CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187306_t1 (2529201)

Formula C₂₂H₂₀N₄O₂S

MW 404.49

InChIKey OJJNUBHBTLEDHZ-LPDQZMHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 5.7966

PSA 110.11

MR 113.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.43549

PM7_Total_Energy_ev -4482.96329

PM7_Electronic_Energy_ev -37289.79043

PM7_Dipole_Debye 3.96647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 394.27

PM7_COSMO_Volue_cubic_ang 475.45

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 3.0797429048414022

OPENEYE_Name 3-[2-ethyl-4-[5-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2CC)c3cn[nH]c3c4ccncc4

Canonical_SMILES CCc1cc(ccc1c1cccc(c1)S(=O)(=O)N)c1cn[nH]c1c1ccncc1

InChI 1/C22H20N4O2S/c1-2-15-12-18(21-14-25-26-22(21)16-8-10-24-11-9-16)6-7-20(15)17-4-3-5-19(13-17)29(23,27)28/h3-14H,2H2,1H3,(H,25,26)(H2,23,27,28)/f/h26H,23H2

InChI_3D 1S/C22H20N4O2S/c1-2-15-12-18(21-14-25-26-22(21)16-8-10-24-11-9-16)6-7-20(15)17-4-3-5-19(13-17)29(23,27)28/h3-14H,2H2,1H3,(H,25,26)(H2,23,27,28)

AuxInfo 1/1/N:21,22,1,2,5,3,4,6,7,10,11,8,9,12,18,16,14,13,19,15,17,20,26,23,25,24,27,28,29/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;;s3d8;s2d9;s4s14;s6d7;s12s13;s8d15;d5s9;s16d17;;s18s21;s10d11;s20;d12s24;;;;s19s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;s26;s26;/rC:7.0293,-1.2174,0;6.0782,-1.5264,0;1.9715,-1.0509,0;2.9212,-.7379,0;7.2355,-.2336,0;-.8675,.4975,0;.8675,.4975,0;2.5099,-2.7004,0;5.5374,.1223,0;-.8675,1.5027,0;.8675,1.5027,0;.5006,-3.2882,0;1.762,-2.0288,0;5.3312,-.8615,0;3.6691,-1.4095,0;;.8109,-2.3377,0;3.4673,-2.3941,0;6.4906,.4412,0;0,-1.75,0;4.9554,-3.7304,0;4.2113,-3.0623,0;0,2.0104,0;-.811,-2.3377,0;-.4998,-3.2929,0;6.9008,2.3987,0;7.6744,1.2149,0;5.7169,1.6251,0;6.6957,1.42,0;7.4013,-1.5515,0;5.9756,-2.0158,0;1.5994,-.7169,0;3.0238,-.2485,0;7.711,-.0791,0;-1.3001,.2469,0;1.3001,.2469,0;2.4052,-3.1893,0;5.1638,.4547,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7951,-3.6923,0;5.2895,-3.3584,0;5.3274,-4.0645,0;4.6213,-4.1024,0;4.5454,-2.6902,0;3.8773,-3.4343,0;-1.2865,-2.1831,0;7.3759,2.5546,0;6.5283,2.7322,0;

Duplicates CHEMBL5187306_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187306_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187306_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187306_t1.sdf

Formula	C₂₂H₂₀N₄O₂S
MW	404.49
InChIKey	OJJNUBHBTLEDHZ-LPDQZMHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	5.7966
PSA	110.11
MR	113.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.43549
PM7_Total_Energy_ev	-4482.96329
PM7_Electronic_Energy_ev	-37289.79043
PM7_Dipole_Debye	3.96647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	394.27
PM7_COSMO_Volue_cubic_ang	475.45
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	3.0797429048414022
OPENEYE_Name	3-[2-ethyl-4-[5-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2CC)c3cn[nH]c3c4ccncc4
Canonical_SMILES	CCc1cc(ccc1c1cccc(c1)S(=O)(=O)N)c1cn[nH]c1c1ccncc1
InChI	1/C22H20N4O2S/c1-2-15-12-18(21-14-25-26-22(21)16-8-10-24-11-9-16)6-7-20(15)17-4-3-5-19(13-17)29(23,27)28/h3-14H,2H2,1H3,(H,25,26)(H2,23,27,28)/f/h26H,23H2
InChI_3D	1S/C22H20N4O2S/c1-2-15-12-18(21-14-25-26-22(21)16-8-10-24-11-9-16)6-7-20(15)17-4-3-5-19(13-17)29(23,27)28/h3-14H,2H2,1H3,(H,25,26)(H2,23,27,28)
AuxInfo	1/1/N:21,22,1,2,5,3,4,6,7,10,11,8,9,12,18,16,14,13,19,15,17,20,26,23,25,24,27,28,29/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;;s3d8;s2d9;s4s14;s6d7;s12s13;s8d15;d5s9;s16d17;;s18s21;s10d11;s20;d12s24;;;;s19s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;s26;s26;/rC:7.0293,-1.2174,0;6.0782,-1.5264,0;1.9715,-1.0509,0;2.9212,-.7379,0;7.2355,-.2336,0;-.8675,.4975,0;.8675,.4975,0;2.5099,-2.7004,0;5.5374,.1223,0;-.8675,1.5027,0;.8675,1.5027,0;.5006,-3.2882,0;1.762,-2.0288,0;5.3312,-.8615,0;3.6691,-1.4095,0;;.8109,-2.3377,0;3.4673,-2.3941,0;6.4906,.4412,0;0,-1.75,0;4.9554,-3.7304,0;4.2113,-3.0623,0;0,2.0104,0;-.811,-2.3377,0;-.4998,-3.2929,0;6.9008,2.3987,0;7.6744,1.2149,0;5.7169,1.6251,0;6.6957,1.42,0;7.4013,-1.5515,0;5.9756,-2.0158,0;1.5994,-.7169,0;3.0238,-.2485,0;7.711,-.0791,0;-1.3001,.2469,0;1.3001,.2469,0;2.4052,-3.1893,0;5.1638,.4547,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7951,-3.6923,0;5.2895,-3.3584,0;5.3274,-4.0645,0;4.6213,-4.1024,0;4.5454,-2.6902,0;3.8773,-3.4343,0;-1.2865,-2.1831,0;7.3759,2.5546,0;6.5283,2.7322,0;
Duplicates	CHEMBL5187306_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187306_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187306_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187306_t1.sdf