CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191111_p7 (104974)

Formula C₉H₁₅N₄O₂S₂

MW 275.36

InChIKey LNBNICMKLBBRMB-QPYFHUPNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP 2.4591

PSA 168.62

MR 70.7705

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.19398

PM7_Total_Energy_ev -2990.51625

PM7_Electronic_Energy_ev -19409.20025

PM7_Dipole_Debye 10.47222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.266

PM7_LUMO_Energy_ev -4.633

PM7_COSMO_Area_square_ang 280.3

PM7_COSMO_Volue_cubic_ang 309.09

PM7_Electron_Affinity_ev 4.633

PM7_Ionization_Energy_ev 11.266

PM7_Energy_Gap_ev 6.633

PM7_Global_Hardness_ev 3.3165

PM7_Global_Softness_ev 0.3015226895823911

PM7_Chemical_Potential_ev -7.9495

PM7_Electronigativity_ev 7.9495

PM7_Back_Donation_Energy_ev -0.829125

PM7_Electrophilicity_ev 9.527295379164782

OPENEYE_Name diaminomethylene-[4-[(3-methoxy-3-oxo-propyl)sulfanylmethyl]thiazol-2-yl]ammonium

SMILES c1c(nc(s1)[NH+]=C(N)N)CSCCC(=O)OC

Canonical_SMILES COC(=O)CCSCc1csc(n1)[NH]=C(N)N

InChI 1/C9H14N4O2S2/c1-15-7(14)2-3-16-4-6-5-17-9(12-6)13-8(10)11/h5H,2-4H2,1H3,(H4,10,11,12,13)/p+1/fC9H15N4O2S2/h13H,10-11H2/q+1

InChI_3D 1S/C9H15N4O2S2/c1-15-7(14)2-3-16-4-6-5-17-9(12-6)13-8(10)11/h5,13H,2-4,10-11H2,1H3

AuxInfo 1/1/N:6,8,9,7,1,2,4,5,3,12,13,10,11,14,15,17,16/E:(10,11)/F:m/E:m/rA:32nCCCCCCCCCNN+NNOOSSHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s4;s8;s2d3;s3d5;s5;s5;d4;s4s6;s1s3;s7s9;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s11;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.9443,-4.0412,0;2.4738,2.2375,0;-3.1276,-5.7635,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;3.4252,2.5453,0;-3.9387,-3.9353,0;-2.5388,-4.9553,0;.5007,1.5426,0;-1.1777,-1.6165,0;-.7821,1.1062,0;-2.7235,-6.0579,0;-3.5317,-5.4691,0;-3.4221,-6.1676,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;1.2558,2.7538,0;1.8361,3.3966,0;3.5298,3.0342,0;3.7964,2.2102,0;2.6357,.9246,0;

Duplicates ChEBI191111_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191111_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191111_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191111_p7.sdf

Formula	C₉H₁₅N₄O₂S₂
MW	275.36
InChIKey	LNBNICMKLBBRMB-QPYFHUPNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	2.4591
PSA	168.62
MR	70.7705
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.19398
PM7_Total_Energy_ev	-2990.51625
PM7_Electronic_Energy_ev	-19409.20025
PM7_Dipole_Debye	10.47222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.266
PM7_LUMO_Energy_ev	-4.633
PM7_COSMO_Area_square_ang	280.3
PM7_COSMO_Volue_cubic_ang	309.09
PM7_Electron_Affinity_ev	4.633
PM7_Ionization_Energy_ev	11.266
PM7_Energy_Gap_ev	6.633
PM7_Global_Hardness_ev	3.3165
PM7_Global_Softness_ev	0.3015226895823911
PM7_Chemical_Potential_ev	-7.9495
PM7_Electronigativity_ev	7.9495
PM7_Back_Donation_Energy_ev	-0.829125
PM7_Electrophilicity_ev	9.527295379164782
OPENEYE_Name	diaminomethylene-[4-[(3-methoxy-3-oxo-propyl)sulfanylmethyl]thiazol-2-yl]ammonium
SMILES	c1c(nc(s1)[NH+]=C(N)N)CSCCC(=O)OC
Canonical_SMILES	COC(=O)CCSCc1csc(n1)[NH]=C(N)N
InChI	1/C9H14N4O2S2/c1-15-7(14)2-3-16-4-6-5-17-9(12-6)13-8(10)11/h5H,2-4H2,1H3,(H4,10,11,12,13)/p+1/fC9H15N4O2S2/h13H,10-11H2/q+1
InChI_3D	1S/C9H15N4O2S2/c1-15-7(14)2-3-16-4-6-5-17-9(12-6)13-8(10)11/h5,13H,2-4,10-11H2,1H3
AuxInfo	1/1/N:6,8,9,7,1,2,4,5,3,12,13,10,11,14,15,17,16/E:(10,11)/F:m/E:m/rA:32nCCCCCCCCCNN+NNOOSSHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s4;s8;s2d3;s3d5;s5;s5;d4;s4s6;s1s3;s7s9;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s11;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.9443,-4.0412,0;2.4738,2.2375,0;-3.1276,-5.7635,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;3.4252,2.5453,0;-3.9387,-3.9353,0;-2.5388,-4.9553,0;.5007,1.5426,0;-1.1777,-1.6165,0;-.7821,1.1062,0;-2.7235,-6.0579,0;-3.5317,-5.4691,0;-3.4221,-6.1676,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;1.2558,2.7538,0;1.8361,3.3966,0;3.5298,3.0342,0;3.7964,2.2102,0;2.6357,.9246,0;
Duplicates	ChEBI191111_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191111_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191111_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191111_p7.sdf