CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187743 (2529675)

Formula C₁₉H₁₃N₃O₅S

MW 395.39

InChIKey GVESTLMSLRITRG-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.8381

PSA 136.71

MR 104.117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.64161

PM7_Total_Energy_ev -4719.79892

PM7_Electronic_Energy_ev -35085.04654

PM7_Dipole_Debye 7.33175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev -1.96

PM7_COSMO_Area_square_ang 366.12

PM7_COSMO_Volue_cubic_ang 413.08

PM7_Electron_Affinity_ev 1.96

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 7.666

PM7_Global_Hardness_ev 3.833

PM7_Global_Softness_ev 0.26089225150013046

PM7_Chemical_Potential_ev -5.793

PM7_Electronigativity_ev 5.793

PM7_Back_Donation_Energy_ev -0.95825

PM7_Electrophilicity_ev 4.377621836681451

OPENEYE_Name ~{N}-(1,3-dioxobenzo[de]isoquinolin-2-yl)-4-sulfamoyl-benzamide

SMILES c1cc2cccc3c2c(c1)C(=O)N(C3=O)NC(=O)c4ccc(cc4)S(=O)(=O)N

Canonical_SMILES O=C(c1ccc(cc1)S(=O)(=O)N)Nn1c(=O)c2cccc3c2c(c1=O)ccc3

InChI 1/C19H13N3O5S/c20-28(26,27)13-9-7-12(8-10-13)17(23)21-22-18(24)14-5-1-3-11-4-2-6-15(16(11)14)19(22)25/h1-10H,(H,21,23)(H2,20,26,27)/f/h21H,20H2

InChI_3D 1S/C19H13N3O5S/c20-28(26,27)13-9-7-12(8-10-13)17(23)21-22-18(24)14-5-1-3-11-4-2-6-15(16(11)14)19(22)25/h1-10H,(H,21,23)(H2,20,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,15,16,13,14,12,19,17,18,21,22,20,25,23,24,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(18,19)(24,25)(26,27)/F:m/E:m/CRV:28.6/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3s4;d11;d5s12;d6s12;s7d8;s9d10;s13;s14;s15;s17s18;;s19s20;d17;d18;d19;;;s16s21d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;.0574,6.0358,0;1.7923,6.0166,0;.0685,7.041,0;1.8034,7.0217,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.9193,5.5287,0;.9416,7.539,0;.8761,2.5245,0;2.6262,2.5061,0;.9083,4.5288,0;1.7576,3.0193,0;.9638,9.5389,0;1.7687,4.0192,0;.0145,3.032,0;3.4979,2.9961,0;.0367,4.0384,0;-.0472,8.55,0;1.9526,8.5279,0;.9527,8.539,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;-.378,5.79,0;2.2221,5.7612,0;-.3624,7.2945,0;2.2399,7.2656,0;.5336,9.7937,0;1.3995,9.7841,0;2.2044,4.2644,0;

Duplicates CHEMBL5187743

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187743.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187743.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187743.sdf

Formula	C₁₉H₁₃N₃O₅S
MW	395.39
InChIKey	GVESTLMSLRITRG-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.8381
PSA	136.71
MR	104.117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.64161
PM7_Total_Energy_ev	-4719.79892
PM7_Electronic_Energy_ev	-35085.04654
PM7_Dipole_Debye	7.33175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	-1.96
PM7_COSMO_Area_square_ang	366.12
PM7_COSMO_Volue_cubic_ang	413.08
PM7_Electron_Affinity_ev	1.96
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	7.666
PM7_Global_Hardness_ev	3.833
PM7_Global_Softness_ev	0.26089225150013046
PM7_Chemical_Potential_ev	-5.793
PM7_Electronigativity_ev	5.793
PM7_Back_Donation_Energy_ev	-0.95825
PM7_Electrophilicity_ev	4.377621836681451
OPENEYE_Name	~{N}-(1,3-dioxobenzo[de]isoquinolin-2-yl)-4-sulfamoyl-benzamide
SMILES	c1cc2cccc3c2c(c1)C(=O)N(C3=O)NC(=O)c4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	O=C(c1ccc(cc1)S(=O)(=O)N)Nn1c(=O)c2cccc3c2c(c1=O)ccc3
InChI	1/C19H13N3O5S/c20-28(26,27)13-9-7-12(8-10-13)17(23)21-22-18(24)14-5-1-3-11-4-2-6-15(16(11)14)19(22)25/h1-10H,(H,21,23)(H2,20,26,27)/f/h21H,20H2
InChI_3D	1S/C19H13N3O5S/c20-28(26,27)13-9-7-12(8-10-13)17(23)21-22-18(24)14-5-1-3-11-4-2-6-15(16(11)14)19(22)25/h1-10H,(H,21,23)(H2,20,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,15,16,13,14,12,19,17,18,21,22,20,25,23,24,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(18,19)(24,25)(26,27)/F:m/E:m/CRV:28.6/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3s4;d11;d5s12;d6s12;s7d8;s9d10;s13;s14;s15;s17s18;;s19s20;d17;d18;d19;;;s16s21d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;.0574,6.0358,0;1.7923,6.0166,0;.0685,7.041,0;1.8034,7.0217,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.9193,5.5287,0;.9416,7.539,0;.8761,2.5245,0;2.6262,2.5061,0;.9083,4.5288,0;1.7576,3.0193,0;.9638,9.5389,0;1.7687,4.0192,0;.0145,3.032,0;3.4979,2.9961,0;.0367,4.0384,0;-.0472,8.55,0;1.9526,8.5279,0;.9527,8.539,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;-.378,5.79,0;2.2221,5.7612,0;-.3624,7.2945,0;2.2399,7.2656,0;.5336,9.7937,0;1.3995,9.7841,0;2.2044,4.2644,0;
Duplicates	CHEMBL5187743
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187743.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187743.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187743.sdf