CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191072_p0_t0 (104934)

Formula C₁₀H₁₄N₆O₄S

MW 314.32

InChIKey JIZXOFJDALMBAQ-LMJMLDNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP 1.3274

PSA 169.22

MR 72.526

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.56457

PM7_Total_Energy_ev -3892.12326

PM7_Electronic_Energy_ev -27495.37042

PM7_Dipole_Debye 8.7058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 292.19

PM7_COSMO_Volue_cubic_ang 330.74

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 3.0780065982404694

OPENEYE_Name 2-(diaminomethylenecarbamoylsulfamoyl)-~{N},~{N}-dimethyl-pyridine-3-carboxamide

SMILES c1cc(c(nc1)S(=O)(=O)NC(=O)N=C(N)N)C(=O)N(C)C

Canonical_SMILES NC(=NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C)N

InChI 1/C10H14N6O4S/c1-16(2)8(17)6-4-3-5-13-7(6)21(19,20)15-10(18)14-9(11)12/h3-5H,1-2H3,(H5,11,12,14,15,18)/f/h15H,11-12H2

InChI_3D 1S/C10H14N6O4S/c1-16(2)8(17)6-4-3-5-13-7(6)21(19,20)15-10(18)14-9(11)12/h3-5H,1-2H3,(H5,11,12,14,15,18)

AuxInfo 1/1/N:9,10,1,2,3,4,5,6,7,8,13,14,11,12,15,16,17,18,19,20,21/E:(1,2)(11,12)(19,20)/F:m/E:m/CRV:21.6/rA:35nCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;;;;d3s5;d7s8;s7;s7;s8;s6s9s10;d6;d8;;;s5s15d19d20;s1;s2;s3;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;4.1265,5.3681,0;3.2561,3.8707,0;.8646,-1.5025,0;2.5966,-1.505,0;0,2.0104,0;4.1236,4.3681,0;4.994,5.8655,0;3.262,5.8707,0;3.2531,2.8707,0;1.7313,-1.0038,0;2.5995,.495,0;2.3915,4.3732,0;1.8882,3.2407,0;2.8831,1.5057,0;2.3856,2.3732,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.6152,-1.0691,0;1.114,-1.9359,0;.4312,-1.7519,0;2.346,-1.9377,0;2.8473,-1.0724,0;3.0293,-1.7556,0;5.4263,5.6143,0;4.9955,6.3655,0;3.2634,6.3707,0;2.8282,5.6219,0;3.6854,2.6194,0;

Duplicates ChEBI191072_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191072_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191072_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191072_p0_t0.sdf

Formula	C₁₀H₁₄N₆O₄S
MW	314.32
InChIKey	JIZXOFJDALMBAQ-LMJMLDNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	1.3274
PSA	169.22
MR	72.526
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.56457
PM7_Total_Energy_ev	-3892.12326
PM7_Electronic_Energy_ev	-27495.37042
PM7_Dipole_Debye	8.7058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	292.19
PM7_COSMO_Volue_cubic_ang	330.74
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	3.0780065982404694
OPENEYE_Name	2-(diaminomethylenecarbamoylsulfamoyl)-~{N},~{N}-dimethyl-pyridine-3-carboxamide
SMILES	c1cc(c(nc1)S(=O)(=O)NC(=O)N=C(N)N)C(=O)N(C)C
Canonical_SMILES	NC(=NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C)N
InChI	1/C10H14N6O4S/c1-16(2)8(17)6-4-3-5-13-7(6)21(19,20)15-10(18)14-9(11)12/h3-5H,1-2H3,(H5,11,12,14,15,18)/f/h15H,11-12H2
InChI_3D	1S/C10H14N6O4S/c1-16(2)8(17)6-4-3-5-13-7(6)21(19,20)15-10(18)14-9(11)12/h3-5H,1-2H3,(H5,11,12,14,15,18)
AuxInfo	1/1/N:9,10,1,2,3,4,5,6,7,8,13,14,11,12,15,16,17,18,19,20,21/E:(1,2)(11,12)(19,20)/F:m/E:m/CRV:21.6/rA:35nCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;;;;d3s5;d7s8;s7;s7;s8;s6s9s10;d6;d8;;;s5s15d19d20;s1;s2;s3;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;4.1265,5.3681,0;3.2561,3.8707,0;.8646,-1.5025,0;2.5966,-1.505,0;0,2.0104,0;4.1236,4.3681,0;4.994,5.8655,0;3.262,5.8707,0;3.2531,2.8707,0;1.7313,-1.0038,0;2.5995,.495,0;2.3915,4.3732,0;1.8882,3.2407,0;2.8831,1.5057,0;2.3856,2.3732,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.6152,-1.0691,0;1.114,-1.9359,0;.4312,-1.7519,0;2.346,-1.9377,0;2.8473,-1.0724,0;3.0293,-1.7556,0;5.4263,5.6143,0;4.9955,6.3655,0;3.2634,6.3707,0;2.8282,5.6219,0;3.6854,2.6194,0;
Duplicates	ChEBI191072_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191072_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191072_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191072_p0_t0.sdf