CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193738_s0 (2536276)

Formula C₁₉H₃₁N₃O₅S

MW 413.53

InChIKey SHYWOOQEZIIEIV-QXYMKYIANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.495

PSA 135.97

MR 107.602

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.0015

PM7_Total_Energy_ev -4965.93462

PM7_Electronic_Energy_ev -44662.56197

PM7_Dipole_Debye 4.95655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -0.308

PM7_COSMO_Area_square_ang 396.24

PM7_COSMO_Volue_cubic_ang 531.32

PM7_Electron_Affinity_ev 0.308

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 9.387

PM7_Global_Hardness_ev 4.6935

PM7_Global_Softness_ev 0.2130606157451795

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -1.173375

PM7_Electrophilicity_ev 2.664855891126025

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{R},2~{R})-2-methyl-1-[2-(4-sulfamoylphenyl)ethylcarbamoyl]butyl]carbamate

SMILES c1cc(ccc1CCNC(=O)C(C(C)CC)NC(=O)OC(C)(C)C)S(=O)(=O)N

Canonical_SMILES CC[C@H]([C@H](C(=O)NCCc1ccc(cc1)S(=O)(=O)N)NC(=O)OC(C)(C)C)C

InChI 1/C19H31N3O5S/c1-6-13(2)16(22-18(24)27-19(3,4)5)17(23)21-12-11-14-7-9-15(10-8-14)28(20,25)26/h7-10,13,16H,6,11-12H2,1-5H3,(H,21,23)(H,22,24)(H2,20,25,26)/f/h21-22H,20H2

InChI_3D 1S/C19H31N3O5S/c1-6-13(2)16(22-18(24)27-19(3,4)5)17(23)21-12-11-14-7-9-15(10-8-14)28(20,25)26/h7-10,13,16H,6,11-12H2,1-5H3,(H,21,23)(H,22,24)(H2,20,25,26)/t13-,16-/m1/s1

AuxInfo 1/1/N:9,10,11,12,13,15,1,2,3,4,14,16,18,5,6,17,7,8,19,20,21,22,23,24,25,26,27,28/E:(3,4,5)(7,8)(9,10)(25,26)/F:m/E:m/CRV:28.6/rA:59cCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;s9;s14;s7;s10s15s17;s11s12s13;;s7s16;s8s17;d7;d8;;;s8s19;s6s20d25d26;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-3.5,0;-3.2321,-3.866,0;-4.3301,-1.5,0;-2.0981,-1.634,0;-5.7321,-4.7321,0;-4.7321,-3.7321,0;-4.7321,-5.7321,0;0,-1,0;-3.4641,-2,0;0,-2,0;-1.7321,-3,0;-2.5981,-2.5,0;-4.7321,-4.7321,0;0,4.0104,0;0,-3,0;-2.2321,-3.866,0;-.866,-4.5,0;-3.7321,-3,0;-1,3.0104,0;1,3.0104,0;-3.7321,-4.7321,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5801,-1.933,0;-4.7631,-1.25,0;-4.0801,-1.067,0;-1.6651,-1.884,0;-2.5311,-1.384,0;-1.8481,-1.201,0;-5.7321,-5.2321,0;-5.7321,-4.2321,0;-6.2321,-4.7321,0;-5.2321,-3.7321,0;-4.2321,-3.7321,0;-4.7321,-3.2321,0;-4.2321,-5.7321,0;-5.2321,-5.7321,0;-4.7321,-6.2321,0;.5,-1,0;-.5,-1,0;-3.2141,-1.567,0;-3.7141,-2.433,0;-.5,-2,0;.5,-2,0;-1.4821,-2.567,0;-2.8481,-2.933,0;-.433,4.2604,0;.433,4.2604,0;.433,-3.25,0;-1.9821,-4.299,0;

Duplicates CHEMBL5193738_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193738_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193738_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193738_s0.sdf

Formula	C₁₉H₃₁N₃O₅S
MW	413.53
InChIKey	SHYWOOQEZIIEIV-QXYMKYIANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.495
PSA	135.97
MR	107.602
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.0015
PM7_Total_Energy_ev	-4965.93462
PM7_Electronic_Energy_ev	-44662.56197
PM7_Dipole_Debye	4.95655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-0.308
PM7_COSMO_Area_square_ang	396.24
PM7_COSMO_Volue_cubic_ang	531.32
PM7_Electron_Affinity_ev	0.308
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	9.387
PM7_Global_Hardness_ev	4.6935
PM7_Global_Softness_ev	0.2130606157451795
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-1.173375
PM7_Electrophilicity_ev	2.664855891126025
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R},2~{R})-2-methyl-1-[2-(4-sulfamoylphenyl)ethylcarbamoyl]butyl]carbamate
SMILES	c1cc(ccc1CCNC(=O)C(C(C)CC)NC(=O)OC(C)(C)C)S(=O)(=O)N
Canonical_SMILES	CC[C@H]([C@H](C(=O)NCCc1ccc(cc1)S(=O)(=O)N)NC(=O)OC(C)(C)C)C
InChI	1/C19H31N3O5S/c1-6-13(2)16(22-18(24)27-19(3,4)5)17(23)21-12-11-14-7-9-15(10-8-14)28(20,25)26/h7-10,13,16H,6,11-12H2,1-5H3,(H,21,23)(H,22,24)(H2,20,25,26)/f/h21-22H,20H2
InChI_3D	1S/C19H31N3O5S/c1-6-13(2)16(22-18(24)27-19(3,4)5)17(23)21-12-11-14-7-9-15(10-8-14)28(20,25)26/h7-10,13,16H,6,11-12H2,1-5H3,(H,21,23)(H,22,24)(H2,20,25,26)/t13-,16-/m1/s1
AuxInfo	1/1/N:9,10,11,12,13,15,1,2,3,4,14,16,18,5,6,17,7,8,19,20,21,22,23,24,25,26,27,28/E:(3,4,5)(7,8)(9,10)(25,26)/F:m/E:m/CRV:28.6/rA:59cCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;s9;s14;s7;s10s15s17;s11s12s13;;s7s16;s8s17;d7;d8;;;s8s19;s6s20d25d26;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-3.5,0;-3.2321,-3.866,0;-4.3301,-1.5,0;-2.0981,-1.634,0;-5.7321,-4.7321,0;-4.7321,-3.7321,0;-4.7321,-5.7321,0;0,-1,0;-3.4641,-2,0;0,-2,0;-1.7321,-3,0;-2.5981,-2.5,0;-4.7321,-4.7321,0;0,4.0104,0;0,-3,0;-2.2321,-3.866,0;-.866,-4.5,0;-3.7321,-3,0;-1,3.0104,0;1,3.0104,0;-3.7321,-4.7321,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5801,-1.933,0;-4.7631,-1.25,0;-4.0801,-1.067,0;-1.6651,-1.884,0;-2.5311,-1.384,0;-1.8481,-1.201,0;-5.7321,-5.2321,0;-5.7321,-4.2321,0;-6.2321,-4.7321,0;-5.2321,-3.7321,0;-4.2321,-3.7321,0;-4.7321,-3.2321,0;-4.2321,-5.7321,0;-5.2321,-5.7321,0;-4.7321,-6.2321,0;.5,-1,0;-.5,-1,0;-3.2141,-1.567,0;-3.7141,-2.433,0;-.5,-2,0;.5,-2,0;-1.4821,-2.567,0;-2.8481,-2.933,0;-.433,4.2604,0;.433,4.2604,0;.433,-3.25,0;-1.9821,-4.299,0;
Duplicates	CHEMBL5193738_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193738_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193738_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193738_s0.sdf