CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188490 (2530480)

Formula C₂₀H₂₀N₄O₄S₂

MW 444.52

InChIKey QPDNLXVQPDAUDO-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.9772

PSA 147.87

MR 114.086

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.27311

PM7_Total_Energy_ev -5003.24336

PM7_Electronic_Energy_ev -43634.86614

PM7_Dipole_Debye 4.60557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -2.384

PM7_COSMO_Area_square_ang 389.73

PM7_COSMO_Volue_cubic_ang 491.88

PM7_Electron_Affinity_ev 2.384

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 6.536

PM7_Global_Hardness_ev 3.268

PM7_Global_Softness_ev 0.30599755201958384

PM7_Chemical_Potential_ev -5.652

PM7_Electronigativity_ev 5.652

PM7_Back_Donation_Energy_ev -0.817

PM7_Electrophilicity_ev 4.887561811505508

OPENEYE_Name 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-methylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]urea

SMILES c1cc(c2c(c1SC)non2)S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4

Canonical_SMILES CSc1ccc(c2c1non2)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2c1CCC2

InChI 1/C20H20N4O4S2/c1-29-15-8-9-16(19-18(15)22-28-23-19)30(26,27)24-20(25)21-17-13-6-2-4-11(13)10-12-5-3-7-14(12)17/h8-10H,2-7H2,1H3,(H2,21,24,25)/f/h21,24H

InChI_3D 1S/C20H20N4O4S2/c1-29-15-8-9-16(19-18(15)22-28-23-19)30(26,27)24-20(25)21-17-13-6-2-4-11(13)10-12-5-3-7-14(12)17/h8-10H,2-7H2,1H3,(H2,21,24,25)

AuxInfo 1/1/N:20,18,19,14,15,16,17,1,2,3,4,5,6,7,11,12,10,8,9,13,23,21,22,24,25,26,27,28,29,30/E:(2,3)(4,5)(6,7)(11,12)(13,14)(26,27)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s3;s4;d5;;s8;d6s7;d1s8;d2s9;;s4;s5;s6;s7;s14s16;s15s17;;d8;d9;s10s13;s13;d13;;;s21s22;s11s20;s12s24d26d27;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s23;s24;/rC:;0,-1.0058,0;4.9857,-6.8895,0;4.9871,-5.8872,0;4.1111,-7.3847,0;4.1129,-5.3796,0;3.2455,-6.8821,0;1.736,0,0;1.736,-1.0071,0;3.2471,-5.88,0;.868,.5079,0;.868,-1.5037,0;1.7326,-4.0042,0;5.7399,-5.2128,0;3.9004,-8.3632,0;4.3257,-4.3916,0;2.5,-7.5499,0;5.331,-4.2883,0;2.9048,-8.4654,0;1.734,2.0079,0;2.6938,.311,0;2.6938,-1.3184,0;1.7321,-5.0042,0;.8669,-3.5037,0;2.5989,-3.5047,0;1.8674,-2.5043,0;-.1326,-2.5031,0;3.2858,-.5036,0;.868,1.5079,0;.8674,-2.5037,0;-.4337,.2487,0;-.4327,-1.2564,0;5.4175,-7.1416,0;6.1735,-4.9639,0;6.0327,-5.618,0;4.3975,-8.4167,0;3.8991,-8.8632,0;3.8286,-4.3381,0;4.3269,-3.8916,0;2.0664,-7.7988,0;2.2072,-7.1446,0;5.2282,-3.799,0;5.8069,-4.1349,0;3.0076,-8.9548,0;2.4289,-8.6188,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;1.2989,-5.2539,0;.4337,-3.7535,0;

Duplicates CHEMBL5188490

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188490.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188490.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188490.sdf

Formula	C₂₀H₂₀N₄O₄S₂
MW	444.52
InChIKey	QPDNLXVQPDAUDO-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.9772
PSA	147.87
MR	114.086
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.27311
PM7_Total_Energy_ev	-5003.24336
PM7_Electronic_Energy_ev	-43634.86614
PM7_Dipole_Debye	4.60557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-2.384
PM7_COSMO_Area_square_ang	389.73
PM7_COSMO_Volue_cubic_ang	491.88
PM7_Electron_Affinity_ev	2.384
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	6.536
PM7_Global_Hardness_ev	3.268
PM7_Global_Softness_ev	0.30599755201958384
PM7_Chemical_Potential_ev	-5.652
PM7_Electronigativity_ev	5.652
PM7_Back_Donation_Energy_ev	-0.817
PM7_Electrophilicity_ev	4.887561811505508
OPENEYE_Name	1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-methylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]urea
SMILES	c1cc(c2c(c1SC)non2)S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4
Canonical_SMILES	CSc1ccc(c2c1non2)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2c1CCC2
InChI	1/C20H20N4O4S2/c1-29-15-8-9-16(19-18(15)22-28-23-19)30(26,27)24-20(25)21-17-13-6-2-4-11(13)10-12-5-3-7-14(12)17/h8-10H,2-7H2,1H3,(H2,21,24,25)/f/h21,24H
InChI_3D	1S/C20H20N4O4S2/c1-29-15-8-9-16(19-18(15)22-28-23-19)30(26,27)24-20(25)21-17-13-6-2-4-11(13)10-12-5-3-7-14(12)17/h8-10H,2-7H2,1H3,(H2,21,24,25)
AuxInfo	1/1/N:20,18,19,14,15,16,17,1,2,3,4,5,6,7,11,12,10,8,9,13,23,21,22,24,25,26,27,28,29,30/E:(2,3)(4,5)(6,7)(11,12)(13,14)(26,27)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s3;s4;d5;;s8;d6s7;d1s8;d2s9;;s4;s5;s6;s7;s14s16;s15s17;;d8;d9;s10s13;s13;d13;;;s21s22;s11s20;s12s24d26d27;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s23;s24;/rC:;0,-1.0058,0;4.9857,-6.8895,0;4.9871,-5.8872,0;4.1111,-7.3847,0;4.1129,-5.3796,0;3.2455,-6.8821,0;1.736,0,0;1.736,-1.0071,0;3.2471,-5.88,0;.868,.5079,0;.868,-1.5037,0;1.7326,-4.0042,0;5.7399,-5.2128,0;3.9004,-8.3632,0;4.3257,-4.3916,0;2.5,-7.5499,0;5.331,-4.2883,0;2.9048,-8.4654,0;1.734,2.0079,0;2.6938,.311,0;2.6938,-1.3184,0;1.7321,-5.0042,0;.8669,-3.5037,0;2.5989,-3.5047,0;1.8674,-2.5043,0;-.1326,-2.5031,0;3.2858,-.5036,0;.868,1.5079,0;.8674,-2.5037,0;-.4337,.2487,0;-.4327,-1.2564,0;5.4175,-7.1416,0;6.1735,-4.9639,0;6.0327,-5.618,0;4.3975,-8.4167,0;3.8991,-8.8632,0;3.8286,-4.3381,0;4.3269,-3.8916,0;2.0664,-7.7988,0;2.2072,-7.1446,0;5.2282,-3.799,0;5.8069,-4.1349,0;3.0076,-8.9548,0;2.4289,-8.6188,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;1.2989,-5.2539,0;.4337,-3.7535,0;
Duplicates	CHEMBL5188490
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188490.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188490.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188490.sdf