CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185501_s0 (2527288)

Formula C₂₂H₂₃N₃O₅S₂

MW 473.56

InChIKey ROJVYPXXVVCPGD-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.0587

PSA 140.07

MR 130.609

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.99905

PM7_Total_Energy_ev -5398.23563

PM7_Electronic_Energy_ev -47001.64592

PM7_Dipole_Debye 7.21709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.206

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 450.91

PM7_COSMO_Volue_cubic_ang 532.01

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 8.206

PM7_Energy_Gap_ev 7.19

PM7_Global_Hardness_ev 3.595

PM7_Global_Softness_ev 0.27816411682892905

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -0.89875

PM7_Electrophilicity_ev 2.9570682892906817

OPENEYE_Name 4-[(3~{R})-5-(2-thienyl)-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

SMILES c1cc(sc1)C2=NN(C(C2)c3ccc(c(c3OC)OC)OC)c4ccc(cc4)S(=O)(=O)N

Canonical_SMILES COc1ccc(c(c1OC)OC)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1cccs1

InChI 1/C22H23N3O5S2/c1-28-19-11-10-16(21(29-2)22(19)30-3)18-13-17(20-5-4-12-31-20)24-25(18)14-6-8-15(9-7-14)32(23,26)27/h4-12,18H,13H2,1-3H3,(H2,23,26,27)/f/h23H2

InChI_3D 1S/C22H23N3O5S2/c1-28-19-11-10-16(21(29-2)22(19)30-3)18-13-17(20-5-4-12-31-20)24-25(18)14-6-8-15(9-7-14)32(23,26)27/h4-12,18H,13H2,1-3H3,(H2,23,26,27)/t18-/m1/s1

AuxInfo 1/1/N:20,21,22,1,8,3,4,6,7,2,5,9,18,11,15,10,17,19,12,16,13,14,25,23,24,26,27,28,29,30,31,32/E:(6,7)(8,9)(26,27)/F:m/E:m/CRV:32.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;d1;s2;s3d4;s5;d10;d12s13;s6d7;d8;s16;s17;s10s18;;;;d17;s11s19s23;;;;s12s20;s13s21;s14s22;s9s16;s15s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s25;/rC:2.8995,-1.7644,0;-2.0122,-.7534,0;-.369,3.0388,0;1.366,3.0414,0;-2.9242,-1.1635,0;-.3705,4.044,0;1.3645,4.0466,0;2.5899,-.8119,0;2.0892,-2.3501,0;-1.9056,.241,0;.4993,2.5426,0;-3.738,-.5734,0;-2.7194,.8311,0;-3.6397,.4269,0;.4962,4.553,0;1.5883,-.8097,0;1.0015,0,0;;-.3065,.9518,0;-4.7507,-1.9785,0;-3.4205,2.4149,0;-5.3624,.6065,0;1.3133,.9518,0;.5008,1.5426,0;.4931,6.553,0;-.5053,5.5515,0;1.4947,5.5545,0;-4.65,-.9836,0;-2.6127,1.8254,0;-4.4492,1.014,0;1.2777,-1.7651,0;.4947,5.553,0;3.3749,-1.9194,0;-1.6074,-1.0469,0;-.8013,2.7875,0;1.799,2.7915,0;-2.9754,-1.6609,0;-.8047,4.292,0;1.7978,4.296,0;2.8842,-.4077,0;2.0895,-2.8501,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-4.2533,-2.0289,0;-5.2482,-1.9281,0;-4.8011,-2.476,0;-3.7153,2.011,0;-3.1258,2.8188,0;-3.8244,2.7096,0;-5.1586,.1499,0;-5.5661,1.0631,0;-5.819,.4028,0;.0597,6.8023,0;.9258,6.8037,0;

Duplicates CHEMBL5185501_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185501_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185501_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185501_s0.sdf

Formula	C₂₂H₂₃N₃O₅S₂
MW	473.56
InChIKey	ROJVYPXXVVCPGD-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.0587
PSA	140.07
MR	130.609
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.99905
PM7_Total_Energy_ev	-5398.23563
PM7_Electronic_Energy_ev	-47001.64592
PM7_Dipole_Debye	7.21709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.206
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	450.91
PM7_COSMO_Volue_cubic_ang	532.01
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	8.206
PM7_Energy_Gap_ev	7.19
PM7_Global_Hardness_ev	3.595
PM7_Global_Softness_ev	0.27816411682892905
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-0.89875
PM7_Electrophilicity_ev	2.9570682892906817
OPENEYE_Name	4-[(3~{R})-5-(2-thienyl)-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILES	c1cc(sc1)C2=NN(C(C2)c3ccc(c(c3OC)OC)OC)c4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	COc1ccc(c(c1OC)OC)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1cccs1
InChI	1/C22H23N3O5S2/c1-28-19-11-10-16(21(29-2)22(19)30-3)18-13-17(20-5-4-12-31-20)24-25(18)14-6-8-15(9-7-14)32(23,26)27/h4-12,18H,13H2,1-3H3,(H2,23,26,27)/f/h23H2
InChI_3D	1S/C22H23N3O5S2/c1-28-19-11-10-16(21(29-2)22(19)30-3)18-13-17(20-5-4-12-31-20)24-25(18)14-6-8-15(9-7-14)32(23,26)27/h4-12,18H,13H2,1-3H3,(H2,23,26,27)/t18-/m1/s1
AuxInfo	1/1/N:20,21,22,1,8,3,4,6,7,2,5,9,18,11,15,10,17,19,12,16,13,14,25,23,24,26,27,28,29,30,31,32/E:(6,7)(8,9)(26,27)/F:m/E:m/CRV:32.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;d1;s2;s3d4;s5;d10;d12s13;s6d7;d8;s16;s17;s10s18;;;;d17;s11s19s23;;;;s12s20;s13s21;s14s22;s9s16;s15s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s25;/rC:2.8995,-1.7644,0;-2.0122,-.7534,0;-.369,3.0388,0;1.366,3.0414,0;-2.9242,-1.1635,0;-.3705,4.044,0;1.3645,4.0466,0;2.5899,-.8119,0;2.0892,-2.3501,0;-1.9056,.241,0;.4993,2.5426,0;-3.738,-.5734,0;-2.7194,.8311,0;-3.6397,.4269,0;.4962,4.553,0;1.5883,-.8097,0;1.0015,0,0;;-.3065,.9518,0;-4.7507,-1.9785,0;-3.4205,2.4149,0;-5.3624,.6065,0;1.3133,.9518,0;.5008,1.5426,0;.4931,6.553,0;-.5053,5.5515,0;1.4947,5.5545,0;-4.65,-.9836,0;-2.6127,1.8254,0;-4.4492,1.014,0;1.2777,-1.7651,0;.4947,5.553,0;3.3749,-1.9194,0;-1.6074,-1.0469,0;-.8013,2.7875,0;1.799,2.7915,0;-2.9754,-1.6609,0;-.8047,4.292,0;1.7978,4.296,0;2.8842,-.4077,0;2.0895,-2.8501,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-4.2533,-2.0289,0;-5.2482,-1.9281,0;-4.8011,-2.476,0;-3.7153,2.011,0;-3.1258,2.8188,0;-3.8244,2.7096,0;-5.1586,.1499,0;-5.5661,1.0631,0;-5.819,.4028,0;.0597,6.8023,0;.9258,6.8037,0;
Duplicates	CHEMBL5185501_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185501_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185501_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185501_s0.sdf