CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21887_s0_p7 (7375)

Formula C₁₄H₂₆N₂O₃S₂

MW 334.49

InChIKey COTIXRRJLCSLLS-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 48

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.073

PSA 144.64

MR 91.2186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.78099

PM7_Total_Energy_ev -3683.29717

PM7_Electronic_Energy_ev -28437.28252

PM7_Dipole_Debye 14.15324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.812

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 342.39

PM7_COSMO_Volue_cubic_ang 426.96

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 7.812

PM7_Energy_Gap_ev 7.221

PM7_Global_Hardness_ev 3.6105

PM7_Global_Softness_ev 0.27696994876055947

PM7_Chemical_Potential_ev -4.2015

PM7_Electronigativity_ev 4.2015

PM7_Back_Donation_Energy_ev -0.902625

PM7_Electrophilicity_ev 2.4446201703365187

OPENEYE_Name (2~{S})-2-azaniumyl-6-[5-[(3~{S})-dithiolan-3-yl]pentanoylamino]hexanoate

SMILES C(=O)(CCCCC1CCSS1)NCCCCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(CCCC[C@H]1CCSS1)NCCCC[C@@H](C(=O)O)[NH3+]

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/h15-16H

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)/p+1/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:m/E:m/rA:47cCCCCCCCCCCCCCCN+NOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-5.5608,-1.3838,0;-10.5322,-3.7402,0;;1.0015,0,0;-.3065,.9518,0;-4.647,-.9776,0;-1.9056,.241,0;-3.7332,-.5714,0;-2.8194,-.1652,0;-9.1108,-2.0141,0;-8.197,-1.6079,0;-10.0246,-2.4203,0;-7.2832,-1.2017,0;-10.9384,-2.8265,0;-11.8522,-3.2326,0;-6.3695,-.7955,0;-5.6659,-2.3782,0;-9.5378,-3.8454,0;-11.1205,-4.5489,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;-4.4439,-1.4345,0;-4.8501,-.5207,0;-1.7025,-.2159,0;-2.1087,.6979,0;-3.9363,-.1145,0;-3.5301,-1.0283,0;-2.6163,-.6221,0;-3.0225,.2917,0;-9.3139,-1.5572,0;-8.9077,-2.471,0;-7.9939,-2.0648,0;-8.4001,-1.151,0;-10.2277,-1.9634,0;-9.8215,-2.8772,0;-7.0802,-1.6586,0;-7.4863,-.7448,0;-11.1415,-2.3696,0;-12.0553,-2.7757,0;-11.6491,-3.6895,0;-6.3169,-.2983,0;-12.3091,-3.4357,0;

Duplicates ChEBI21887_s0_p7;ChEBI175262_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21887_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21887_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21887_s0_p7.sdf

Formula	C₁₄H₂₆N₂O₃S₂
MW	334.49
InChIKey	COTIXRRJLCSLLS-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	48
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.073
PSA	144.64
MR	91.2186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.78099
PM7_Total_Energy_ev	-3683.29717
PM7_Electronic_Energy_ev	-28437.28252
PM7_Dipole_Debye	14.15324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.812
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	342.39
PM7_COSMO_Volue_cubic_ang	426.96
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	7.812
PM7_Energy_Gap_ev	7.221
PM7_Global_Hardness_ev	3.6105
PM7_Global_Softness_ev	0.27696994876055947
PM7_Chemical_Potential_ev	-4.2015
PM7_Electronigativity_ev	4.2015
PM7_Back_Donation_Energy_ev	-0.902625
PM7_Electrophilicity_ev	2.4446201703365187
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[5-[(3~{S})-dithiolan-3-yl]pentanoylamino]hexanoate
SMILES	C(=O)(CCCCC1CCSS1)NCCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(CCCC[C@H]1CCSS1)NCCCC[C@@H](C(=O)O)[NH3+]
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/h15-16H
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)/p+1/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:m/E:m/rA:47cCCCCCCCCCCCCCCN+NOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-5.5608,-1.3838,0;-10.5322,-3.7402,0;;1.0015,0,0;-.3065,.9518,0;-4.647,-.9776,0;-1.9056,.241,0;-3.7332,-.5714,0;-2.8194,-.1652,0;-9.1108,-2.0141,0;-8.197,-1.6079,0;-10.0246,-2.4203,0;-7.2832,-1.2017,0;-10.9384,-2.8265,0;-11.8522,-3.2326,0;-6.3695,-.7955,0;-5.6659,-2.3782,0;-9.5378,-3.8454,0;-11.1205,-4.5489,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;-4.4439,-1.4345,0;-4.8501,-.5207,0;-1.7025,-.2159,0;-2.1087,.6979,0;-3.9363,-.1145,0;-3.5301,-1.0283,0;-2.6163,-.6221,0;-3.0225,.2917,0;-9.3139,-1.5572,0;-8.9077,-2.471,0;-7.9939,-2.0648,0;-8.4001,-1.151,0;-10.2277,-1.9634,0;-9.8215,-2.8772,0;-7.0802,-1.6586,0;-7.4863,-.7448,0;-11.1415,-2.3696,0;-12.0553,-2.7757,0;-11.6491,-3.6895,0;-6.3169,-.2983,0;-12.3091,-3.4357,0;
Duplicates	ChEBI21887_s0_p7;ChEBI175262_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21887_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21887_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21887_s0_p7.sdf