CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03890_p0 (4185)

Formula C₁₉H₃₃N₃O₄S

MW 399.55

InChIKey BSBJWRKWANAVRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.3658

PSA 95.17

MR 114.533

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.19191

PM7_Total_Energy_ev -4695.84666

PM7_Electronic_Energy_ev -41019.74267

PM7_Dipole_Debye 6.84195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev 0.184

PM7_COSMO_Area_square_ang 414.79

PM7_COSMO_Volue_cubic_ang 494.66

PM7_Electron_Affinity_ev -0.184

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 9.014

PM7_Global_Hardness_ev 4.507

PM7_Global_Softness_ev 0.2218770800976259

PM7_Chemical_Potential_ev -4.323

PM7_Electronigativity_ev 4.323

PM7_Back_Donation_Energy_ev -1.12675

PM7_Electrophilicity_ev 2.0732559352118924

OPENEYE_Name ~{N}-[(2~{S},3~{R})-2-[(1~{S})-1-formyl-2-methyl-propyl]-1-[(~{E})-4-(1-piperidyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide

SMILES C(=CCN1CCCCC1)C(=O)N2CCC(C2C(C=O)C(C)C)NS(=O)(=O)C

Canonical_SMILES O=C[C@H]([C@H]1[C@@H](CCN1C(=O)/C=C/CN1CCCCC1)NS(=O)(=O)C)C(C)C

InChI 1/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3

InChI_3D 1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1

AuxInfo 1/0/N:14,15,16,5,6,7,2,1,8,9,10,17,11,3,19,18,12,4,13,22,21,20,23,24,25,26,27/E:(1,2)(5,6)(10,11)(25,26)/CRV:27.6/rA:60cCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;;s5;s5;;s6;s7;s8;s8;s12;;;;s2;s3s13;s14s15s18;s4s11s13;s9s10s17;s12;d3;d4;;;s16s22d25d26;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s22;/rC:.866,4.5104,0;0,4.0104,0;.0916,8.0138,0;.866,5.5104,0;;-.8675,.4975,0;.8675,.4975,0;3.3189,6.3456,0;-.8675,1.5027,0;.8675,1.5027,0;2.6467,5.6053,0;2.8195,7.2137,0;1.839,7.0093,0;-.9136,6.0164,0;-1.911,7.019,0;3.8564,9.6478,0;0,3.0104,0;.089,7.0138,0;-.911,7.0164,0;1.732,6.0104,0;0,2.0104,0;2.5134,8.1657,0;-.7732,8.5161,0;0,6.0104,0;2.4439,9.5782,0;3.9259,8.2353,0;3.1849,8.9067,0;1.299,4.2604,0;-.433,4.2604,0;.5252,8.2627,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.7241,6.6385,0;3.6522,5.9729,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.0506,5.3105,0;2.3967,5.1723,0;3.2767,7.416,0;1.7883,7.5067,0;-.4136,6.0151,0;-1.4136,6.0177,0;-.9149,5.5164,0;-1.9123,6.519,0;-1.9097,7.519,0;-2.411,7.0203,0;4.2269,9.312,0;3.4858,9.9835,0;4.1921,10.0183,0;.5,3.0104,0;-.5,3.0104,0;.0877,6.5138,0;-.9097,7.5164,0;2.0247,8.2712,0;

Duplicates DB03890_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03890_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03890_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03890_p0.sdf

Formula	C₁₉H₃₃N₃O₄S
MW	399.55
InChIKey	BSBJWRKWANAVRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.3658
PSA	95.17
MR	114.533
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.19191
PM7_Total_Energy_ev	-4695.84666
PM7_Electronic_Energy_ev	-41019.74267
PM7_Dipole_Debye	6.84195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	0.184
PM7_COSMO_Area_square_ang	414.79
PM7_COSMO_Volue_cubic_ang	494.66
PM7_Electron_Affinity_ev	-0.184
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	9.014
PM7_Global_Hardness_ev	4.507
PM7_Global_Softness_ev	0.2218770800976259
PM7_Chemical_Potential_ev	-4.323
PM7_Electronigativity_ev	4.323
PM7_Back_Donation_Energy_ev	-1.12675
PM7_Electrophilicity_ev	2.0732559352118924
OPENEYE_Name	~{N}-[(2~{S},3~{R})-2-[(1~{S})-1-formyl-2-methyl-propyl]-1-[(~{E})-4-(1-piperidyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide
SMILES	C(=CCN1CCCCC1)C(=O)N2CCC(C2C(C=O)C(C)C)NS(=O)(=O)C
Canonical_SMILES	O=C[C@H]([C@H]1[C@@H](CCN1C(=O)/C=C/CN1CCCCC1)NS(=O)(=O)C)C(C)C
InChI	1/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3
InChI_3D	1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1
AuxInfo	1/0/N:14,15,16,5,6,7,2,1,8,9,10,17,11,3,19,18,12,4,13,22,21,20,23,24,25,26,27/E:(1,2)(5,6)(10,11)(25,26)/CRV:27.6/rA:60cCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;;s5;s5;;s6;s7;s8;s8;s12;;;;s2;s3s13;s14s15s18;s4s11s13;s9s10s17;s12;d3;d4;;;s16s22d25d26;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s22;/rC:.866,4.5104,0;0,4.0104,0;.0916,8.0138,0;.866,5.5104,0;;-.8675,.4975,0;.8675,.4975,0;3.3189,6.3456,0;-.8675,1.5027,0;.8675,1.5027,0;2.6467,5.6053,0;2.8195,7.2137,0;1.839,7.0093,0;-.9136,6.0164,0;-1.911,7.019,0;3.8564,9.6478,0;0,3.0104,0;.089,7.0138,0;-.911,7.0164,0;1.732,6.0104,0;0,2.0104,0;2.5134,8.1657,0;-.7732,8.5161,0;0,6.0104,0;2.4439,9.5782,0;3.9259,8.2353,0;3.1849,8.9067,0;1.299,4.2604,0;-.433,4.2604,0;.5252,8.2627,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.7241,6.6385,0;3.6522,5.9729,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.0506,5.3105,0;2.3967,5.1723,0;3.2767,7.416,0;1.7883,7.5067,0;-.4136,6.0151,0;-1.4136,6.0177,0;-.9149,5.5164,0;-1.9123,6.519,0;-1.9097,7.519,0;-2.411,7.0203,0;4.2269,9.312,0;3.4858,9.9835,0;4.1921,10.0183,0;.5,3.0104,0;-.5,3.0104,0;.0877,6.5138,0;-.9097,7.5164,0;2.0247,8.2712,0;
Duplicates	DB03890_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03890_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03890_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03890_p0.sdf