CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177728_p7 (93986)

Formula C₂₀H₃₂N₅O₃S

MW 422.56

InChIKey JEYKZWRXDALMNG-PEIIZBCONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.5325

PSA 98.93

MR 119.614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.02219

PM7_Total_Energy_ev -4875.24992

PM7_Electronic_Energy_ev -46545.58902

PM7_Dipole_Debye 3.74097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.017

PM7_LUMO_Energy_ev -3.061

PM7_COSMO_Area_square_ang 395.94

PM7_COSMO_Volue_cubic_ang 521.4

PM7_Electron_Affinity_ev 3.061

PM7_Ionization_Energy_ev 11.017

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -7.039

PM7_Electronigativity_ev 7.039

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 6.22769243338361

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

SMILES c1cc(cc(c1)OCCCNc2nc(nn2C)CS(=O)(=O)C)C[NH+]3CCCCC3

Canonical_SMILES Cn1nc(nc1NCCCOc1cccc(c1)C[NH+]1CCCCC1)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)/p+1/fC20H32N5O3S/h21,25H/q+1

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)/p+1

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:61nCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-2.074,5.822,0;-1.433,5.0544,0;-3.0638,5.647,0;-2.7616,3.9385,0;-1.7718,4.1135,0;-3.4127,4.7043,0;-9.3819,6.657,0;-7.9548,7.4188,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.5329,9.1058,0;-11.4612,4.4946,0;-1.1275,3.3488,0;-10.075,5.9362,0;-5.6838,6.0616,0;-6.3269,6.8273,0;-5.0406,5.2959,0;-8.39,6.5186,0;-9.5591,7.6428,0;-8.6727,8.1156,0;0,2.0104,0;-6.9701,7.593,0;-10.0473,4.5223,0;-11.4889,5.9085,0;-4.3974,4.5301,0;-10.7681,5.2154,0;-1.9025,6.2917,0;-.9406,5.1415,0;-3.3843,6.0308,0;-2.931,3.468,0;.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;-8.0378,9.0359,0;-9.028,9.1756,0;-8.463,9.6009,0;-11.8216,4.8411,0;-11.1008,4.148,0;-11.8078,4.1341,0;-.7451,3.6709,0;-1.5099,3.0266,0;-10.4354,6.2828,0;-9.7146,5.5896,0;-6.0666,5.74,0;-5.3009,6.3832,0;-5.9441,7.1489,0;-6.7098,6.5057,0;-5.4234,4.9743,0;-4.6577,5.6175,0;-6.7993,8.0629,0;.3221,2.3928,0;

Duplicates ChEBI177728_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177728_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177728_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177728_p7.sdf

Formula	C₂₀H₃₂N₅O₃S
MW	422.56
InChIKey	JEYKZWRXDALMNG-PEIIZBCONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.5325
PSA	98.93
MR	119.614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.02219
PM7_Total_Energy_ev	-4875.24992
PM7_Electronic_Energy_ev	-46545.58902
PM7_Dipole_Debye	3.74097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.017
PM7_LUMO_Energy_ev	-3.061
PM7_COSMO_Area_square_ang	395.94
PM7_COSMO_Volue_cubic_ang	521.4
PM7_Electron_Affinity_ev	3.061
PM7_Ionization_Energy_ev	11.017
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-7.039
PM7_Electronigativity_ev	7.039
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	6.22769243338361
OPENEYE_Name	2-methyl-5-(methylsulfonylmethyl)-~{N}-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine
SMILES	c1cc(cc(c1)OCCCNc2nc(nn2C)CS(=O)(=O)C)C[NH+]3CCCCC3
Canonical_SMILES	Cn1nc(nc1NCCCOc1cccc(c1)C[NH+]1CCCCC1)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)/p+1/fC20H32N5O3S/h21,25H/q+1
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)/p+1
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:61nCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-2.074,5.822,0;-1.433,5.0544,0;-3.0638,5.647,0;-2.7616,3.9385,0;-1.7718,4.1135,0;-3.4127,4.7043,0;-9.3819,6.657,0;-7.9548,7.4188,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.5329,9.1058,0;-11.4612,4.4946,0;-1.1275,3.3488,0;-10.075,5.9362,0;-5.6838,6.0616,0;-6.3269,6.8273,0;-5.0406,5.2959,0;-8.39,6.5186,0;-9.5591,7.6428,0;-8.6727,8.1156,0;0,2.0104,0;-6.9701,7.593,0;-10.0473,4.5223,0;-11.4889,5.9085,0;-4.3974,4.5301,0;-10.7681,5.2154,0;-1.9025,6.2917,0;-.9406,5.1415,0;-3.3843,6.0308,0;-2.931,3.468,0;.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;-8.0378,9.0359,0;-9.028,9.1756,0;-8.463,9.6009,0;-11.8216,4.8411,0;-11.1008,4.148,0;-11.8078,4.1341,0;-.7451,3.6709,0;-1.5099,3.0266,0;-10.4354,6.2828,0;-9.7146,5.5896,0;-6.0666,5.74,0;-5.3009,6.3832,0;-5.9441,7.1489,0;-6.7098,6.5057,0;-5.4234,4.9743,0;-4.6577,5.6175,0;-6.7993,8.0629,0;.3221,2.3928,0;
Duplicates	ChEBI177728_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177728_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177728_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177728_p7.sdf