CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177728_p0 (93985)

Formula C₂₀H₃₁N₅O₃S

MW 421.56

InChIKey JEYKZWRXDALMNG-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.3183

PSA 97.73

MR 118.652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.65667

PM7_Total_Energy_ev -4866.81654

PM7_Electronic_Energy_ev -45562.04048

PM7_Dipole_Debye 5.94759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.085

PM7_LUMO_Energy_ev 0.325

PM7_COSMO_Area_square_ang 398.82

PM7_COSMO_Volue_cubic_ang 522.42

PM7_Electron_Affinity_ev -0.325

PM7_Ionization_Energy_ev 8.085

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -3.88

PM7_Electronigativity_ev 3.88

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 1.7900594530321046

OPENEYE_Name 2-methyl-5-(methylsulfonylmethyl)-~{N}-[3-[3-(1-piperidylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine

SMILES c1cc(cc(c1)OCCCNc2nc(nn2C)CS(=O)(=O)C)CN3CCCCC3

Canonical_SMILES Cn1nc(nc1NCCCOc1cccc(c1)CN1CCCCC1)CS(=O)(=O)C

InChI 1/C20H31N5O3S/c1-24-20(22-19(23-24)16-29(2,26)27)21-10-7-13-28-18-9-6-8-17(14-18)15-25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C20H31N5O3S/c1-24-20(22-19(23-24)16-29(2,26)27)21-10-7-13-28-18-9-6-8-17(14-18)15-25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,21,22,23)

AuxInfo 1/1/N:14,15,9,10,11,1,18,2,3,19,12,13,20,4,16,17,5,6,7,8,25,21,22,23,24,26,27,28,29/E:(4,5)(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:60nCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s10;s11;;;s5;s7;;s18;s18;s7d8;d7;s8s14s22;s12s13s16;s8s19;;;s6s20;s15s17d26d27;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:.8697,5.5117,0;.8653,4.5117,0;-.0001,6.0156,0;-.8698,4.5143,0;0,4.0104,0;-.8743,5.5194,0;-4.1813,10.8587,0;-2.5991,10.5219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9543,12.1845,0;-7.1648,10.5446,0;0,3.0104,0;-5.1758,10.754,0;-1.7367,8.0207,0;-1.7352,9.0206,0;-1.7381,7.0207,0;-3.5119,10.1137,0;-3.6817,11.7268,0;-2.6992,11.5173,0;0,2.0104,0;-1.7338,10.0206,0;-6.0656,9.6548,0;-6.275,11.6438,0;-1.7396,6.0207,0;-6.1703,10.6493,0;1.3034,5.7604,0;1.298,4.261,0;.0021,6.5156,0;-1.3024,4.2636,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6207,11.8121,0;-2.2879,12.5569,0;-1.5819,12.5181,0;-7.2171,11.0419,0;-7.1124,10.0474,0;-7.662,10.4923,0;.5,3.0104,0;-.5,3.0104,0;-5.2281,11.2513,0;-5.1234,10.2568,0;-2.2367,8.0214,0;-1.2367,8.0199,0;-1.2352,9.0199,0;-2.2352,9.0214,0;-2.2381,7.0214,0;-1.2381,7.0199,0;-1.3004,10.27,0;

Duplicates ChEBI177728_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177728_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177728_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177728_p0.sdf

Formula	C₂₀H₃₁N₅O₃S
MW	421.56
InChIKey	JEYKZWRXDALMNG-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.3183
PSA	97.73
MR	118.652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.65667
PM7_Total_Energy_ev	-4866.81654
PM7_Electronic_Energy_ev	-45562.04048
PM7_Dipole_Debye	5.94759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.085
PM7_LUMO_Energy_ev	0.325
PM7_COSMO_Area_square_ang	398.82
PM7_COSMO_Volue_cubic_ang	522.42
PM7_Electron_Affinity_ev	-0.325
PM7_Ionization_Energy_ev	8.085
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-3.88
PM7_Electronigativity_ev	3.88
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	1.7900594530321046
OPENEYE_Name	2-methyl-5-(methylsulfonylmethyl)-~{N}-[3-[3-(1-piperidylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine
SMILES	c1cc(cc(c1)OCCCNc2nc(nn2C)CS(=O)(=O)C)CN3CCCCC3
Canonical_SMILES	Cn1nc(nc1NCCCOc1cccc(c1)CN1CCCCC1)CS(=O)(=O)C
InChI	1/C20H31N5O3S/c1-24-20(22-19(23-24)16-29(2,26)27)21-10-7-13-28-18-9-6-8-17(14-18)15-25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C20H31N5O3S/c1-24-20(22-19(23-24)16-29(2,26)27)21-10-7-13-28-18-9-6-8-17(14-18)15-25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,21,22,23)
AuxInfo	1/1/N:14,15,9,10,11,1,18,2,3,19,12,13,20,4,16,17,5,6,7,8,25,21,22,23,24,26,27,28,29/E:(4,5)(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:60nCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s10;s11;;;s5;s7;;s18;s18;s7d8;d7;s8s14s22;s12s13s16;s8s19;;;s6s20;s15s17d26d27;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:.8697,5.5117,0;.8653,4.5117,0;-.0001,6.0156,0;-.8698,4.5143,0;0,4.0104,0;-.8743,5.5194,0;-4.1813,10.8587,0;-2.5991,10.5219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9543,12.1845,0;-7.1648,10.5446,0;0,3.0104,0;-5.1758,10.754,0;-1.7367,8.0207,0;-1.7352,9.0206,0;-1.7381,7.0207,0;-3.5119,10.1137,0;-3.6817,11.7268,0;-2.6992,11.5173,0;0,2.0104,0;-1.7338,10.0206,0;-6.0656,9.6548,0;-6.275,11.6438,0;-1.7396,6.0207,0;-6.1703,10.6493,0;1.3034,5.7604,0;1.298,4.261,0;.0021,6.5156,0;-1.3024,4.2636,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6207,11.8121,0;-2.2879,12.5569,0;-1.5819,12.5181,0;-7.2171,11.0419,0;-7.1124,10.0474,0;-7.662,10.4923,0;.5,3.0104,0;-.5,3.0104,0;-5.2281,11.2513,0;-5.1234,10.2568,0;-2.2367,8.0214,0;-1.2367,8.0199,0;-1.2352,9.0199,0;-2.2352,9.0214,0;-2.2381,7.0214,0;-1.2381,7.0199,0;-1.3004,10.27,0;
Duplicates	ChEBI177728_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177728_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177728_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177728_p0.sdf