CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191072_p0_t1 (104935)

Formula C₁₀H₁₅N₆O₄S

MW 315.33

InChIKey JIZXOFJDALMBAQ-POKDRBJZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP 1.5416

PSA 168.89

MR 73.4887

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.53516

PM7_Total_Energy_ev -3899.17791

PM7_Electronic_Energy_ev -27633.95218

PM7_Dipole_Debye 18.83631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.292

PM7_LUMO_Energy_ev -4.693

PM7_COSMO_Area_square_ang 296.27

PM7_COSMO_Volue_cubic_ang 338.72

PM7_Electron_Affinity_ev 4.693

PM7_Ionization_Energy_ev 11.292

PM7_Energy_Gap_ev 6.599

PM7_Global_Hardness_ev 3.2995

PM7_Global_Softness_ev 0.30307622367025305

PM7_Chemical_Potential_ev -7.9925

PM7_Electronigativity_ev 7.9925

PM7_Back_Donation_Energy_ev -0.824875

PM7_Electrophilicity_ev 9.680263108046674

OPENEYE_Name [amino-[[3-(dimethylcarbamoyl)-2-pyridyl]sulfonylcarbamoylamino]methylene]ammonium

SMILES c1cc(c(nc1)S(=O)(=O)NC(=O)NC(=[NH2+])N)C(=O)N(C)C

Canonical_SMILES NC(=[NH2])NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C

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)/p+1/fC10H15N6O4S/h14-15H,11-12H2/q+1

InChI_3D 1S/C10H15N6O4S/c1-16(2)8(17)6-4-3-5-13-7(6)21(19,20)15-10(18)14-9(11)12/h3-5H,11-12H2,1-2H3,(H2,14,15,18)

AuxInfo 1/1/N:9,10,1,2,3,4,5,6,7,8,12,16,11,13,14,15,17,18,19,20,21/E:(1,2)(11,12)(19,20)/F:m/E:m/CRV:21.6/rA:36nCCCCCCCCCCNNNNNN+OOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;;;;d3s5;s7;s7s8;s8;s6s9s10;d7;d6;d8;;;s5s14d19d20;s1;s2;s3;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s16;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;5.8497,2.363,0;4.1177,2.3681,0;.8646,-1.5025,0;2.5966,-1.505,0;0,2.0104,0;6.7172,2.8604,0;4.9852,2.8656,0;3.2531,2.8707,0;1.7313,-1.0038,0;5.8468,1.363,0;2.5995,.495,0;4.1147,1.3681,0;2.8831,1.5057,0;1.8882,3.2407,0;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;7.1495,2.6092,0;6.7187,3.3604,0;4.9866,3.3656,0;3.2546,3.3707,0;5.413,1.1143,0;6.279,1.1117,0;

Duplicates ChEBI191072_p0_t1;ChEBI191072_p7_t0;ChEBI191072_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191072_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191072_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191072_p0_t1.sdf

Formula	C₁₀H₁₅N₆O₄S
MW	315.33
InChIKey	JIZXOFJDALMBAQ-POKDRBJZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	1.5416
PSA	168.89
MR	73.4887
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.53516
PM7_Total_Energy_ev	-3899.17791
PM7_Electronic_Energy_ev	-27633.95218
PM7_Dipole_Debye	18.83631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.292
PM7_LUMO_Energy_ev	-4.693
PM7_COSMO_Area_square_ang	296.27
PM7_COSMO_Volue_cubic_ang	338.72
PM7_Electron_Affinity_ev	4.693
PM7_Ionization_Energy_ev	11.292
PM7_Energy_Gap_ev	6.599
PM7_Global_Hardness_ev	3.2995
PM7_Global_Softness_ev	0.30307622367025305
PM7_Chemical_Potential_ev	-7.9925
PM7_Electronigativity_ev	7.9925
PM7_Back_Donation_Energy_ev	-0.824875
PM7_Electrophilicity_ev	9.680263108046674
OPENEYE_Name	[amino-[[3-(dimethylcarbamoyl)-2-pyridyl]sulfonylcarbamoylamino]methylene]ammonium
SMILES	c1cc(c(nc1)S(=O)(=O)NC(=O)NC(=[NH2+])N)C(=O)N(C)C
Canonical_SMILES	NC(=[NH2])NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C
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)/p+1/fC10H15N6O4S/h14-15H,11-12H2/q+1
InChI_3D	1S/C10H15N6O4S/c1-16(2)8(17)6-4-3-5-13-7(6)21(19,20)15-10(18)14-9(11)12/h3-5H,11-12H2,1-2H3,(H2,14,15,18)
AuxInfo	1/1/N:9,10,1,2,3,4,5,6,7,8,12,16,11,13,14,15,17,18,19,20,21/E:(1,2)(11,12)(19,20)/F:m/E:m/CRV:21.6/rA:36nCCCCCCCCCCNNNNNN+OOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;;;;d3s5;s7;s7s8;s8;s6s9s10;d7;d6;d8;;;s5s14d19d20;s1;s2;s3;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s16;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;5.8497,2.363,0;4.1177,2.3681,0;.8646,-1.5025,0;2.5966,-1.505,0;0,2.0104,0;6.7172,2.8604,0;4.9852,2.8656,0;3.2531,2.8707,0;1.7313,-1.0038,0;5.8468,1.363,0;2.5995,.495,0;4.1147,1.3681,0;2.8831,1.5057,0;1.8882,3.2407,0;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;7.1495,2.6092,0;6.7187,3.3604,0;4.9866,3.3656,0;3.2546,3.3707,0;5.413,1.1143,0;6.279,1.1117,0;
Duplicates	ChEBI191072_p0_t1;ChEBI191072_p7_t0;ChEBI191072_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191072_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191072_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191072_p0_t1.sdf