CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196628 (2539441)

Formula C₁₉H₁₃N₃O₅S

MW 395.39

InChIKey UFZVQNQUAVBRPE-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 3

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 2.96

PSA 140.47

MR 103.5

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.58019

PM7_Total_Energy_ev -4719.14494

PM7_Electronic_Energy_ev -36513.41343

PM7_Dipole_Debye 6.52154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -1.972

PM7_COSMO_Area_square_ang 355.19

PM7_COSMO_Volue_cubic_ang 416.91

PM7_Electron_Affinity_ev 1.972

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -5.774

PM7_Electronigativity_ev 5.774

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 4.384412940557601

OPENEYE_Name 4-(10,13-dioxo-11,12-diazatricyclo[7.4.1.0^{5,14}]tetradeca-1,3,5(14),6,8-pentaene-11-carbonyl)benzenesulfonamide

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

Canonical_SMILES O=c1[nH]n(C(=O)c2ccc(cc2)S(=O)(=O)N)c(=O)c2c3c1cccc3ccc2

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,15,16,13,14,12,17,19,18,22,20,21,23,25,24,26,27,28/E:(7,8)(9,10)(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;s17;s18s19s20;;d17;d18;d19;;;s16s22d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;/rC:4.4908,-3.4802,0;1.7825,-5.6401,0;4.1255,-4.4111,0;2.7713,-5.491,0;3.8673,-2.6984,0;1.159,-4.8583,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.1367,-4.5602,0;2.5132,-3.7783,0;2.8785,-2.8475,0;1.5243,-3.9274,0;;0,2.0104,0;2.3785,-1.9814,0;.7913,-3.2472,0;0,-1.75,0;1.3897,-1.8324,0;.866,-2.25,0;0,4.0104,0;2.9418,-1.1552,0;-.1396,-3.6125,0;-.866,-2.25,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;4.9853,-3.4057,0;1.5998,-6.1055,0;4.4372,-4.802,0;3.0831,-5.882,0;4.05,-2.233,0;.6646,-4.9328,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2423,-1.3546,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates CHEMBL5196628

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196628.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196628.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196628.sdf

Formula	C₁₉H₁₃N₃O₅S
MW	395.39
InChIKey	UFZVQNQUAVBRPE-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	3
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	2.96
PSA	140.47
MR	103.5
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.58019
PM7_Total_Energy_ev	-4719.14494
PM7_Electronic_Energy_ev	-36513.41343
PM7_Dipole_Debye	6.52154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-1.972
PM7_COSMO_Area_square_ang	355.19
PM7_COSMO_Volue_cubic_ang	416.91
PM7_Electron_Affinity_ev	1.972
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-5.774
PM7_Electronigativity_ev	5.774
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	4.384412940557601
OPENEYE_Name	4-(10,13-dioxo-11,12-diazatricyclo[7.4.1.0^{5,14}]tetradeca-1,3,5(14),6,8-pentaene-11-carbonyl)benzenesulfonamide
SMILES	c1cc2cccc3c2c(c1)C(=O)NN(C3=O)C(=O)c4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	O=c1[nH]n(C(=O)c2ccc(cc2)S(=O)(=O)N)c(=O)c2c3c1cccc3ccc2
InChI	1/C19H13N3O5S/c20-28(26,27)13-9-7-12(8-10-13)18(24)22-19(25)15-6-2-4-11-3-1-5-14(16(11)15)17(23)21-22/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)18(24)22-19(25)15-6-2-4-11-3-1-5-14(16(11)15)17(23)21-22/h1-10H,(H,21,23)(H2,20,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,15,16,13,14,12,17,19,18,22,20,21,23,25,24,26,27,28/E:(7,8)(9,10)(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;s17;s18s19s20;;d17;d18;d19;;;s16s22d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;/rC:4.4908,-3.4802,0;1.7825,-5.6401,0;4.1255,-4.4111,0;2.7713,-5.491,0;3.8673,-2.6984,0;1.159,-4.8583,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.1367,-4.5602,0;2.5132,-3.7783,0;2.8785,-2.8475,0;1.5243,-3.9274,0;;0,2.0104,0;2.3785,-1.9814,0;.7913,-3.2472,0;0,-1.75,0;1.3897,-1.8324,0;.866,-2.25,0;0,4.0104,0;2.9418,-1.1552,0;-.1396,-3.6125,0;-.866,-2.25,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;4.9853,-3.4057,0;1.5998,-6.1055,0;4.4372,-4.802,0;3.0831,-5.882,0;4.05,-2.233,0;.6646,-4.9328,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2423,-1.3546,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	CHEMBL5196628
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196628.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196628.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196628.sdf