CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189470_p0 (103671)

Formula C₂₁H₃₂N₄O₂S

MW 404.57

InChIKey BFLCAQIGNXZBBA-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.9156

PSA 82.14

MR 122.992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.8685

PM7_Total_Energy_ev -4523.37381

PM7_Electronic_Energy_ev -39282.81345

PM7_Dipole_Debye 4.71692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 430.39

PM7_COSMO_Volue_cubic_ang 500.17

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.1415

PM7_Electronigativity_ev 4.1415

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.0406927126710293

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

SMILES c1cc(ccc1NC(=O)NCC2CC3CCN2CC3CN4CCSCC4)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCSCC1

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)/f/h22-23H

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)/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:60cCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.3795,-2.7233,0;.748,-3.3135,0;.4589,1.4385,0;2.7214,-3.6685,0;1.0899,-4.2588,0;-.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;1.3945,-2.5506,0;-4.2451,5.127,0;-2.9139,4.0189,0;-4.5391,3.4201,0;-8.1973,5.8077,0;2.0784,-4.441,0;-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;2.3795,-2.2233,0;2.872,-2.6369,0;.3142,-3.5623,0;.428,-2.9293,0;.6318,1.9077,0;.9511,1.3507,0;3.1544,-3.4185,0;3.0436,-4.0509,0;1.087,-4.7588,0;.5972,-4.3437,0;-.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;

Duplicates ChEBI189470_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189470_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189470_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189470_p0.sdf

Formula	C₂₁H₃₂N₄O₂S
MW	404.57
InChIKey	BFLCAQIGNXZBBA-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.9156
PSA	82.14
MR	122.992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.8685
PM7_Total_Energy_ev	-4523.37381
PM7_Electronic_Energy_ev	-39282.81345
PM7_Dipole_Debye	4.71692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	430.39
PM7_COSMO_Volue_cubic_ang	500.17
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.1415
PM7_Electronigativity_ev	4.1415
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.0406927126710293
OPENEYE_Name	1-(4-methoxyphenyl)-3-[[(1~{S},2~{R},4~{S},5~{S})-5-(thiomorpholinomethyl)quinuclidin-2-yl]methyl]urea
SMILES	c1cc(ccc1NC(=O)NCC2CC3CCN2CC3CN4CCSCC4)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCSCC1
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)/f/h22-23H
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)/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:60cCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.3795,-2.7233,0;.748,-3.3135,0;.4589,1.4385,0;2.7214,-3.6685,0;1.0899,-4.2588,0;-.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;1.3945,-2.5506,0;-4.2451,5.127,0;-2.9139,4.0189,0;-4.5391,3.4201,0;-8.1973,5.8077,0;2.0784,-4.441,0;-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;2.3795,-2.2233,0;2.872,-2.6369,0;.3142,-3.5623,0;.428,-2.9293,0;.6318,1.9077,0;.9511,1.3507,0;3.1544,-3.4185,0;3.0436,-4.0509,0;1.087,-4.7588,0;.5972,-4.3437,0;-.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;
Duplicates	ChEBI189470_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189470_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189470_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189470_p0.sdf