CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110778_t0 (11662)

Formula C₂₁H₁₆N₄O₇S

MW 468.44

InChIKey MIIIVSAFKRTLTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.6

logP 5.142

PSA 166.67

MR 126.953

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.33758

PM7_Total_Energy_ev -5776.34194

PM7_Electronic_Energy_ev -46267.44583

PM7_Dipole_Debye 2.3729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.431

PM7_LUMO_Energy_ev -1.842

PM7_COSMO_Area_square_ang 430.63

PM7_COSMO_Volue_cubic_ang 497.95

PM7_Electron_Affinity_ev 1.842

PM7_Ionization_Energy_ev 10.431

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -6.1365

PM7_Electronigativity_ev 6.1365

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 4.38428597624869

OPENEYE_Name (1~{R})-4-[(4-nitrophenyl)methoxy]-1-[(4-nitrophenyl)methyl]-2$l^{6},1,3-benzothiadiazine 2,2-dioxide

SMILES c1ccc2c(c1)C(=NS(=O)(=O)N2Cc3ccc(cc3)[N+](=O)[O-])OCc4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)COC1=NS(=O)(=O)N(c2c1cccc2)Cc1ccc(cc1)[N](=O)O

InChI 1/C21H16N4O7S/c26-24(27)17-9-5-15(6-10-17)13-23-20-4-2-1-3-19(20)21(22-33(23,30)31)32-14-16-7-11-18(12-8-16)25(28)29/h1-12H,13-14H2

InChI_3D 1S/C21H18N4O7S/c26-24(27)17-9-5-15(6-10-17)13-23-20-4-2-1-3-19(20)21(22-33(23,30)31)32-14-16-7-11-18(12-8-16)25(28)29/h1-12H,13-14H2,(H,26,27)(H,28,29)

AuxInfo 1/0/N:1,2,3,8,4,5,6,7,9,10,11,12,20,21,14,15,17,18,13,16,19,22,23,24,25,26,28,27,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(26,27)(28,29)(30,31)/CRV:24.5,25.5,33.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s4d5;s6d7;d8s13;s9d10;s11d12;s13;s14;s15;d19;s16s20;s17;s18;s24;s25;d24;d25;;;s19s21;s22s23d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;/rC:;0,1.0057,0;.868,-.4978,0;1.7373,4.7583,0;3.4723,4.7585,0;5.1951,-2.0078,0;4.3235,-3.508,0;.868,1.5138,0;1.7372,5.7635,0;3.4722,5.7637,0;6.0643,-2.5128,0;5.1926,-4.013,0;1.736,-.0012,0;2.6049,4.2609,0;4.3291,-2.508,0;1.7374,1.0057,0;2.6047,6.2713,0;6.0674,-3.5179,0;2.6026,-.5032,0;2.605,3.2609,0;3.4645,-2.0056,0;3.4761,-.0036,0;2.6052,1.5109,0;2.6046,7.2713,0;6.9321,-4.0203,0;1.7385,7.7712,0;7.7995,-3.5227,0;3.4705,7.7714,0;6.9293,-5.0203,0;3.8219,1.9422,0;4.4619,.8278,0;2.5998,-1.5032,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;1.3047,4.5076,0;3.905,4.5079,0;5.1958,-1.5078,0;3.8894,-3.7562,0;.8678,2.0138,0;1.3035,6.0122,0;3.9059,6.0125,0;6.4972,-2.2627,0;5.1898,-4.513,0;3.105,3.261,0;2.105,3.2608,0;3.2133,-2.4379,0;3.7157,-1.5733,0;

Duplicates CHEMBL110778_t0;CHEMBL110778_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110778_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110778_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110778_t0.sdf

Formula	C₂₁H₁₆N₄O₇S
MW	468.44
InChIKey	MIIIVSAFKRTLTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.6
logP	5.142
PSA	166.67
MR	126.953
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.33758
PM7_Total_Energy_ev	-5776.34194
PM7_Electronic_Energy_ev	-46267.44583
PM7_Dipole_Debye	2.3729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.431
PM7_LUMO_Energy_ev	-1.842
PM7_COSMO_Area_square_ang	430.63
PM7_COSMO_Volue_cubic_ang	497.95
PM7_Electron_Affinity_ev	1.842
PM7_Ionization_Energy_ev	10.431
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-6.1365
PM7_Electronigativity_ev	6.1365
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	4.38428597624869
OPENEYE_Name	(1~{R})-4-[(4-nitrophenyl)methoxy]-1-[(4-nitrophenyl)methyl]-2$l^{6},1,3-benzothiadiazine 2,2-dioxide
SMILES	c1ccc2c(c1)C(=NS(=O)(=O)N2Cc3ccc(cc3)[N+](=O)[O-])OCc4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)COC1=NS(=O)(=O)N(c2c1cccc2)Cc1ccc(cc1)[N](=O)O
InChI	1/C21H16N4O7S/c26-24(27)17-9-5-15(6-10-17)13-23-20-4-2-1-3-19(20)21(22-33(23,30)31)32-14-16-7-11-18(12-8-16)25(28)29/h1-12H,13-14H2
InChI_3D	1S/C21H18N4O7S/c26-24(27)17-9-5-15(6-10-17)13-23-20-4-2-1-3-19(20)21(22-33(23,30)31)32-14-16-7-11-18(12-8-16)25(28)29/h1-12H,13-14H2,(H,26,27)(H,28,29)
AuxInfo	1/0/N:1,2,3,8,4,5,6,7,9,10,11,12,20,21,14,15,17,18,13,16,19,22,23,24,25,26,28,27,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(26,27)(28,29)(30,31)/CRV:24.5,25.5,33.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s4d5;s6d7;d8s13;s9d10;s11d12;s13;s14;s15;d19;s16s20;s17;s18;s24;s25;d24;d25;;;s19s21;s22s23d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;/rC:;0,1.0057,0;.868,-.4978,0;1.7373,4.7583,0;3.4723,4.7585,0;5.1951,-2.0078,0;4.3235,-3.508,0;.868,1.5138,0;1.7372,5.7635,0;3.4722,5.7637,0;6.0643,-2.5128,0;5.1926,-4.013,0;1.736,-.0012,0;2.6049,4.2609,0;4.3291,-2.508,0;1.7374,1.0057,0;2.6047,6.2713,0;6.0674,-3.5179,0;2.6026,-.5032,0;2.605,3.2609,0;3.4645,-2.0056,0;3.4761,-.0036,0;2.6052,1.5109,0;2.6046,7.2713,0;6.9321,-4.0203,0;1.7385,7.7712,0;7.7995,-3.5227,0;3.4705,7.7714,0;6.9293,-5.0203,0;3.8219,1.9422,0;4.4619,.8278,0;2.5998,-1.5032,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;1.3047,4.5076,0;3.905,4.5079,0;5.1958,-1.5078,0;3.8894,-3.7562,0;.8678,2.0138,0;1.3035,6.0122,0;3.9059,6.0125,0;6.4972,-2.2627,0;5.1898,-4.513,0;3.105,3.261,0;2.105,3.2608,0;3.2133,-2.4379,0;3.7157,-1.5733,0;
Duplicates	CHEMBL110778_t0;CHEMBL110778_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110778_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110778_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110778_t0.sdf