CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112200_s0 (13361)

Formula C₁₉H₃₃N₃O₆S

MW 431.55

InChIKey RVRXGFXYFFQPPA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.6807

PSA 121.47

MR 116.719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.40262

PM7_Total_Energy_ev -5287.88781

PM7_Electronic_Energy_ev -48075.68951

PM7_Dipole_Debye 6.60499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev 0.156

PM7_COSMO_Area_square_ang 425.97

PM7_COSMO_Volue_cubic_ang 526.19

PM7_Electron_Affinity_ev -0.156

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 9.808

PM7_Global_Hardness_ev 4.904

PM7_Global_Softness_ev 0.2039151712887439

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -1.226

PM7_Electrophilicity_ev 2.2984812398042416

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-1-[(3~{a}~{S},6~{S},6~{a}~{R})-6-ethyl-4-methylsulfonyl-5-oxo-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole-1-carbonyl]-2-methyl-propyl]carbamate

SMILES C1(=O)C(C2C(N1S(=O)(=O)C)CCN2C(=O)C(C(C)C)NC(=O)OC(C)(C)C)CC

Canonical_SMILES CC[C@H]1[C@H]2N(CC[C@@H]2N(C1=O)S(=O)(=O)C)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C

InChI 1/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/f/h20H

InChI_3D 1S/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/t12-,13-,14-,15+/m0/s1

AuxInfo 1/1/N:9,10,11,12,13,14,15,16,4,5,18,6,7,17,8,1,2,3,19,22,21,20,23,24,25,26,27,28,29/E:(2,3)(4,5,6)(26,27)/F:m/E:m/CRV:29.6/rA:62cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s4;s6s7;;;;;;;;s6s9;s2;s10s11s17;s12s13s14;s1s7;s2s5s8;s3s17;d1;d2;d3;;;s3s19;s15s20d26d27;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;/rC:-2.4914,.8227,0;.3198,2.5773,0;1.8379,4.4286,0;;.5952,.8106,0;-1.8998,1.629,0;-.9547,.3156,0;-.9501,1.3157,0;-4.275,3.015,0;2.4825,2.0094,0;3.2558,3.1935,0;3.1222,6.7417,0;3.0446,5.3296,0;1.7101,6.8193,0;-3.1703,-.6252,0;-3.4113,2.511,0;1.2984,2.7827,0;2.2771,2.9881,0;2.3773,6.0745,0;-1.9073,.011,0;.0083,1.627,0;1.093,3.7613,0;-3.4914,.8273,0;-.3475,3.3221,0;2.7881,4.1171,0;-1.2711,-1.252,0;-2.5341,-1.8882,0;1.6325,5.4072,0;-2.2207,-.9386,0;.4317,-.2522,0;-.2057,-.4557,0;.9685,1.1433,0;.9651,.4742,0;-1.6944,2.0848,0;-.9571,-.1844,0;-.949,1.8157,0;-4.527,2.5831,0;-4.023,3.4468,0;-4.7068,3.267,0;1.9932,1.9067,0;2.9719,2.1121,0;2.5852,1.5201,0;3.3585,2.7041,0;3.1531,3.6828,0;3.7451,3.2962,0;2.7886,7.1141,0;3.4558,6.3693,0;3.4946,7.0753,0;3.417,5.6632,0;2.6721,4.996,0;3.3782,4.9572,0;1.3377,6.4857,0;2.0825,7.1529,0;1.3765,7.1918,0;-3.327,-1.1,0;-3.0136,-.1504,0;-3.6451,-.4685,0;-3.6633,2.0791,0;-3.1593,2.9428,0;1.4011,2.2933,0;2.1744,3.4774,0;.6179,3.9171,0;

Duplicates CHEMBL112200_s0;CHEMBL326331;CHEMBL419930

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112200_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112200_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112200_s0.sdf

Formula	C₁₉H₃₃N₃O₆S
MW	431.55
InChIKey	RVRXGFXYFFQPPA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.6807
PSA	121.47
MR	116.719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.40262
PM7_Total_Energy_ev	-5287.88781
PM7_Electronic_Energy_ev	-48075.68951
PM7_Dipole_Debye	6.60499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	0.156
PM7_COSMO_Area_square_ang	425.97
PM7_COSMO_Volue_cubic_ang	526.19
PM7_Electron_Affinity_ev	-0.156
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	9.808
PM7_Global_Hardness_ev	4.904
PM7_Global_Softness_ev	0.2039151712887439
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-1.226
PM7_Electrophilicity_ev	2.2984812398042416
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-[(3~{a}~{S},6~{S},6~{a}~{R})-6-ethyl-4-methylsulfonyl-5-oxo-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	C1(=O)C(C2C(N1S(=O)(=O)C)CCN2C(=O)C(C(C)C)NC(=O)OC(C)(C)C)CC
Canonical_SMILES	CC[C@H]1[C@H]2N(CC[C@@H]2N(C1=O)S(=O)(=O)C)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI	1/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/f/h20H
InChI_3D	1S/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/t12-,13-,14-,15+/m0/s1
AuxInfo	1/1/N:9,10,11,12,13,14,15,16,4,5,18,6,7,17,8,1,2,3,19,22,21,20,23,24,25,26,27,28,29/E:(2,3)(4,5,6)(26,27)/F:m/E:m/CRV:29.6/rA:62cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s4;s6s7;;;;;;;;s6s9;s2;s10s11s17;s12s13s14;s1s7;s2s5s8;s3s17;d1;d2;d3;;;s3s19;s15s20d26d27;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;/rC:-2.4914,.8227,0;.3198,2.5773,0;1.8379,4.4286,0;;.5952,.8106,0;-1.8998,1.629,0;-.9547,.3156,0;-.9501,1.3157,0;-4.275,3.015,0;2.4825,2.0094,0;3.2558,3.1935,0;3.1222,6.7417,0;3.0446,5.3296,0;1.7101,6.8193,0;-3.1703,-.6252,0;-3.4113,2.511,0;1.2984,2.7827,0;2.2771,2.9881,0;2.3773,6.0745,0;-1.9073,.011,0;.0083,1.627,0;1.093,3.7613,0;-3.4914,.8273,0;-.3475,3.3221,0;2.7881,4.1171,0;-1.2711,-1.252,0;-2.5341,-1.8882,0;1.6325,5.4072,0;-2.2207,-.9386,0;.4317,-.2522,0;-.2057,-.4557,0;.9685,1.1433,0;.9651,.4742,0;-1.6944,2.0848,0;-.9571,-.1844,0;-.949,1.8157,0;-4.527,2.5831,0;-4.023,3.4468,0;-4.7068,3.267,0;1.9932,1.9067,0;2.9719,2.1121,0;2.5852,1.5201,0;3.3585,2.7041,0;3.1531,3.6828,0;3.7451,3.2962,0;2.7886,7.1141,0;3.4558,6.3693,0;3.4946,7.0753,0;3.417,5.6632,0;2.6721,4.996,0;3.3782,4.9572,0;1.3377,6.4857,0;2.0825,7.1529,0;1.3765,7.1918,0;-3.327,-1.1,0;-3.0136,-.1504,0;-3.6451,-.4685,0;-3.6633,2.0791,0;-3.1593,2.9428,0;1.4011,2.2933,0;2.1744,3.4774,0;.6179,3.9171,0;
Duplicates	CHEMBL112200_s0;CHEMBL326331;CHEMBL419930
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112200_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112200_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112200_s0.sdf