CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194282 (107549)

Formula C₂₁H₁₉N₅O₂S

MW 405.47

InChIKey YGIOPVZLJXHPMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 4.1342

PSA 89.36

MR 108.925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.11203

PM7_Total_Energy_ev -4531.53186

PM7_Electronic_Energy_ev -37825.5962

PM7_Dipole_Debye 2.74103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 388.83

PM7_COSMO_Volue_cubic_ang 468.8

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -5.406

PM7_Electronigativity_ev 5.406

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 3.4783189716734113

OPENEYE_Name 4-pyrazol-1-yl-~{N},~{N}-bis(2-pyridylmethyl)benzenesulfonamide

SMILES c1ccnc(c1)CN(Cc2ccccn2)S(=O)(=O)c3ccc(cc3)n4cccn4

Canonical_SMILES O=S(=O)(N(Cc1ccccn1)Cc1ccccn1)c1ccc(cc1)n1cccn1

InChI 1/C21H19N5O2S/c27-29(28,21-10-8-20(9-11-21)26-15-5-14-24-26)25(16-18-6-1-3-12-22-18)17-19-7-2-4-13-23-19/h1-15H,16-17H2

InChI_3D 1S/C21H19N5O2S/c27-29(28,21-10-8-20(9-11-21)26-15-5-14-24-26)25(16-18-6-1-3-12-22-18)17-19-7-2-4-13-23-19/h1-15H,16-17H2

AuxInfo 1/0/N:1,2,3,4,11,9,10,5,6,7,8,12,13,14,15,20,21,18,19,16,17,22,23,24,26,25,27,28,29/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(22,23)(27,28)/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;s2;;s3;s4;s11;d11;s5d6;s7d8;d9;d10;s18;s19;d12s18;d13s19;d14;s15s16s24;s20s21;;;s17s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;/rC:;1.7408,6.0002,0;-.8675,.4975,0;2.6054,6.5027,0;5.2036,-.0178,0;6.0755,1.4822,0;4.3346,.4873,0;5.2065,1.9873,0;.8675,.4975,0;1.7379,5.0002,0;8.5198,-.362,0;-.8675,1.5027,0;3.4759,6.0001,0;8.0162,-1.2258,0;7.8508,.3833,0;6.0697,.4821,0;4.3316,1.4925,0;.8675,1.5027,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;0,2.0104,0;3.4818,4.995,0;7.0373,-1.0197,0;6.9342,-.0204,0;2.6025,2.4976,0;2.9645,1.1305,0;3.9696,2.8596,0;3.467,1.995,0;0,-.5,0;1.3078,6.2502,0;-1.3001,.2469,0;2.6046,7.0027,0;5.2028,-.5178,0;6.5096,1.7303,0;3.9015,.2373,0;5.2094,2.4873,0;1.3001,.2469,0;1.3045,4.7508,0;9.0172,-.3111,0;-1.3012,1.7514,0;3.9082,6.2514,0;8.2191,-1.6828,0;7.9561,.8721,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;

Duplicates ChEBI194282

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194282.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194282.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194282.sdf

Formula	C₂₁H₁₉N₅O₂S
MW	405.47
InChIKey	YGIOPVZLJXHPMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	4.1342
PSA	89.36
MR	108.925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.11203
PM7_Total_Energy_ev	-4531.53186
PM7_Electronic_Energy_ev	-37825.5962
PM7_Dipole_Debye	2.74103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	388.83
PM7_COSMO_Volue_cubic_ang	468.8
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-5.406
PM7_Electronigativity_ev	5.406
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	3.4783189716734113
OPENEYE_Name	4-pyrazol-1-yl-~{N},~{N}-bis(2-pyridylmethyl)benzenesulfonamide
SMILES	c1ccnc(c1)CN(Cc2ccccn2)S(=O)(=O)c3ccc(cc3)n4cccn4
Canonical_SMILES	O=S(=O)(N(Cc1ccccn1)Cc1ccccn1)c1ccc(cc1)n1cccn1
InChI	1/C21H19N5O2S/c27-29(28,21-10-8-20(9-11-21)26-15-5-14-24-26)25(16-18-6-1-3-12-22-18)17-19-7-2-4-13-23-19/h1-15H,16-17H2
InChI_3D	1S/C21H19N5O2S/c27-29(28,21-10-8-20(9-11-21)26-15-5-14-24-26)25(16-18-6-1-3-12-22-18)17-19-7-2-4-13-23-19/h1-15H,16-17H2
AuxInfo	1/0/N:1,2,3,4,11,9,10,5,6,7,8,12,13,14,15,20,21,18,19,16,17,22,23,24,26,25,27,28,29/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(22,23)(27,28)/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;s2;;s3;s4;s11;d11;s5d6;s7d8;d9;d10;s18;s19;d12s18;d13s19;d14;s15s16s24;s20s21;;;s17s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;/rC:;1.7408,6.0002,0;-.8675,.4975,0;2.6054,6.5027,0;5.2036,-.0178,0;6.0755,1.4822,0;4.3346,.4873,0;5.2065,1.9873,0;.8675,.4975,0;1.7379,5.0002,0;8.5198,-.362,0;-.8675,1.5027,0;3.4759,6.0001,0;8.0162,-1.2258,0;7.8508,.3833,0;6.0697,.4821,0;4.3316,1.4925,0;.8675,1.5027,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;0,2.0104,0;3.4818,4.995,0;7.0373,-1.0197,0;6.9342,-.0204,0;2.6025,2.4976,0;2.9645,1.1305,0;3.9696,2.8596,0;3.467,1.995,0;0,-.5,0;1.3078,6.2502,0;-1.3001,.2469,0;2.6046,7.0027,0;5.2028,-.5178,0;6.5096,1.7303,0;3.9015,.2373,0;5.2094,2.4873,0;1.3001,.2469,0;1.3045,4.7508,0;9.0172,-.3111,0;-1.3012,1.7514,0;3.9082,6.2514,0;8.2191,-1.6828,0;7.9561,.8721,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;
Duplicates	ChEBI194282
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194282.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194282.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194282.sdf