CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190480_t1 (2532712)

Formula C₂₁H₁₈N₄O₃S

MW 406.46

InChIKey LUQYHRCIONRYIW-JEXGTGQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 5.2428

PSA 119.34

MR 110.177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.81964

PM7_Total_Energy_ev -4627.92948

PM7_Electronic_Energy_ev -36730.0105

PM7_Dipole_Debye 3.46379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 404.18

PM7_COSMO_Volue_cubic_ang 456.32

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 3.0161081121652455

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

SMILES c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2)c3cn[nH]c3c4ccnc(c4)OC

Canonical_SMILES COc1nccc(c1)c1[nH]ncc1c1ccc(cc1)c1cccc(c1)S(=O)(=O)N

InChI 1/C21H18N4O3S/c1-28-20-12-17(9-10-23-20)21-19(13-24-25-21)15-7-5-14(6-8-15)16-3-2-4-18(11-16)29(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)/f/h25H,22H2

InChI_3D 1S/C21H18N4O3S/c1-28-20-12-17(9-10-23-20)21-19(13-24-25-21)15-7-5-14(6-8-15)16-3-2-4-18(11-16)29(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)

AuxInfo 1/1/N:21,1,2,7,3,4,5,6,8,11,9,10,12,13,14,15,16,18,17,20,19,25,22,24,23,26,27,28,29/E:(5,6)(7,8)(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;d8;;s3d4;s5d6;s2d9s13;s8d10;s12s14;d7s9;s16d17;s10;;s11d20;s19;d12s23;;;;s20s21;s18s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s23;s25;s25;/rC:5.7844,.1921,0;4.8346,-.121,0;3.4689,-2.3865,0;2.9329,-.7363,0;2.5129,-2.697,0;1.9769,-1.0469,0;6.5323,-.4795,0;-.8675,.4975,0;5.3731,-1.7704,0;.8675,.4975,0;-.8675,1.5027,0;.5006,-3.2882,0;3.6741,-1.4077,0;1.762,-2.0288,0;4.6252,-1.0988,0;;.8109,-2.3377,0;6.3305,-1.4642,0;0,-1.75,0;.8675,1.5027,0;2.3886,3.3732,0;0,2.0104,0;-.811,-2.3377,0;-.4998,-3.2929,0;7.8185,-2.8004,0;7.7426,-1.3882,0;6.4064,-2.8763,0;2.3856,2.3732,0;7.0745,-2.1323,0;5.887,.6815,0;4.4626,.2131,0;3.8409,-2.7205,0;3.0377,-.2474,0;2.4103,-3.1864,0;1.6064,-.7112,0;7.0072,-.3229,0;-1.3001,.2469,0;5.2684,-2.2593,0;1.3001,.2469,0;-1.3012,1.7514,0;.7951,-3.6923,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.2865,-2.1831,0;8.2939,-2.6453,0;7.7152,-3.2896,0;

Duplicates CHEMBL5190480_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190480_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190480_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190480_t1.sdf

Formula	C₂₁H₁₈N₄O₃S
MW	406.46
InChIKey	LUQYHRCIONRYIW-JEXGTGQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	5.2428
PSA	119.34
MR	110.177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.81964
PM7_Total_Energy_ev	-4627.92948
PM7_Electronic_Energy_ev	-36730.0105
PM7_Dipole_Debye	3.46379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	404.18
PM7_COSMO_Volue_cubic_ang	456.32
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	3.0161081121652455
OPENEYE_Name	3-[4-[5-(2-methoxy-4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2)c3cn[nH]c3c4ccnc(c4)OC
Canonical_SMILES	COc1nccc(c1)c1[nH]ncc1c1ccc(cc1)c1cccc(c1)S(=O)(=O)N
InChI	1/C21H18N4O3S/c1-28-20-12-17(9-10-23-20)21-19(13-24-25-21)15-7-5-14(6-8-15)16-3-2-4-18(11-16)29(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)/f/h25H,22H2
InChI_3D	1S/C21H18N4O3S/c1-28-20-12-17(9-10-23-20)21-19(13-24-25-21)15-7-5-14(6-8-15)16-3-2-4-18(11-16)29(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)
AuxInfo	1/1/N:21,1,2,7,3,4,5,6,8,11,9,10,12,13,14,15,16,18,17,20,19,25,22,24,23,26,27,28,29/E:(5,6)(7,8)(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;d8;;s3d4;s5d6;s2d9s13;s8d10;s12s14;d7s9;s16d17;s10;;s11d20;s19;d12s23;;;;s20s21;s18s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s23;s25;s25;/rC:5.7844,.1921,0;4.8346,-.121,0;3.4689,-2.3865,0;2.9329,-.7363,0;2.5129,-2.697,0;1.9769,-1.0469,0;6.5323,-.4795,0;-.8675,.4975,0;5.3731,-1.7704,0;.8675,.4975,0;-.8675,1.5027,0;.5006,-3.2882,0;3.6741,-1.4077,0;1.762,-2.0288,0;4.6252,-1.0988,0;;.8109,-2.3377,0;6.3305,-1.4642,0;0,-1.75,0;.8675,1.5027,0;2.3886,3.3732,0;0,2.0104,0;-.811,-2.3377,0;-.4998,-3.2929,0;7.8185,-2.8004,0;7.7426,-1.3882,0;6.4064,-2.8763,0;2.3856,2.3732,0;7.0745,-2.1323,0;5.887,.6815,0;4.4626,.2131,0;3.8409,-2.7205,0;3.0377,-.2474,0;2.4103,-3.1864,0;1.6064,-.7112,0;7.0072,-.3229,0;-1.3001,.2469,0;5.2684,-2.2593,0;1.3001,.2469,0;-1.3012,1.7514,0;.7951,-3.6923,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.2865,-2.1831,0;8.2939,-2.6453,0;7.7152,-3.2896,0;
Duplicates	CHEMBL5190480_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190480_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190480_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190480_t1.sdf