CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12770_s0_p0 (10554)

Formula C₂₂H₂₉N₃O₄S

MW 431.55

InChIKey KMZQAVXSMUKBPD-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 3.8551

PSA 103.88

MR 120.827

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.3157

PM7_Total_Energy_ev -5008.24654

PM7_Electronic_Energy_ev -44675.37461

PM7_Dipole_Debye 4.89313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 418.88

PM7_COSMO_Volue_cubic_ang 540.26

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -4.3975

PM7_Electronigativity_ev 4.3975

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 2.2235260722088075

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

SMILES c1cc(oc1)CS(=O)CC(=O)NCC=CCOc2cc(ccn2)CN3CCCCC3

Canonical_SMILES O=C(C[S@@](=O)Cc1ccco1)NC/C=CCOc1nccc(c1)CN1CCCCC1

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)/f/h23H

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)/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:59cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,-4.0104,0;-.8675,-3.5129,0;.8675,-3.5129,0;-.8675,-2.5077,0;.8675,-2.5077,0;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,-2,0;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;.321,-4.3937,0;-.321,-4.3937,0;-1.0376,-3.9831,0;-1.36,-3.4266,0;1.36,-3.4266,0;1.0376,-3.9831,0;-1.3597,-2.5955,0;-1.0404,-2.0385,0;1.0404,-2.0385,0;1.3597,-2.5955,0;.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;

Duplicates DB12770_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12770_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12770_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12770_s0_p0.sdf

Formula	C₂₂H₂₉N₃O₄S
MW	431.55
InChIKey	KMZQAVXSMUKBPD-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	3.8551
PSA	103.88
MR	120.827
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.3157
PM7_Total_Energy_ev	-5008.24654
PM7_Electronic_Energy_ev	-44675.37461
PM7_Dipole_Debye	4.89313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	418.88
PM7_COSMO_Volue_cubic_ang	540.26
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-4.3975
PM7_Electronigativity_ev	4.3975
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	2.2235260722088075
OPENEYE_Name	2-[(~{S})-2-furylmethylsulfinyl]-~{N}-[(~{Z})-4-[[4-(1-piperidylmethyl)-2-pyridyl]oxy]but-2-enyl]acetamide
SMILES	c1cc(oc1)CS(=O)CC(=O)NCC=CCOc2cc(ccn2)CN3CCCCC3
Canonical_SMILES	O=C(C[S@@](=O)Cc1ccco1)NC/C=CCOc1nccc(c1)CN1CCCCC1
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)/f/h23H
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)/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:59cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,-4.0104,0;-.8675,-3.5129,0;.8675,-3.5129,0;-.8675,-2.5077,0;.8675,-2.5077,0;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,-2,0;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;.321,-4.3937,0;-.321,-4.3937,0;-1.0376,-3.9831,0;-1.36,-3.4266,0;1.36,-3.4266,0;1.0376,-3.9831,0;-1.3597,-2.5955,0;-1.0404,-2.0385,0;1.0404,-2.0385,0;1.3597,-2.5955,0;.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;
Duplicates	DB12770_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12770_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12770_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12770_s0_p0.sdf