CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02519_t0 (2795)

Formula C₁₆H₁₀N₂O₅S

MW 342.33

InChIKey IHBOEHLUIBMBMY-VUEOKQGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 3.2617

PSA 120.95

MR 91.7537

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.37062

PM7_Total_Energy_ev -4125.14656

PM7_Electronic_Energy_ev -28499.04252

PM7_Dipole_Debye 6.24559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -1.97

PM7_COSMO_Area_square_ang 311.75

PM7_COSMO_Volue_cubic_ang 346.43

PM7_Electron_Affinity_ev 1.97

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 7.001

PM7_Global_Hardness_ev 3.5005

PM7_Global_Softness_ev 0.28567347521782605

PM7_Chemical_Potential_ev -5.4705

PM7_Electronigativity_ev 5.4705

PM7_Back_Donation_Energy_ev -0.875125

PM7_Electrophilicity_ev 4.27458509498643

OPENEYE_Name (3~{Z})-2-oxo-3-(3-oxoindolin-2-ylidene)indoline-5-sulfonic acid

SMILES c1ccc2c(c1)C(=O)C(=C3c4cc(ccc4NC3=O)S(=O)(=O)O)N2

Canonical_SMILES O=C1Nc2c(/C/1=C1/Nc3c(C1=O)cccc3)cc(cc2)S(=O)(=O)O

InChI 1/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/f/h18,21H

InChI_3D 1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-

AuxInfo 1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,13,15,14,16,17,18,19,20,21,22,23,24/E:(21,22,23)/F:1,2,3,4,6,5,7,12,8,9,10,11,13,15,14,16,17,18,19,20,23,21,22,24/E:(22,23)/CRV:24.6/rA:34nCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;w13s14;s13;s10s15;s11s16;d14;d16;;;;s12d21d22s23;s1;s2;s3;s4;s5;s6;s7;s17;s18;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;1.736,-.0012,0;4.8778,1.3171,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;2.6938,1.3169,0;5.8355,-.001,0;3.0028,-1.2636,0;4.569,-1.2635,0;4.2279,3.7363,0;6.1836,4.1551,0;4.9963,4.9235,0;5.2057,3.9457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;2.8483,1.7924,0;6.24,-.2948,0;4.5205,5.0773,0;

Duplicates DB02519_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02519_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02519_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02519_t0.sdf

Formula	C₁₆H₁₀N₂O₅S
MW	342.33
InChIKey	IHBOEHLUIBMBMY-VUEOKQGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	3.2617
PSA	120.95
MR	91.7537
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.37062
PM7_Total_Energy_ev	-4125.14656
PM7_Electronic_Energy_ev	-28499.04252
PM7_Dipole_Debye	6.24559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-1.97
PM7_COSMO_Area_square_ang	311.75
PM7_COSMO_Volue_cubic_ang	346.43
PM7_Electron_Affinity_ev	1.97
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	7.001
PM7_Global_Hardness_ev	3.5005
PM7_Global_Softness_ev	0.28567347521782605
PM7_Chemical_Potential_ev	-5.4705
PM7_Electronigativity_ev	5.4705
PM7_Back_Donation_Energy_ev	-0.875125
PM7_Electrophilicity_ev	4.27458509498643
OPENEYE_Name	(3~{Z})-2-oxo-3-(3-oxoindolin-2-ylidene)indoline-5-sulfonic acid
SMILES	c1ccc2c(c1)C(=O)C(=C3c4cc(ccc4NC3=O)S(=O)(=O)O)N2
Canonical_SMILES	O=C1Nc2c(/C/1=C1/Nc3c(C1=O)cccc3)cc(cc2)S(=O)(=O)O
InChI	1/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/f/h18,21H
InChI_3D	1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-
AuxInfo	1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,13,15,14,16,17,18,19,20,21,22,23,24/E:(21,22,23)/F:1,2,3,4,6,5,7,12,8,9,10,11,13,15,14,16,17,18,19,20,23,21,22,24/E:(22,23)/CRV:24.6/rA:34nCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;w13s14;s13;s10s15;s11s16;d14;d16;;;;s12d21d22s23;s1;s2;s3;s4;s5;s6;s7;s17;s18;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;1.736,-.0012,0;4.8778,1.3171,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;2.6938,1.3169,0;5.8355,-.001,0;3.0028,-1.2636,0;4.569,-1.2635,0;4.2279,3.7363,0;6.1836,4.1551,0;4.9963,4.9235,0;5.2057,3.9457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;2.8483,1.7924,0;6.24,-.2948,0;4.5205,5.0773,0;
Duplicates	DB02519_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02519_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02519_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02519_t0.sdf