CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199239 (2542197)

Formula C₂₂H₂₀N₄O₃S

MW 420.49

InChIKey NMMSZCZSOKUHOX-ARLKJREENA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

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 3.17

logP 5.5512

PSA 119.34

MR 115.143

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.67965

PM7_Total_Energy_ev -4777.84699

PM7_Electronic_Energy_ev -39822.91128

PM7_Dipole_Debye 3.40675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 404.71

PM7_COSMO_Volue_cubic_ang 484.42

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 2.835692817455724

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

SMILES c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2OC)c3c(n[nH]c3C)c4ccncc4

Canonical_SMILES COc1cc(ccc1c1cccc(c1)S(=O)(=O)N)c1c(C)[nH]nc1c1ccncc1

InChI 1/C22H20N4O3S/c1-14-21(22(26-25-14)15-8-10-24-11-9-15)17-6-7-19(20(13-17)29-2)16-4-3-5-18(12-16)30(23,27)28/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)/f/h25H,23H2

InChI_3D 1S/C22H20N4O3S/c1-14-21(22(26-25-14)15-8-10-24-11-9-15)17-6-7-19(20(13-17)29-2)16-4-3-5-18(12-16)30(23,27)28/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)

AuxInfo 1/1/N:21,22,1,2,5,3,4,6,7,10,11,9,8,20,15,13,12,18,14,17,16,19,26,23,25,24,27,28,29,30/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;s3d8;s2d9;s4s13;s6d7;s12;s8d14;d5s9;s15s16;d16;s20;;s10d11;d19;s20s24;;;;s17s22;s18s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s25;s26;s26;/rC:-7.028,-.4568,0;-6.0775,-.7675,0;-2.6818,-.0634,0;-3.631,.2514,0;-7.2324,.5274,0;-.8675,.4975,0;.8675,.4975,0;-3.2233,-1.7119,0;-5.5337,.8802,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0416,0;-5.3293,-.104,0;-4.3801,-.4188,0;;-.8107,-1.5853,0;-4.1801,-1.4039,0;-6.4863,1.2009,0;0,-1,0;-.5017,-2.5379,0;-1.0907,-3.346,0;-4.7205,-3.0494,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-6.893,3.1591,0;-5.7105,2.3833,0;-7.6687,1.9767,0;-4.9254,-2.0706,0;-6.6896,2.18,0;-7.4007,-.7902,0;-5.9758,-1.2571,0;-2.3092,.27,0;-3.7327,.7409,0;-7.7077,.6827,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1195,-2.201,0;-5.1596,1.2119,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;-5.21,-3.1518,0;-4.2311,-2.947,0;-4.6181,-3.5388,0;.7931,-2.9458,0;-6.5198,3.4919,0;-7.3678,3.3158,0;

Duplicates CHEMBL5199239

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199239.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199239.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199239.sdf

Formula	C₂₂H₂₀N₄O₃S
MW	420.49
InChIKey	NMMSZCZSOKUHOX-ARLKJREENA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
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	3.17
logP	5.5512
PSA	119.34
MR	115.143
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.67965
PM7_Total_Energy_ev	-4777.84699
PM7_Electronic_Energy_ev	-39822.91128
PM7_Dipole_Debye	3.40675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	404.71
PM7_COSMO_Volue_cubic_ang	484.42
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	2.835692817455724
OPENEYE_Name	3-[2-methoxy-4-[5-methyl-3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2OC)c3c(n[nH]c3C)c4ccncc4
Canonical_SMILES	COc1cc(ccc1c1cccc(c1)S(=O)(=O)N)c1c(C)[nH]nc1c1ccncc1
InChI	1/C22H20N4O3S/c1-14-21(22(26-25-14)15-8-10-24-11-9-15)17-6-7-19(20(13-17)29-2)16-4-3-5-18(12-16)30(23,27)28/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)/f/h25H,23H2
InChI_3D	1S/C22H20N4O3S/c1-14-21(22(26-25-14)15-8-10-24-11-9-15)17-6-7-19(20(13-17)29-2)16-4-3-5-18(12-16)30(23,27)28/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)
AuxInfo	1/1/N:21,22,1,2,5,3,4,6,7,10,11,9,8,20,15,13,12,18,14,17,16,19,26,23,25,24,27,28,29,30/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;s3d8;s2d9;s4s13;s6d7;s12;s8d14;d5s9;s15s16;d16;s20;;s10d11;d19;s20s24;;;;s17s22;s18s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s25;s26;s26;/rC:-7.028,-.4568,0;-6.0775,-.7675,0;-2.6818,-.0634,0;-3.631,.2514,0;-7.2324,.5274,0;-.8675,.4975,0;.8675,.4975,0;-3.2233,-1.7119,0;-5.5337,.8802,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0416,0;-5.3293,-.104,0;-4.3801,-.4188,0;;-.8107,-1.5853,0;-4.1801,-1.4039,0;-6.4863,1.2009,0;0,-1,0;-.5017,-2.5379,0;-1.0907,-3.346,0;-4.7205,-3.0494,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-6.893,3.1591,0;-5.7105,2.3833,0;-7.6687,1.9767,0;-4.9254,-2.0706,0;-6.6896,2.18,0;-7.4007,-.7902,0;-5.9758,-1.2571,0;-2.3092,.27,0;-3.7327,.7409,0;-7.7077,.6827,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1195,-2.201,0;-5.1596,1.2119,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;-5.21,-3.1518,0;-4.2311,-2.947,0;-4.6181,-3.5388,0;.7931,-2.9458,0;-6.5198,3.4919,0;-7.3678,3.3158,0;
Duplicates	CHEMBL5199239
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199239.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199239.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199239.sdf