CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12741_p7 (10530)

Formula C₆H₁₂N₅O₄S

MW 250.25

InChIKey AVSMSXHPIYIKIJ-NGZXDHATNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 1.8022

PSA 147.11

MR 57.5198

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.45932

PM7_Total_Energy_ev -3177.462

PM7_Electronic_Energy_ev -20008.14241

PM7_Dipole_Debye 7.66711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.001

PM7_LUMO_Energy_ev -5.164

PM7_COSMO_Area_square_ang 229.67

PM7_COSMO_Volue_cubic_ang 261.06

PM7_Electron_Affinity_ev 5.164

PM7_Ionization_Energy_ev 14.001

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -9.5825

PM7_Electronigativity_ev 9.5825

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 10.390891280977707

OPENEYE_Name 2-methyl-5-nitro-1-[2-(sulfamoylamino)ethyl]imidazol-3-ium

SMILES c1c(n(c([nH+]1)C)CCNS(=O)(=O)N)N(=O)=O

Canonical_SMILES O=N(=O)c1c[nH]c(n1CCNS(=O)(=O)N)C

InChI 1/C6H11N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,9H,2-3H2,1H3,(H2,7,14,15)/p+1/fC6H12N5O4S/h8H,7H2/q+1

InChI_3D 1S/C6H12N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,8-9H,2-3H2,1H3,(H2,7,14,15)

AuxInfo 1/1/N:4,6,5,1,3,2,9,7,10,8,11,12,13,14,15,16/E:(12,13)(14,15)/F:m/E:m/CRV:11.5,16.6/rA:28nCCCCCCN+NNNNOOOOSHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d3;s2s3s5;;s6;s2;d11;d11;;;s9s10d14d15;s1;s4;s4;s4;s5;s5;s6;s6;s9;s9;s10;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-1.2375,5.5399,0;.4961,4.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;.128,5.9081,0;-.8694,4.1745,0;-.3707,5.0413,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;-1.6701,5.2893,0;-1.2382,6.0399,0;.9287,4.7933,0;1.2948,-.4048,0;

Duplicates DB12741_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12741_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12741_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12741_p7.sdf

Formula	C₆H₁₂N₅O₄S
MW	250.25
InChIKey	AVSMSXHPIYIKIJ-NGZXDHATNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	1.8022
PSA	147.11
MR	57.5198
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.45932
PM7_Total_Energy_ev	-3177.462
PM7_Electronic_Energy_ev	-20008.14241
PM7_Dipole_Debye	7.66711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.001
PM7_LUMO_Energy_ev	-5.164
PM7_COSMO_Area_square_ang	229.67
PM7_COSMO_Volue_cubic_ang	261.06
PM7_Electron_Affinity_ev	5.164
PM7_Ionization_Energy_ev	14.001
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-9.5825
PM7_Electronigativity_ev	9.5825
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	10.390891280977707
OPENEYE_Name	2-methyl-5-nitro-1-[2-(sulfamoylamino)ethyl]imidazol-3-ium
SMILES	c1c(n(c([nH+]1)C)CCNS(=O)(=O)N)N(=O)=O
Canonical_SMILES	O=N(=O)c1c[nH]c(n1CCNS(=O)(=O)N)C
InChI	1/C6H11N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,9H,2-3H2,1H3,(H2,7,14,15)/p+1/fC6H12N5O4S/h8H,7H2/q+1
InChI_3D	1S/C6H12N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,8-9H,2-3H2,1H3,(H2,7,14,15)
AuxInfo	1/1/N:4,6,5,1,3,2,9,7,10,8,11,12,13,14,15,16/E:(12,13)(14,15)/F:m/E:m/CRV:11.5,16.6/rA:28nCCCCCCN+NNNNOOOOSHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d3;s2s3s5;;s6;s2;d11;d11;;;s9s10d14d15;s1;s4;s4;s4;s5;s5;s6;s6;s9;s9;s10;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-1.2375,5.5399,0;.4961,4.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;.128,5.9081,0;-.8694,4.1745,0;-.3707,5.0413,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;-1.6701,5.2893,0;-1.2382,6.0399,0;.9287,4.7933,0;1.2948,-.4048,0;
Duplicates	DB12741_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12741_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12741_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12741_p7.sdf