CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03890_p7 (4186)

Formula C₁₉H₃₄N₃O₄S

MW 400.56

InChIKey BSBJWRKWANAVRQ-COCQVLELNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.58

PSA 96.37

MR 115.495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.34506

PM7_Total_Energy_ev -4703.27668

PM7_Electronic_Energy_ev -41395.62725

PM7_Dipole_Debye 21.69421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.752

PM7_LUMO_Energy_ev -3.985

PM7_COSMO_Area_square_ang 415.68

PM7_COSMO_Volue_cubic_ang 501.81

PM7_Electron_Affinity_ev 3.985

PM7_Ionization_Energy_ev 11.752

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -7.8685

PM7_Electronigativity_ev 7.8685

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 7.971326413029484

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

SMILES C(=CC[NH+]1CCCCC1)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/C[NH+]1CCCCC1)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/p+1/fC19H34N3O4S/h21H/q+1

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/p+1/b8-7+/t16-,17+,19-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:27.6/rA:61cCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-1.4316,5.0539,0;-1.7718,4.1135,0;2.2749,6.3499,0;-.4472,5.2295,0;;-.8675,.4975,0;.8675,.4975,0;.1995,8.4962,0;-.8675,1.5027,0;.8675,1.5027,0;-.4113,7.7045,0;1.1418,8.1569,0;1.1127,7.1558,0;2.453,5.3659,0;1.6471,4.2038,0;3.356,9.6051,0;-1.1275,3.3488,0;1.2909,6.1718,0;1.469,5.1878,0;.1481,6.8751,0;0,2.0104,0;2.1327,8.0228,0;2.9211,5.5868,0;.1971,4.4647,0;3.5355,8.2023,0;1.9532,9.4256,0;2.7444,8.814,0;-1.7538,5.4363,0;-2.264,4.0257,0;2.4437,6.8205,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.4167,8.9465,0;-.2259,8.7589,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7724,8.0503,0;-.7937,7.3823,0;1.2606,8.6426,0;1.6113,7.1933,0;2.3639,5.8579,0;2.5421,4.8739,0;2.945,5.455,0;2.1391,4.2928,0;1.1551,4.1147,0;1.7362,3.7118,0;2.9604,9.9109,0;3.7516,9.2993,0;3.6618,10.0007,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7989,6.0827,0;.977,5.0987,0;2.3224,7.5602,0;.3221,2.3928,0;

Duplicates DB03890_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03890_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03890_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03890_p7.sdf

Formula	C₁₉H₃₄N₃O₄S
MW	400.56
InChIKey	BSBJWRKWANAVRQ-COCQVLELNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.58
PSA	96.37
MR	115.495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.34506
PM7_Total_Energy_ev	-4703.27668
PM7_Electronic_Energy_ev	-41395.62725
PM7_Dipole_Debye	21.69421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.752
PM7_LUMO_Energy_ev	-3.985
PM7_COSMO_Area_square_ang	415.68
PM7_COSMO_Volue_cubic_ang	501.81
PM7_Electron_Affinity_ev	3.985
PM7_Ionization_Energy_ev	11.752
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-7.8685
PM7_Electronigativity_ev	7.8685
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	7.971326413029484
OPENEYE_Name	~{N}-[(2~{S},3~{R})-2-[(1~{S})-1-formyl-2-methyl-propyl]-1-[(~{E})-4-piperidin-1-ium-1-ylbut-2-enoyl]pyrrolidin-3-yl]methanesulfonamide
SMILES	C(=CC[NH+]1CCCCC1)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/C[NH+]1CCCCC1)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/p+1/fC19H34N3O4S/h21H/q+1
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/p+1/b8-7+/t16-,17+,19-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:27.6/rA:61cCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-1.4316,5.0539,0;-1.7718,4.1135,0;2.2749,6.3499,0;-.4472,5.2295,0;;-.8675,.4975,0;.8675,.4975,0;.1995,8.4962,0;-.8675,1.5027,0;.8675,1.5027,0;-.4113,7.7045,0;1.1418,8.1569,0;1.1127,7.1558,0;2.453,5.3659,0;1.6471,4.2038,0;3.356,9.6051,0;-1.1275,3.3488,0;1.2909,6.1718,0;1.469,5.1878,0;.1481,6.8751,0;0,2.0104,0;2.1327,8.0228,0;2.9211,5.5868,0;.1971,4.4647,0;3.5355,8.2023,0;1.9532,9.4256,0;2.7444,8.814,0;-1.7538,5.4363,0;-2.264,4.0257,0;2.4437,6.8205,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.4167,8.9465,0;-.2259,8.7589,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7724,8.0503,0;-.7937,7.3823,0;1.2606,8.6426,0;1.6113,7.1933,0;2.3639,5.8579,0;2.5421,4.8739,0;2.945,5.455,0;2.1391,4.2928,0;1.1551,4.1147,0;1.7362,3.7118,0;2.9604,9.9109,0;3.7516,9.2993,0;3.6618,10.0007,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7989,6.0827,0;.977,5.0987,0;2.3224,7.5602,0;.3221,2.3928,0;
Duplicates	DB03890_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03890_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03890_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03890_p7.sdf