CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177610_t0 (93875)

Formula C₁₄H₁₄N₄O₈S₂

MW 430.41

InChIKey MMDWBZHWHFGVHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.01

logP 4.5324

PSA 208.42

MR 97.0444

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.48397

PM7_Total_Energy_ev -5362.68841

PM7_Electronic_Energy_ev -39607.07892

PM7_Dipole_Debye 2.55087

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.156

PM7_LUMO_Energy_ev -1.736

PM7_COSMO_Area_square_ang 375.76

PM7_COSMO_Volue_cubic_ang 433.17

PM7_Electron_Affinity_ev 1.736

PM7_Ionization_Energy_ev 10.156

PM7_Energy_Gap_ev 8.42

PM7_Global_Hardness_ev 4.21

PM7_Global_Softness_ev 0.2375296912114014

PM7_Chemical_Potential_ev -5.946

PM7_Electronigativity_ev 5.946

PM7_Back_Donation_Energy_ev -1.0525

PM7_Electrophilicity_ev 4.1989211401425175

OPENEYE_Name 3-nitro-~{N}-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)NCCNS(=O)(=O)c2cccc(c2)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cccc(c1)S(=O)(=O)NCCNS(=O)(=O)c1cccc(c1)[N](=O)O

InChI 1/C14H14N4O8S2/c19-17(20)11-3-1-5-13(9-11)27(23,24)15-7-8-16-28(25,26)14-6-2-4-12(10-14)18(21)22/h1-6,9-10,15-16H,7-8H2

InChI_3D 1S/C14H16N4O8S2/c19-17(20)11-3-1-5-13(9-11)27(23,24)15-7-8-16-28(25,26)14-6-2-4-12(10-14)18(21)22/h1-6,9-10,15-16H,7-8H2,(H,19,20)(H,21,22)

AuxInfo 1/0/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,15,16,17,18,19,21,20,22,23,24,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24,25,26)(27,28)/CRV:17.5,18.5,27.6,28.6/rA:42nCCCCCCCCCCCCCCNNN+N+O-O-OOOOOOSSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;s13;s13;s14;s9;s10;s17;s18;d17;d18;;;;;s11s15d23d24;s12s16d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;3.4656,9.0233,0;;2.5981,9.5208,0;-.8675,1.5027,0;3.4656,8.0181,0;.8675,1.5027,0;1.7306,8.0181,0;.8675,.4975,0;1.7306,9.0233,0;0,2.0104,0;2.5981,7.5104,0;.866,4.5104,0;1.7321,5.0104,0;0,4.0104,0;2.5981,5.5104,0;1.7328,-.0038,0;.8653,9.5246,0;2.5995,.495,0;-.0015,9.0258,0;1.7313,-1.0038,0;.8667,10.5246,0;-1,3.0104,0;1,3.0104,0;3.5981,6.5104,0;1.5981,6.5104,0;0,3.0104,0;2.5981,6.5104,0;-1.3001,.2469,0;3.8982,9.2739,0;0,-.5,0;2.5981,10.0208,0;-1.3012,1.7514,0;3.8993,7.7694,0;1.3012,1.7514,0;1.2968,7.7694,0;1.116,4.0774,0;.616,4.9434,0;1.4821,5.4434,0;1.9821,4.5774,0;-.433,4.2604,0;3.0311,5.2604,0;

Duplicates ChEBI177610_t0;ChEBI177610_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177610_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177610_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177610_t0.sdf

Formula	C₁₄H₁₄N₄O₈S₂
MW	430.41
InChIKey	MMDWBZHWHFGVHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.01
logP	4.5324
PSA	208.42
MR	97.0444
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.48397
PM7_Total_Energy_ev	-5362.68841
PM7_Electronic_Energy_ev	-39607.07892
PM7_Dipole_Debye	2.55087
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.156
PM7_LUMO_Energy_ev	-1.736
PM7_COSMO_Area_square_ang	375.76
PM7_COSMO_Volue_cubic_ang	433.17
PM7_Electron_Affinity_ev	1.736
PM7_Ionization_Energy_ev	10.156
PM7_Energy_Gap_ev	8.42
PM7_Global_Hardness_ev	4.21
PM7_Global_Softness_ev	0.2375296912114014
PM7_Chemical_Potential_ev	-5.946
PM7_Electronigativity_ev	5.946
PM7_Back_Donation_Energy_ev	-1.0525
PM7_Electrophilicity_ev	4.1989211401425175
OPENEYE_Name	3-nitro-~{N}-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)NCCNS(=O)(=O)c2cccc(c2)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cccc(c1)S(=O)(=O)NCCNS(=O)(=O)c1cccc(c1)[N](=O)O
InChI	1/C14H14N4O8S2/c19-17(20)11-3-1-5-13(9-11)27(23,24)15-7-8-16-28(25,26)14-6-2-4-12(10-14)18(21)22/h1-6,9-10,15-16H,7-8H2
InChI_3D	1S/C14H16N4O8S2/c19-17(20)11-3-1-5-13(9-11)27(23,24)15-7-8-16-28(25,26)14-6-2-4-12(10-14)18(21)22/h1-6,9-10,15-16H,7-8H2,(H,19,20)(H,21,22)
AuxInfo	1/0/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,15,16,17,18,19,21,20,22,23,24,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24,25,26)(27,28)/CRV:17.5,18.5,27.6,28.6/rA:42nCCCCCCCCCCCCCCNNN+N+O-O-OOOOOOSSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;s13;s13;s14;s9;s10;s17;s18;d17;d18;;;;;s11s15d23d24;s12s16d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;3.4656,9.0233,0;;2.5981,9.5208,0;-.8675,1.5027,0;3.4656,8.0181,0;.8675,1.5027,0;1.7306,8.0181,0;.8675,.4975,0;1.7306,9.0233,0;0,2.0104,0;2.5981,7.5104,0;.866,4.5104,0;1.7321,5.0104,0;0,4.0104,0;2.5981,5.5104,0;1.7328,-.0038,0;.8653,9.5246,0;2.5995,.495,0;-.0015,9.0258,0;1.7313,-1.0038,0;.8667,10.5246,0;-1,3.0104,0;1,3.0104,0;3.5981,6.5104,0;1.5981,6.5104,0;0,3.0104,0;2.5981,6.5104,0;-1.3001,.2469,0;3.8982,9.2739,0;0,-.5,0;2.5981,10.0208,0;-1.3012,1.7514,0;3.8993,7.7694,0;1.3012,1.7514,0;1.2968,7.7694,0;1.116,4.0774,0;.616,4.9434,0;1.4821,5.4434,0;1.9821,4.5774,0;-.433,4.2604,0;3.0311,5.2604,0;
Duplicates	ChEBI177610_t0;ChEBI177610_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177610_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177610_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177610_t0.sdf