CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189470_p7 (103672)

Formula C₂₁H₃₄N₄O₂S

MW 406.59

InChIKey BFLCAQIGNXZBBA-HCNSNFKRNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.344

PSA 84.54

MR 124.918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 283.31971

PM7_Total_Energy_ev -4535.7161

PM7_Electronic_Energy_ev -40513.08271

PM7_Dipole_Debye 18.44838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.343

PM7_LUMO_Energy_ev -6.478

PM7_COSMO_Area_square_ang 427.53

PM7_COSMO_Volue_cubic_ang 503.54

PM7_Electron_Affinity_ev 6.478

PM7_Ionization_Energy_ev 12.343

PM7_Energy_Gap_ev 5.865

PM7_Global_Hardness_ev 2.9325

PM7_Global_Softness_ev 0.3410059676044331

PM7_Chemical_Potential_ev -9.4105

PM7_Electronigativity_ev 9.4105

PM7_Back_Donation_Energy_ev -0.733125

PM7_Electrophilicity_ev 15.099319735720375

OPENEYE_Name 1-(4-methoxyphenyl)-3-[[(1~{S},2~{R},4~{S},5~{S})-5-(thiomorpholin-4-ium-4-ylmethyl)quinuclidin-1-ium-2-yl]methyl]urea

SMILES c1cc(ccc1NC(=O)NCC2CC3CC[NH+]2CC3C[NH+]4CCSCC4)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCSCC1

InChI 1/C21H32N4O2S/c1-27-20-4-2-18(3-5-20)23-21(26)22-13-19-12-16-6-7-25(19)15-17(16)14-24-8-10-28-11-9-24/h2-5,16-17,19H,6-15H2,1H3,(H2,22,23,26)/p+2/fC21H34N4O2S/h22-25H/q+2

InChI_3D 1S/C21H32N4O2S/c1-27-20-4-2-18(3-5-20)23-21(26)22-13-19-12-16-6-7-25(19)15-17(16)14-24-8-10-28-11-9-24/h2-5,16-17,19H,6-15H2,1H3,(H2,22,23,26)/p+2/t16-,17-,19+/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,8,10,11,12,14,15,9,21,20,13,16,17,5,18,6,7,25,24,23,22,26,27,28/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCN+N+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;;;;s11;s12;s8s9;s13s16;s9;;s17;s18;s10s13s18;s11s12s20;s5s7;s7s21;d7;s6s19;s14s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s22;s23;/rC:-5.8681,4.5263,0;-5.5736,6.2361,0;-6.8588,4.6969,0;-6.5642,6.4067,0;-5.2306,5.2967,0;-7.2118,5.638,0;-3.8994,4.1887,0;;-1.9631,.0354,0;.0282,1.4032,0;2.5157,-2.7558,0;1.6438,-4.2558,0;.4589,1.4385,0;3.3847,-3.2609,0;2.5129,-4.761,0;-.7521,-.6591,0;.4589,.0354,0;-1.9631,1.4385,0;-8.8371,5.0391,0;1.0543,-1.6102,0;-2.5681,3.0806,0;-.7521,2.1473,0;1.6496,-3.2558,0;-4.2451,5.127,0;-2.9139,4.0189,0;-4.5391,3.4201,0;-8.1973,5.8077,0;3.3878,-4.2661,0;-5.6946,4.0574,0;-5.2532,6.6199,0;-7.1775,4.3117,0;-6.7357,6.8764,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;2.1946,-2.3725,0;2.8378,-2.3734,0;1.471,-4.725,0;1.1518,-4.1666,0;.6318,1.9077,0;.9511,1.3507,0;3.5562,-2.7912,0;3.8772,-3.3472,0;2.8317,-5.1462,0;2.1896,-5.1424,0;-.7521,-1.1591,0;.9514,.1217,0;-2.4553,1.3507,0;-8.4528,4.7193,0;-9.2214,5.359,0;-9.1569,4.6549,0;1.5244,-1.4401,0;.5841,-1.7803,0;-3.0373,2.9077,0;-2.099,3.2534,0;-3.9252,5.5113,0;-2.594,4.4032,0;-.7521,2.6473,0;1.1569,-3.3407,0;

Duplicates ChEBI189470_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189470_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189470_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189470_p7.sdf

Formula	C₂₁H₃₄N₄O₂S
MW	406.59
InChIKey	BFLCAQIGNXZBBA-HCNSNFKRNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.344
PSA	84.54
MR	124.918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	283.31971
PM7_Total_Energy_ev	-4535.7161
PM7_Electronic_Energy_ev	-40513.08271
PM7_Dipole_Debye	18.44838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.343
PM7_LUMO_Energy_ev	-6.478
PM7_COSMO_Area_square_ang	427.53
PM7_COSMO_Volue_cubic_ang	503.54
PM7_Electron_Affinity_ev	6.478
PM7_Ionization_Energy_ev	12.343
PM7_Energy_Gap_ev	5.865
PM7_Global_Hardness_ev	2.9325
PM7_Global_Softness_ev	0.3410059676044331
PM7_Chemical_Potential_ev	-9.4105
PM7_Electronigativity_ev	9.4105
PM7_Back_Donation_Energy_ev	-0.733125
PM7_Electrophilicity_ev	15.099319735720375
OPENEYE_Name	1-(4-methoxyphenyl)-3-[[(1~{S},2~{R},4~{S},5~{S})-5-(thiomorpholin-4-ium-4-ylmethyl)quinuclidin-1-ium-2-yl]methyl]urea
SMILES	c1cc(ccc1NC(=O)NCC2CC3CC[NH+]2CC3C[NH+]4CCSCC4)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCSCC1
InChI	1/C21H32N4O2S/c1-27-20-4-2-18(3-5-20)23-21(26)22-13-19-12-16-6-7-25(19)15-17(16)14-24-8-10-28-11-9-24/h2-5,16-17,19H,6-15H2,1H3,(H2,22,23,26)/p+2/fC21H34N4O2S/h22-25H/q+2
InChI_3D	1S/C21H32N4O2S/c1-27-20-4-2-18(3-5-20)23-21(26)22-13-19-12-16-6-7-25(19)15-17(16)14-24-8-10-28-11-9-24/h2-5,16-17,19H,6-15H2,1H3,(H2,22,23,26)/p+2/t16-,17-,19+/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,8,10,11,12,14,15,9,21,20,13,16,17,5,18,6,7,25,24,23,22,26,27,28/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCN+N+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;;;;s11;s12;s8s9;s13s16;s9;;s17;s18;s10s13s18;s11s12s20;s5s7;s7s21;d7;s6s19;s14s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s22;s23;/rC:-5.8681,4.5263,0;-5.5736,6.2361,0;-6.8588,4.6969,0;-6.5642,6.4067,0;-5.2306,5.2967,0;-7.2118,5.638,0;-3.8994,4.1887,0;;-1.9631,.0354,0;.0282,1.4032,0;2.5157,-2.7558,0;1.6438,-4.2558,0;.4589,1.4385,0;3.3847,-3.2609,0;2.5129,-4.761,0;-.7521,-.6591,0;.4589,.0354,0;-1.9631,1.4385,0;-8.8371,5.0391,0;1.0543,-1.6102,0;-2.5681,3.0806,0;-.7521,2.1473,0;1.6496,-3.2558,0;-4.2451,5.127,0;-2.9139,4.0189,0;-4.5391,3.4201,0;-8.1973,5.8077,0;3.3878,-4.2661,0;-5.6946,4.0574,0;-5.2532,6.6199,0;-7.1775,4.3117,0;-6.7357,6.8764,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;2.1946,-2.3725,0;2.8378,-2.3734,0;1.471,-4.725,0;1.1518,-4.1666,0;.6318,1.9077,0;.9511,1.3507,0;3.5562,-2.7912,0;3.8772,-3.3472,0;2.8317,-5.1462,0;2.1896,-5.1424,0;-.7521,-1.1591,0;.9514,.1217,0;-2.4553,1.3507,0;-8.4528,4.7193,0;-9.2214,5.359,0;-9.1569,4.6549,0;1.5244,-1.4401,0;.5841,-1.7803,0;-3.0373,2.9077,0;-2.099,3.2534,0;-3.9252,5.5113,0;-2.594,4.4032,0;-.7521,2.6473,0;1.1569,-3.3407,0;
Duplicates	ChEBI189470_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189470_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189470_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189470_p7.sdf