CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21887_s0_p0 (7374)

Formula C₁₄H₂₆N₂O₃S₂

MW 334.49

InChIKey COTIXRRJLCSLLS-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 3.4901

PSA 143.02

MR 89.9609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.07179

PM7_Total_Energy_ev -3684.31365

PM7_Electronic_Energy_ev -28752.34854

PM7_Dipole_Debye 2.38662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.152

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 334.17

PM7_COSMO_Volue_cubic_ang 431.5

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 8.152

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 2.8450353982300887

OPENEYE_Name (2~{S})-2-amino-6-[5-[(3~{S})-dithiolan-3-yl]pentanoylamino]hexanoic acid

SMILES C(=O)(CCCCC1CCSS1)NCCCCC(C(=O)O)N

Canonical_SMILES O=C(CCCC[C@H]1CCSS1)NCCCC[C@@H](C(=O)O)N

InChI 1/C14H26N2O3S2/c15-12(14(18)19)6-3-4-9-16-13(17)7-2-1-5-11-8-10-20-21-11/h11-12H,1-10,15H2,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C14H26N2O3S2/c15-12(14(18)19)6-3-4-9-16-13(17)7-2-1-5-11-8-10-20-21-11/h11-12H,1-10,15H2,(H,16,17)(H,18,19)/t11-,12-/m0/s1

AuxInfo 1/1/N:9,8,10,11,7,12,6,3,13,4,5,14,1,2,15,16,17,18,19,20,21/E:(18,19)/F:9,8,10,11,7,12,6,3,13,4,5,14,1,2,15,16,17,19,18,20,21/rA:47cCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s5;s6;s7s8;;s10;s10;s11;s2s12;s14;s1s13;d1;d2;s2;s4;s5s20;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s19;/rC:-3.1886,5.9273,0;2.3088,7.8012,0;;1.0015,0,0;-.3065,.9518,0;-2.6874,5.062,0;-1.1837,2.4661,0;-2.1861,4.1967,0;-1.6849,3.3314,0;.3102,6.7984,0;-.6898,6.7969,0;1.3102,6.7998,0;-1.6898,6.7955,0;2.3102,6.8012,0;3.3102,6.8026,0;-2.6898,6.7941,0;-4.1886,5.9259,0;3.1741,8.3024,0;1.442,8.3,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-3.12,4.8114,0;-2.2547,5.3127,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.7535,4.4473,0;-2.6188,3.9461,0;-2.1175,3.0808,0;-1.2522,3.582,0;.3095,7.2984,0;.3109,6.2984,0;-.6891,6.2969,0;-.6905,7.2969,0;1.3095,7.2998,0;1.3109,6.2998,0;-1.6891,6.2955,0;-1.6905,7.2955,0;2.3109,6.3012,0;3.5596,7.236,0;3.5608,6.37,0;-2.9404,7.2267,0;1.4413,8.8,0;

Duplicates ChEBI21887_s0_p0;ChEBI175262_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21887_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21887_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21887_s0_p0.sdf

Formula	C₁₄H₂₆N₂O₃S₂
MW	334.49
InChIKey	COTIXRRJLCSLLS-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	3.4901
PSA	143.02
MR	89.9609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.07179
PM7_Total_Energy_ev	-3684.31365
PM7_Electronic_Energy_ev	-28752.34854
PM7_Dipole_Debye	2.38662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.152
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	334.17
PM7_COSMO_Volue_cubic_ang	431.5
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	8.152
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	2.8450353982300887
OPENEYE_Name	(2~{S})-2-amino-6-[5-[(3~{S})-dithiolan-3-yl]pentanoylamino]hexanoic acid
SMILES	C(=O)(CCCCC1CCSS1)NCCCCC(C(=O)O)N
Canonical_SMILES	O=C(CCCC[C@H]1CCSS1)NCCCC[C@@H](C(=O)O)N
InChI	1/C14H26N2O3S2/c15-12(14(18)19)6-3-4-9-16-13(17)7-2-1-5-11-8-10-20-21-11/h11-12H,1-10,15H2,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C14H26N2O3S2/c15-12(14(18)19)6-3-4-9-16-13(17)7-2-1-5-11-8-10-20-21-11/h11-12H,1-10,15H2,(H,16,17)(H,18,19)/t11-,12-/m0/s1
AuxInfo	1/1/N:9,8,10,11,7,12,6,3,13,4,5,14,1,2,15,16,17,18,19,20,21/E:(18,19)/F:9,8,10,11,7,12,6,3,13,4,5,14,1,2,15,16,17,19,18,20,21/rA:47cCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s5;s6;s7s8;;s10;s10;s11;s2s12;s14;s1s13;d1;d2;s2;s4;s5s20;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s19;/rC:-3.1886,5.9273,0;2.3088,7.8012,0;;1.0015,0,0;-.3065,.9518,0;-2.6874,5.062,0;-1.1837,2.4661,0;-2.1861,4.1967,0;-1.6849,3.3314,0;.3102,6.7984,0;-.6898,6.7969,0;1.3102,6.7998,0;-1.6898,6.7955,0;2.3102,6.8012,0;3.3102,6.8026,0;-2.6898,6.7941,0;-4.1886,5.9259,0;3.1741,8.3024,0;1.442,8.3,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-3.12,4.8114,0;-2.2547,5.3127,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.7535,4.4473,0;-2.6188,3.9461,0;-2.1175,3.0808,0;-1.2522,3.582,0;.3095,7.2984,0;.3109,6.2984,0;-.6891,6.2969,0;-.6905,7.2969,0;1.3095,7.2998,0;1.3109,6.2998,0;-1.6891,6.2955,0;-1.6905,7.2955,0;2.3109,6.3012,0;3.5596,7.236,0;3.5608,6.37,0;-2.9404,7.2267,0;1.4413,8.8,0;
Duplicates	ChEBI21887_s0_p0;ChEBI175262_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21887_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21887_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21887_s0_p0.sdf