CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188946 (2530958)

Formula C₁₈H₁₇N₃O₅S

MW 387.41

InChIKey NCQRQCWTDLFDFT-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 4.29

PSA 124.11

MR 99.3769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.60865

PM7_Total_Energy_ev -4650.47524

PM7_Electronic_Energy_ev -36130.04432

PM7_Dipole_Debye 3.66715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 363.49

PM7_COSMO_Volue_cubic_ang 427.24

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 3.0787084482326397

OPENEYE_Name [4-[5-[methyl-(2-methyl-3-pyridyl)carbamoyl]-2-furyl]phenyl] sulfamate

SMILES c1cc(c(nc1)C)N(C(=O)c2ccc(o2)c3ccc(cc3)OS(=O)(=O)N)C

Canonical_SMILES O=C(N(c1cccnc1C)C)c1ccc(o1)c1ccc(cc1)OS(=O)(=O)N

InChI 1/C18H17N3O5S/c1-12-15(4-3-11-20-12)21(2)18(22)17-10-9-16(25-17)13-5-7-14(8-6-13)26-27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)/f/h19H2

InChI_3D 1S/C18H17N3O5S/c1-12-15(4-3-11-20-12)21(2)18(22)17-10-9-16(25-17)13-5-7-14(8-6-13)26-27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)

AuxInfo 1/1/N:17,18,1,4,2,3,5,6,7,8,9,15,10,12,11,13,14,16,20,19,21,22,23,24,25,26,27/E:(5,6)(7,8)(23,24)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1;s2d3;s4;s5d6;d7s10;d8;d11;s14;s15;;d9s15;;s11s16s18;d16;;;s13s14;s12;s20d23d24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s20;s20;/rC:-.8675,.4975,0;6.231,-1.2075,0;6.4067,-2.9336,0;;7.231,-1.1057,0;7.4068,-2.8318,0;4.3289,-3.0881,0;3.3499,-2.8771,0;-.8675,1.5027,0;5.8239,-2.121,0;.8675,.4975,0;7.824,-1.9173,0;4.8291,-2.2222,0;3.2456,-1.881,0;.8675,1.5027,0;2.3803,-1.3797,0;2.3856,2.3732,0;3.2485,.119,0;0,2.0104,0;10.3844,.0843,0;2.3818,-.3797,0;1.5136,-1.8784,0;10.8869,-1.2376,0;9.0625,-.4182,0;4.1644,-1.4746,0;9.565,-1.7401,0;9.9747,-.8279,0;-1.3001,.2469,0;5.9378,-.8025,0;6.2012,-3.3894,0;0,-.5,0;7.4345,-.649,0;7.6981,-3.2381,0;4.5316,-3.5452,0;2.9778,-3.211,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;10.0918,.4898,0;10.8818,.135,0;

Duplicates CHEMBL5188946

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188946.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188946.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188946.sdf

Formula	C₁₈H₁₇N₃O₅S
MW	387.41
InChIKey	NCQRQCWTDLFDFT-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	4.29
PSA	124.11
MR	99.3769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.60865
PM7_Total_Energy_ev	-4650.47524
PM7_Electronic_Energy_ev	-36130.04432
PM7_Dipole_Debye	3.66715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	363.49
PM7_COSMO_Volue_cubic_ang	427.24
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	3.0787084482326397
OPENEYE_Name	[4-[5-[methyl-(2-methyl-3-pyridyl)carbamoyl]-2-furyl]phenyl] sulfamate
SMILES	c1cc(c(nc1)C)N(C(=O)c2ccc(o2)c3ccc(cc3)OS(=O)(=O)N)C
Canonical_SMILES	O=C(N(c1cccnc1C)C)c1ccc(o1)c1ccc(cc1)OS(=O)(=O)N
InChI	1/C18H17N3O5S/c1-12-15(4-3-11-20-12)21(2)18(22)17-10-9-16(25-17)13-5-7-14(8-6-13)26-27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)/f/h19H2
InChI_3D	1S/C18H17N3O5S/c1-12-15(4-3-11-20-12)21(2)18(22)17-10-9-16(25-17)13-5-7-14(8-6-13)26-27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)
AuxInfo	1/1/N:17,18,1,4,2,3,5,6,7,8,9,15,10,12,11,13,14,16,20,19,21,22,23,24,25,26,27/E:(5,6)(7,8)(23,24)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1;s2d3;s4;s5d6;d7s10;d8;d11;s14;s15;;d9s15;;s11s16s18;d16;;;s13s14;s12;s20d23d24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s20;s20;/rC:-.8675,.4975,0;6.231,-1.2075,0;6.4067,-2.9336,0;;7.231,-1.1057,0;7.4068,-2.8318,0;4.3289,-3.0881,0;3.3499,-2.8771,0;-.8675,1.5027,0;5.8239,-2.121,0;.8675,.4975,0;7.824,-1.9173,0;4.8291,-2.2222,0;3.2456,-1.881,0;.8675,1.5027,0;2.3803,-1.3797,0;2.3856,2.3732,0;3.2485,.119,0;0,2.0104,0;10.3844,.0843,0;2.3818,-.3797,0;1.5136,-1.8784,0;10.8869,-1.2376,0;9.0625,-.4182,0;4.1644,-1.4746,0;9.565,-1.7401,0;9.9747,-.8279,0;-1.3001,.2469,0;5.9378,-.8025,0;6.2012,-3.3894,0;0,-.5,0;7.4345,-.649,0;7.6981,-3.2381,0;4.5316,-3.5452,0;2.9778,-3.211,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;10.0918,.4898,0;10.8818,.135,0;
Duplicates	CHEMBL5188946
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188946.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188946.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188946.sdf