CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11577_t1 (9298)

Formula C₁₆H₈N₂O₈S₂

MW 420.37

InChIKey JMEVHYCNAPFOAB-DPXXOHNONA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.56

logP 3.2812

PSA 190.95

MR 100.335

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.38614

PM7_Total_Energy_ev -5162.79437

PM7_Electronic_Energy_ev -35356.30011

PM7_Dipole_Debye 2.76896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.998

PM7_LUMO_Energy_ev 2.357

PM7_COSMO_Area_square_ang 360.06

PM7_COSMO_Volue_cubic_ang 398.11

PM7_Electron_Affinity_ev -2.357

PM7_Ionization_Energy_ev 3.998

PM7_Energy_Gap_ev 6.355

PM7_Global_Hardness_ev 3.1775

PM7_Global_Softness_ev 0.3147128245476003

PM7_Chemical_Potential_ev -0.8205

PM7_Electronigativity_ev 0.8205

PM7_Back_Donation_Energy_ev -0.794375

PM7_Electrophilicity_ev 0.10593552321007081

OPENEYE_Name 2-(3-hydroxy-5-sulfonato-1~{H}-indol-2-yl)-3-oxo-indole-5-sulfonate

SMILES c1cc(cc2c1N=C(C2=O)c3c(c4cc(ccc4[nH]3)S(=O)(=O)[O-])O)S(=O)(=O)[O-]

Canonical_SMILES O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O

InChI 1/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26)/p-2/fC16H8N2O8S2/q-2

InChI_3D 1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26)

AuxInfo 1/1/N:4,3,2,1,6,5,12,11,8,7,10,9,16,15,14,13,18,17,20,19,23,24,26,21,22,25,28,27/E:(21,22,23)(24,25,26)/F:m/E:m/CRV:27.6,28.6/rA:36nCCCCCCCCCCCCCCCCNNOOOOOOO-O-SSHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;s8;s13;d14s15;s9d15;s10s16;d13;s14;;;;;;;s11d21d22s25;s12d23d24s26;s1;s2;s3;s4;s5;s6;s18;s20;/rC:.868,1.5138,0;6.7036,-.5091,0;0,1.0058,0;7.5716,-.0011,0;.868,-.4978,0;6.7036,1.5025,0;1.736,-.0012,0;5.8356,1.0059,0;1.736,1.0058,0;5.8356,-.0011,0;;7.5716,1.0047,0;2.6938,-.3125,0;4.8778,1.3172,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.8778,-.3122,0;3.0028,-1.2636,0;4.5688,2.2682,0;-.3641,-1.3666,0;-1.3666,.3641,0;7.9357,2.3712,0;8.9382,.6406,0;-1.7306,-1.0025,0;9.3022,2.0072,0;-.8653,-.5013,0;8.4369,1.5059,0;.868,2.0138,0;6.7036,-1.0091,0;-.4337,1.2545,0;8.0053,-.2499,0;.8677,-.9978,0;6.7039,2.0025,0;4.7233,-.7878,0;4.0798,2.3722,0;

Duplicates DB11577_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11577_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11577_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11577_t1.sdf

Formula	C₁₆H₈N₂O₈S₂
MW	420.37
InChIKey	JMEVHYCNAPFOAB-DPXXOHNONA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.56
logP	3.2812
PSA	190.95
MR	100.335
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.38614
PM7_Total_Energy_ev	-5162.79437
PM7_Electronic_Energy_ev	-35356.30011
PM7_Dipole_Debye	2.76896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.998
PM7_LUMO_Energy_ev	2.357
PM7_COSMO_Area_square_ang	360.06
PM7_COSMO_Volue_cubic_ang	398.11
PM7_Electron_Affinity_ev	-2.357
PM7_Ionization_Energy_ev	3.998
PM7_Energy_Gap_ev	6.355
PM7_Global_Hardness_ev	3.1775
PM7_Global_Softness_ev	0.3147128245476003
PM7_Chemical_Potential_ev	-0.8205
PM7_Electronigativity_ev	0.8205
PM7_Back_Donation_Energy_ev	-0.794375
PM7_Electrophilicity_ev	0.10593552321007081
OPENEYE_Name	2-(3-hydroxy-5-sulfonato-1~{H}-indol-2-yl)-3-oxo-indole-5-sulfonate
SMILES	c1cc(cc2c1N=C(C2=O)c3c(c4cc(ccc4[nH]3)S(=O)(=O)[O-])O)S(=O)(=O)[O-]
Canonical_SMILES	O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O
InChI	1/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26)/p-2/fC16H8N2O8S2/q-2
InChI_3D	1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26)
AuxInfo	1/1/N:4,3,2,1,6,5,12,11,8,7,10,9,16,15,14,13,18,17,20,19,23,24,26,21,22,25,28,27/E:(21,22,23)(24,25,26)/F:m/E:m/CRV:27.6,28.6/rA:36nCCCCCCCCCCCCCCCCNNOOOOOOO-O-SSHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;s8;s13;d14s15;s9d15;s10s16;d13;s14;;;;;;;s11d21d22s25;s12d23d24s26;s1;s2;s3;s4;s5;s6;s18;s20;/rC:.868,1.5138,0;6.7036,-.5091,0;0,1.0058,0;7.5716,-.0011,0;.868,-.4978,0;6.7036,1.5025,0;1.736,-.0012,0;5.8356,1.0059,0;1.736,1.0058,0;5.8356,-.0011,0;;7.5716,1.0047,0;2.6938,-.3125,0;4.8778,1.3172,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.8778,-.3122,0;3.0028,-1.2636,0;4.5688,2.2682,0;-.3641,-1.3666,0;-1.3666,.3641,0;7.9357,2.3712,0;8.9382,.6406,0;-1.7306,-1.0025,0;9.3022,2.0072,0;-.8653,-.5013,0;8.4369,1.5059,0;.868,2.0138,0;6.7036,-1.0091,0;-.4337,1.2545,0;8.0053,-.2499,0;.8677,-.9978,0;6.7039,2.0025,0;4.7233,-.7878,0;4.0798,2.3722,0;
Duplicates	DB11577_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11577_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11577_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11577_t1.sdf