CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187306_t0 (2529200)

Formula C₂₂H₂₀N₄O₂S

MW 404.49

InChIKey OJJNUBHBTLEDHZ-ARLKJREENA-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 37.04108

PM7_Total_Energy_ev -4482.94731

PM7_Electronic_Energy_ev -37184.24635

PM7_Dipole_Debye 6.1852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 395.24

PM7_COSMO_Volue_cubic_ang 473.97

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 2.7534088939566703

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

SMILES c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2CC)c3c[nH]nc3c4ccncc4

Canonical_SMILES CCc1cc(ccc1c1cccc(c1)S(=O)(=O)N)c1c[nH]nc1c1ccncc1

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/h25H,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;d12s13;s8d15;d5s9;s16s17;;s18s21;s10d11;d20;s12s24;;;;s19s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s25;s26;s26;/rC:-5.7675,.2111,0;-4.8197,-.1079,0;-1.9689,-1.0464,0;-2.9181,-.7316,0;-6.5196,-.4558,0;-.8675,.4975,0;.8675,.4975,0;-2.5104,-2.6949,0;-5.3685,-1.7539,0;-.8675,1.5027,0;.8675,1.5027,0;-.5017,-3.2879,0;-1.7613,-2.0246,0;-4.6164,-1.087,0;-3.6672,-1.4018,0;;-.8107,-2.3353,0;-3.4672,-2.3869,0;-6.3239,-1.4417,0;0,-1.75,0;-5.5167,-4.2205,0;-4.7714,-3.5537,0;0,2.0104,0;.8111,-2.3356,0;.4999,-3.2907,0;-7.8203,-2.7687,0;-7.7356,-1.357,0;-6.4086,-2.8534,0;-7.0721,-2.1052,0;-5.8671,.7011,0;-4.4456,.2239,0;-1.5963,-.713,0;-3.0198,-.242,0;-6.9935,-.2963,0;-1.3001,.2469,0;1.3001,.2469,0;-2.4066,-3.184,0;-5.2668,-2.2435,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7962,-3.6919,0;-5.8501,-3.8478,0;-5.1833,-4.5931,0;-5.8893,-4.5539,0;-5.1048,-3.1811,0;-4.438,-3.9263,0;.7931,-3.6958,0;-8.2946,-2.6106,0;-7.72,-3.2585,0;

Duplicates CHEMBL5187306_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187306_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187306_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187306_t0.sdf

Formula	C₂₂H₂₀N₄O₂S
MW	404.49
InChIKey	OJJNUBHBTLEDHZ-ARLKJREENA-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	37.04108
PM7_Total_Energy_ev	-4482.94731
PM7_Electronic_Energy_ev	-37184.24635
PM7_Dipole_Debye	6.1852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	395.24
PM7_COSMO_Volue_cubic_ang	473.97
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	2.7534088939566703
OPENEYE_Name	3-[2-ethyl-4-[3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2CC)c3c[nH]nc3c4ccncc4
Canonical_SMILES	CCc1cc(ccc1c1cccc(c1)S(=O)(=O)N)c1c[nH]nc1c1ccncc1
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/h25H,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;d12s13;s8d15;d5s9;s16s17;;s18s21;s10d11;d20;s12s24;;;;s19s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s25;s26;s26;/rC:-5.7675,.2111,0;-4.8197,-.1079,0;-1.9689,-1.0464,0;-2.9181,-.7316,0;-6.5196,-.4558,0;-.8675,.4975,0;.8675,.4975,0;-2.5104,-2.6949,0;-5.3685,-1.7539,0;-.8675,1.5027,0;.8675,1.5027,0;-.5017,-3.2879,0;-1.7613,-2.0246,0;-4.6164,-1.087,0;-3.6672,-1.4018,0;;-.8107,-2.3353,0;-3.4672,-2.3869,0;-6.3239,-1.4417,0;0,-1.75,0;-5.5167,-4.2205,0;-4.7714,-3.5537,0;0,2.0104,0;.8111,-2.3356,0;.4999,-3.2907,0;-7.8203,-2.7687,0;-7.7356,-1.357,0;-6.4086,-2.8534,0;-7.0721,-2.1052,0;-5.8671,.7011,0;-4.4456,.2239,0;-1.5963,-.713,0;-3.0198,-.242,0;-6.9935,-.2963,0;-1.3001,.2469,0;1.3001,.2469,0;-2.4066,-3.184,0;-5.2668,-2.2435,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7962,-3.6919,0;-5.8501,-3.8478,0;-5.1833,-4.5931,0;-5.8893,-4.5539,0;-5.1048,-3.1811,0;-4.438,-3.9263,0;.7931,-3.6958,0;-8.2946,-2.6106,0;-7.72,-3.2585,0;
Duplicates	CHEMBL5187306_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187306_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187306_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187306_t0.sdf