CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183494_s0 (98311)

Formula C₁₀H₁₆N₂O₄S

MW 260.31

InChIKey ARRQGRAGXDWSOC-YMKVGHJJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP 0.3088

PSA 120.8

MR 67.3512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.91624

PM7_Total_Energy_ev -3176.29787

PM7_Electronic_Energy_ev -20919.22665

PM7_Dipole_Debye 4.49744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.268

PM7_COSMO_Area_square_ang 256.47

PM7_COSMO_Volue_cubic_ang 296.4

PM7_Electron_Affinity_ev 0.268

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.4258535705978135

OPENEYE_Name 2-[2-oxo-2-[[(3~{R})-2-oxoazepan-3-yl]amino]ethyl]sulfanylacetic acid

SMILES C1(=O)C(CCCCN1)NC(=O)CSCC(=O)O

Canonical_SMILES O=C(N[C@@H]1CCCCNC1=O)CSCC(=O)O

InChI 1/C10H16N2O4S/c13-8(5-17-6-9(14)15)12-7-3-1-2-4-11-10(7)16/h7H,1-6H2,(H,11,16)(H,12,13)(H,14,15)/f/h11-12,14H

InChI_3D 1S/C10H16N2O4S/c13-8(5-17-6-9(14)15)12-7-3-1-2-4-11-10(7)16/h7H,1-6H2,(H,11,16)(H,12,13)(H,14,15)/t7-/m1/s1

AuxInfo 1/1/N:4,5,6,7,9,10,8,2,3,1,11,12,14,15,16,13,17/E:(14,15)/F:4,5,6,7,9,10,8,2,3,1,11,12,14,16,15,13,17/rA:33cCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s2;s3;s1s7;s2s8;d1;d2;d3;s3;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s16;/rC:-1.3907,1.7794,0;-3.7177,-.3978,0;-6.2434,-3.4996,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-4.3491,-1.1733,0;-5.612,-2.7242,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-4.0736,.5367,0;-5.8875,-4.4342,0;-7.2306,-3.3405,0;-4.9806,-1.9487,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-4.7369,-.8576,0;-3.9614,-1.489,0;-5.2243,-3.0399,0;-5.9997,-2.4085,0;-.4781,2.7012,0;-2.5525,-1.0242,0;-7.5464,-3.7282,0;

Duplicates ChEBI183494_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183494_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183494_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183494_s0.sdf

Formula	C₁₀H₁₆N₂O₄S
MW	260.31
InChIKey	ARRQGRAGXDWSOC-YMKVGHJJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	0.3088
PSA	120.8
MR	67.3512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.91624
PM7_Total_Energy_ev	-3176.29787
PM7_Electronic_Energy_ev	-20919.22665
PM7_Dipole_Debye	4.49744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.268
PM7_COSMO_Area_square_ang	256.47
PM7_COSMO_Volue_cubic_ang	296.4
PM7_Electron_Affinity_ev	0.268
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.4258535705978135
OPENEYE_Name	2-[2-oxo-2-[[(3~{R})-2-oxoazepan-3-yl]amino]ethyl]sulfanylacetic acid
SMILES	C1(=O)C(CCCCN1)NC(=O)CSCC(=O)O
Canonical_SMILES	O=C(N[C@@H]1CCCCNC1=O)CSCC(=O)O
InChI	1/C10H16N2O4S/c13-8(5-17-6-9(14)15)12-7-3-1-2-4-11-10(7)16/h7H,1-6H2,(H,11,16)(H,12,13)(H,14,15)/f/h11-12,14H
InChI_3D	1S/C10H16N2O4S/c13-8(5-17-6-9(14)15)12-7-3-1-2-4-11-10(7)16/h7H,1-6H2,(H,11,16)(H,12,13)(H,14,15)/t7-/m1/s1
AuxInfo	1/1/N:4,5,6,7,9,10,8,2,3,1,11,12,14,15,16,13,17/E:(14,15)/F:4,5,6,7,9,10,8,2,3,1,11,12,14,16,15,13,17/rA:33cCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s2;s3;s1s7;s2s8;d1;d2;d3;s3;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s16;/rC:-1.3907,1.7794,0;-3.7177,-.3978,0;-6.2434,-3.4996,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-4.3491,-1.1733,0;-5.612,-2.7242,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-4.0736,.5367,0;-5.8875,-4.4342,0;-7.2306,-3.3405,0;-4.9806,-1.9487,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-4.7369,-.8576,0;-3.9614,-1.489,0;-5.2243,-3.0399,0;-5.9997,-2.4085,0;-.4781,2.7012,0;-2.5525,-1.0242,0;-7.5464,-3.7282,0;
Duplicates	ChEBI183494_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183494_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183494_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183494_s0.sdf