CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12770_s0_p7 (10555)

Formula C₂₂H₃₀N₃O₄S

MW 432.56

InChIKey KMZQAVXSMUKBPD-ZPLAMTAKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 4.0693

PSA 105.08

MR 121.79

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.63536

PM7_Total_Energy_ev -5016.41687

PM7_Electronic_Energy_ev -46763.88486

PM7_Dipole_Debye 5.70235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.671

PM7_LUMO_Energy_ev -3.345

PM7_COSMO_Area_square_ang 404.36

PM7_COSMO_Volue_cubic_ang 542.77

PM7_Electron_Affinity_ev 3.345

PM7_Ionization_Energy_ev 11.671

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -7.508

PM7_Electronigativity_ev 7.508

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 6.770365601729522

OPENEYE_Name 2-[(~{S})-2-furylmethylsulfinyl]-~{N}-[(~{Z})-4-[[4-(piperidin-1-ium-1-ylmethyl)-2-pyridyl]oxy]but-2-enyl]acetamide

SMILES c1cc(oc1)CS(=O)CC(=O)NCC=CCOc2cc(ccn2)C[NH+]3CCCCC3

Canonical_SMILES O=C(C[S@@](=O)Cc1ccco1)NC/C=CCOc1nccc(c1)C[NH+]1CCCCC1

InChI 1/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/p+1/fC22H30N3O4S/h23,25H/q+1

InChI_3D 1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/p+1/b5-2-/t30-/m0/s1

AuxInfo 1/1/N:13,10,14,15,11,1,2,3,20,5,16,17,21,6,4,18,19,22,7,8,12,9,25,23,24,26,27,28,29,30/E:(3,4)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;d1;s3d4;d2;s4;;w10;;;s13;s13;s14;s15;s7;s8;s10;s11;s12;s5d9;s16s17s18;s12s20;d12;;s6s8;s9s21;s19s22d27;s1;s2;s3;s4;s5;s6;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s24;/rC:4.5792,11.1974,0;3.5993,10.9907,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;5.0756,10.3293,0;;3.4906,9.995,0;.8675,1.5027,0;2.6084,4.4976,0;1.7409,4.0001,0;1.7497,7.0001,0;-1.2953,-4.2875,0;-1.6382,-3.3481,0;-.3113,-4.466,0;-.9906,-2.5794,0;.3363,-3.6972,0;0,-1,0;2.6231,9.4976,0;2.6113,5.4976,0;1.7379,3.0001,0;1.7527,8.0001,0;0,2.0104,0;0,-2.75,0;2.6143,6.4976,0;.8823,6.5027,0;.8911,9.5027,0;4.4076,9.5846,0;1.735,2.0001,0;1.7556,9.0001,0;4.7839,11.6536,0;3.2286,11.3262,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.5728,10.2765,0;3.0407,4.2463,0;1.3086,4.2514,0;-1.2968,-4.7875,0;-1.7878,-4.3738,0;-2.0712,-3.5981,0;-1.9592,-2.9648,0;.121,-4.7172,0;-.4841,-4.9351,0;-1.4236,-2.3294,0;-.8205,-2.1092,0;.7708,-3.4498,0;.6562,-4.0815,0;.5,-1,0;-.5,-1,0;2.8719,9.0638,0;2.3744,9.9313,0;2.1113,5.499,0;3.1113,5.4961,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2527,8.0016,0;2.2527,7.9986,0;3.048,6.7463,0;.4927,-2.6651,0;

Duplicates DB12770_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12770_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12770_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12770_s0_p7.sdf

Formula	C₂₂H₃₀N₃O₄S
MW	432.56
InChIKey	KMZQAVXSMUKBPD-ZPLAMTAKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	4.0693
PSA	105.08
MR	121.79
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.63536
PM7_Total_Energy_ev	-5016.41687
PM7_Electronic_Energy_ev	-46763.88486
PM7_Dipole_Debye	5.70235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.671
PM7_LUMO_Energy_ev	-3.345
PM7_COSMO_Area_square_ang	404.36
PM7_COSMO_Volue_cubic_ang	542.77
PM7_Electron_Affinity_ev	3.345
PM7_Ionization_Energy_ev	11.671
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-7.508
PM7_Electronigativity_ev	7.508
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	6.770365601729522
OPENEYE_Name	2-[(~{S})-2-furylmethylsulfinyl]-~{N}-[(~{Z})-4-[[4-(piperidin-1-ium-1-ylmethyl)-2-pyridyl]oxy]but-2-enyl]acetamide
SMILES	c1cc(oc1)CS(=O)CC(=O)NCC=CCOc2cc(ccn2)C[NH+]3CCCCC3
Canonical_SMILES	O=C(C[S@@](=O)Cc1ccco1)NC/C=CCOc1nccc(c1)C[NH+]1CCCCC1
InChI	1/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/p+1/fC22H30N3O4S/h23,25H/q+1
InChI_3D	1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/p+1/b5-2-/t30-/m0/s1
AuxInfo	1/1/N:13,10,14,15,11,1,2,3,20,5,16,17,21,6,4,18,19,22,7,8,12,9,25,23,24,26,27,28,29,30/E:(3,4)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;d1;s3d4;d2;s4;;w10;;;s13;s13;s14;s15;s7;s8;s10;s11;s12;s5d9;s16s17s18;s12s20;d12;;s6s8;s9s21;s19s22d27;s1;s2;s3;s4;s5;s6;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s24;/rC:4.5792,11.1974,0;3.5993,10.9907,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;5.0756,10.3293,0;;3.4906,9.995,0;.8675,1.5027,0;2.6084,4.4976,0;1.7409,4.0001,0;1.7497,7.0001,0;-1.2953,-4.2875,0;-1.6382,-3.3481,0;-.3113,-4.466,0;-.9906,-2.5794,0;.3363,-3.6972,0;0,-1,0;2.6231,9.4976,0;2.6113,5.4976,0;1.7379,3.0001,0;1.7527,8.0001,0;0,2.0104,0;0,-2.75,0;2.6143,6.4976,0;.8823,6.5027,0;.8911,9.5027,0;4.4076,9.5846,0;1.735,2.0001,0;1.7556,9.0001,0;4.7839,11.6536,0;3.2286,11.3262,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.5728,10.2765,0;3.0407,4.2463,0;1.3086,4.2514,0;-1.2968,-4.7875,0;-1.7878,-4.3738,0;-2.0712,-3.5981,0;-1.9592,-2.9648,0;.121,-4.7172,0;-.4841,-4.9351,0;-1.4236,-2.3294,0;-.8205,-2.1092,0;.7708,-3.4498,0;.6562,-4.0815,0;.5,-1,0;-.5,-1,0;2.8719,9.0638,0;2.3744,9.9313,0;2.1113,5.499,0;3.1113,5.4961,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2527,8.0016,0;2.2527,7.9986,0;3.048,6.7463,0;.4927,-2.6651,0;
Duplicates	DB12770_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12770_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12770_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12770_s0_p7.sdf