108_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194108_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194108_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194108_t0.sdf

Formula	C₁₆H₂₆N₄O₃
MW	322.41
InChIKey	OWRVBXRUAASKRV-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	1.46716
PSA	126.01
MR	87.8032
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.08511
PM7_Total_Energy_ev	-3946.29031
PM7_Electronic_Energy_ev	-31700.05503
PM7_Dipole_Debye	5.92566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	1.145
PM7_COSMO_Area_square_ang	338.33
PM7_COSMO_Volue_cubic_ang	457.39
PM7_Electron_Affinity_ev	-1.145
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	10.69
PM7_Global_Hardness_ev	5.345
PM7_Global_Softness_ev	0.18709073900841908
PM7_Chemical_Potential_ev	-4.2
PM7_Electronigativity_ev	4.2
PM7_Back_Donation_Energy_ev	-1.33625
PM7_Electrophilicity_ev	1.6501403180542562
OPENEYE_Name	(3~{R})-~{N}-[(5~{S})-6-hydroxy-5-[[(3~{R})-3-isocyanobutanoyl]amino]hexyl]-3-isocyano-butanamide
SMILES	[C-]#[N+]C(C)CC(=O)NCCCCC(CO)NC(=O)CC(C)[N+]#[C-]
Canonical_SMILES	OC[C@@H](NC(=O)C[C@H]([N]#C)C)CCCCNC(=O)C[C@H]([N]#C)C
InChI	1/C16H26N4O3/c1-12(17-3)9-15(22)19-8-6-5-7-14(11-21)20-16(23)10-13(2)18-4/h12-14,21H,5-11H2,1-2H3,(H,19,22)(H,20,23)/f/h19-20H
InChI_3D	1S/C16H28N4O3/c1-12(17-3)9-15(22)19-8-6-5-7-14(11-21)20-16(23)10-13(2)18-4/h3-4,12-14,21H,5-11H2,1-2H3,(H,19,22)(H,20,23)/t12-,13-,14+/m1/s1
AuxInfo	1/1/N:5,6,1,2,9,10,11,12,7,8,13,14,15,16,3,4,17,18,19,20,23,21,22/F:m/CRV:3-1,4-1,17+1,18+1/rA:49cC-C-CCCCCCCCCCCCCCN+N+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;;s9;s9;s10;;s5s7;s6s8;s11s13;t1s14;t2s15;s3s12;s4s16;d3;d4;s13;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s20;s23;/rC:;3.2679,10,0;2,2,0;1.2679,8,0;2,-1,0;1.2679,11,0;2,1,0;1.2679,9,0;1.134,5.5,0;1.134,4.5,0;1.134,6.5,0;1.134,3.5,0;3.134,6.5,0;2,0,0;1.2679,10,0;2.134,6.5,0;1,0,0;2.2679,10,0;1.134,2.5,0;2.134,7.5,0;2.866,2.5,0;.4019,7.5,0;4.134,6.5,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;.7679,11,0;1.7679,11,0;1.2679,11.5,0;2.5,1,0;1.5,1,0;.7679,9,0;1.7679,9,0;.634,5.5,0;1.634,5.5,0;1.634,4.5,0;.634,4.5,0;1.134,7,0;.634,6.5,0;1.634,3.5,0;.634,3.5,0;3.134,7,0;3.134,6,0;2.5,0,0;.7679,10,0;2.134,6,0;.701,2.25,0;2.567,7.75,0;4.384,6.933,0;
Duplicates	ChEBI194108_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194108_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194108_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194108_t0.sdf