CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192980_t0 (2535432)

Formula C₂₀H₁₂N₄O₅S₂

MW 452.46

InChIKey LBAJRZDDUFBRKF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 6.4184

PSA 194.85

MR 118.882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.62988

PM7_Total_Energy_ev -5186.16298

PM7_Electronic_Energy_ev -42549.92261

PM7_Dipole_Debye 9.91294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -1.771

PM7_COSMO_Area_square_ang 376.86

PM7_COSMO_Volue_cubic_ang 479.98

PM7_Electron_Affinity_ev 1.771

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -5.497

PM7_Electronigativity_ev 5.497

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 4.054885802469136

OPENEYE_Name ~{N}-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-benzamide

SMILES c1ccc(c(c1)C(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-])Sc4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES O=C(c1ccccc1Sc1ccc(cc1)[N](=O)O)Nc1nc2c(s1)cc(cc2)[N](=O)O

InChI 1/C20H12N4O5S2/c25-19(22-20-21-16-10-7-13(24(28)29)11-18(16)31-20)15-3-1-2-4-17(15)30-14-8-5-12(6-9-14)23(26)27/h1-11H,(H,21,22,25)/f/h22H

InChI_3D 1S/C20H14N4O5S2/c25-19(22-20-21-16-10-7-13(24(28)29)11-18(16)31-20)15-3-1-2-4-17(15)30-14-8-5-12(6-9-14)23(26)27/h1-11H,(H,26,27)(H,28,29)(H,21,22,25)

AuxInfo 1/1/N:1,2,3,8,6,7,5,9,10,4,11,14,15,17,12,13,18,16,20,19,21,22,23,24,27,25,28,26,29,31,30/E:(5,6)(8,9)(26,27)(28,29)/F:m/E:m/CRV:23.5,24.5/rA:43nCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOSSHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d6;s7;;d3;s4;s6d7;s5d11;s11d13;s9d10;d8s12;;s12;s13d19;s19s20;s14;s15;s23;s24;d20;d23;d24;s16s19;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;/rC:7.2859,.4965,0;7.7909,1.3596,0;6.2858,.4965,0;.868,-.4978,0;;8.1778,5.493,0;6.6778,6.3649,0;7.2908,2.2316,0;7.6727,4.624,0;6.1727,5.4958,0;.868,1.5138,0;5.7857,1.3685,0;1.736,-.0012,0;7.6778,6.3591,0;0,1.0058,0;1.736,1.0058,0;6.6676,4.6209,0;6.2857,2.2405,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;4.2858,.5024,0;8.1803,7.2237,0;-.8675,1.5032,0;7.6828,8.0911,0;-1.732,1.0007,0;4.2857,2.2344,0;9.1803,7.2208,0;-.8705,2.5032,0;2.6938,1.3169,0;5.7882,3.1079,0;7.5346,.0628,0;8.2909,1.3575,0;6.0352,.0638,0;.8677,-.9978,0;-.4327,-.2506,0;8.6778,5.4923,0;6.4297,6.799,0;7.5433,2.6632,0;7.9228,4.191,0;5.6727,5.4987,0;.868,2.0138,0;4.5358,.0694,0;

Duplicates CHEMBL5192980_t0;CHEMBL5192980_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192980_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192980_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192980_t0.sdf

Formula	C₂₀H₁₂N₄O₅S₂
MW	452.46
InChIKey	LBAJRZDDUFBRKF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	6.4184
PSA	194.85
MR	118.882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.62988
PM7_Total_Energy_ev	-5186.16298
PM7_Electronic_Energy_ev	-42549.92261
PM7_Dipole_Debye	9.91294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-1.771
PM7_COSMO_Area_square_ang	376.86
PM7_COSMO_Volue_cubic_ang	479.98
PM7_Electron_Affinity_ev	1.771
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-5.497
PM7_Electronigativity_ev	5.497
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	4.054885802469136
OPENEYE_Name	~{N}-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-])Sc4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccccc1Sc1ccc(cc1)[N](=O)O)Nc1nc2c(s1)cc(cc2)[N](=O)O
InChI	1/C20H12N4O5S2/c25-19(22-20-21-16-10-7-13(24(28)29)11-18(16)31-20)15-3-1-2-4-17(15)30-14-8-5-12(6-9-14)23(26)27/h1-11H,(H,21,22,25)/f/h22H
InChI_3D	1S/C20H14N4O5S2/c25-19(22-20-21-16-10-7-13(24(28)29)11-18(16)31-20)15-3-1-2-4-17(15)30-14-8-5-12(6-9-14)23(26)27/h1-11H,(H,26,27)(H,28,29)(H,21,22,25)
AuxInfo	1/1/N:1,2,3,8,6,7,5,9,10,4,11,14,15,17,12,13,18,16,20,19,21,22,23,24,27,25,28,26,29,31,30/E:(5,6)(8,9)(26,27)(28,29)/F:m/E:m/CRV:23.5,24.5/rA:43nCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOSSHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d6;s7;;d3;s4;s6d7;s5d11;s11d13;s9d10;d8s12;;s12;s13d19;s19s20;s14;s15;s23;s24;d20;d23;d24;s16s19;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;/rC:7.2859,.4965,0;7.7909,1.3596,0;6.2858,.4965,0;.868,-.4978,0;;8.1778,5.493,0;6.6778,6.3649,0;7.2908,2.2316,0;7.6727,4.624,0;6.1727,5.4958,0;.868,1.5138,0;5.7857,1.3685,0;1.736,-.0012,0;7.6778,6.3591,0;0,1.0058,0;1.736,1.0058,0;6.6676,4.6209,0;6.2857,2.2405,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;4.2858,.5024,0;8.1803,7.2237,0;-.8675,1.5032,0;7.6828,8.0911,0;-1.732,1.0007,0;4.2857,2.2344,0;9.1803,7.2208,0;-.8705,2.5032,0;2.6938,1.3169,0;5.7882,3.1079,0;7.5346,.0628,0;8.2909,1.3575,0;6.0352,.0638,0;.8677,-.9978,0;-.4327,-.2506,0;8.6778,5.4923,0;6.4297,6.799,0;7.5433,2.6632,0;7.9228,4.191,0;5.6727,5.4987,0;.868,2.0138,0;4.5358,.0694,0;
Duplicates	CHEMBL5192980_t0;CHEMBL5192980_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192980_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192980_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192980_t0.sdf