CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105427 (5632)

Formula C₂₂H₂₂N₄O₅S

MW 454.5

InChIKey FMAJMCVSAGAPDM-ARLKJREENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 4.1433

PSA 140.9

MR 123.806

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.08336

PM7_Total_Energy_ev -5396.57973

PM7_Electronic_Energy_ev -45810.67769

PM7_Dipole_Debye 3.35382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 436.32

PM7_COSMO_Volue_cubic_ang 505.01

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 3.0408393753485776

OPENEYE_Name 3-[[(3~{Z})-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-2-oxo-indolin-5-yl]sulfonylamino]propanamide

SMILES c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)NCCC(=O)N)C)OC

Canonical_SMILES COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)S(=O)(=O)NCCC(=O)N)cn2C

InChI 1/C22H22N4O5S/c1-26-12-13(16-10-14(31-2)3-6-20(16)26)9-18-17-11-15(4-5-19(17)25-22(18)28)32(29,30)24-8-7-21(23)27/h3-6,9-12,24H,7-8H2,1-2H3,(H2,23,27)(H,25,28)/f/h25H,23H2

InChI_3D 1S/C22H22N4O5S/c1-26-12-13(16-10-14(31-2)3-6-20(16)26)9-18-17-11-15(4-5-19(17)25-22(18)28)32(29,30)24-8-7-21(23)27/h3-6,9-12,24H,7-8H2,1-2H3,(H2,23,27)(H,25,28)/b18-9-

AuxInfo 1/1/N:19,20,3,4,2,1,21,22,17,5,6,7,10,13,14,8,9,15,12,11,18,16,25,26,24,23,28,27,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;;s18;s21;s7s11s19;s12s16;s18;s22;d16;d18;;;s13s20;s14s26d29d30;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s25;s26;/rC:.868,1.5138,0;6.2196,-3.8099,0;0,1.0058,0;5.805,-4.7262,0;.868,-.4978,0;4.219,-4.02,0;3.2858,.5023,0;1.736,-.0012,0;4.6223,-3.1049,0;2.6938,-.3125,0;1.736,1.0058,0;5.6238,-2.9997,0;;4.8047,-4.8313,0;4.2126,-2.1848,0;4.9612,-1.511,0;3.2345,-1.9769,0;5.7481,-9.0869,0;3.0028,2.268,0;-.8639,-1.5013,0;5.1615,-8.2769,0;4.575,-7.467,0;2.6938,1.3169,0;5.8331,-2.0147,0;5.3399,-9.9998,0;3.9885,-6.6571,0;4.8568,-.5164,0;6.7427,-8.9839,0;3.4837,-5.336,0;5.3095,-6.1523,0;-.8653,-.5013,0;4.3966,-5.7442,0;.868,2.0138,0;6.7169,-3.7577,0;-.4337,1.2545,0;6.0977,-5.1316,0;.8677,-.9978,0;3.7218,-4.0725,0;3.7858,.5023,0;2.8999,-2.3484,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;5.5665,-7.9837,0;4.7566,-8.5702,0;4.98,-7.1738,0;4.17,-7.7603,0;6.2899,-1.8114,0;4.8426,-10.0513,0;5.6332,-10.4048,0;3.4911,-6.7086,0;

Duplicates CHEMBL105427

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105427.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105427.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105427.sdf

Formula	C₂₂H₂₂N₄O₅S
MW	454.5
InChIKey	FMAJMCVSAGAPDM-ARLKJREENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	4.1433
PSA	140.9
MR	123.806
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.08336
PM7_Total_Energy_ev	-5396.57973
PM7_Electronic_Energy_ev	-45810.67769
PM7_Dipole_Debye	3.35382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	436.32
PM7_COSMO_Volue_cubic_ang	505.01
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	3.0408393753485776
OPENEYE_Name	3-[[(3~{Z})-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-2-oxo-indolin-5-yl]sulfonylamino]propanamide
SMILES	c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)NCCC(=O)N)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)S(=O)(=O)NCCC(=O)N)cn2C
InChI	1/C22H22N4O5S/c1-26-12-13(16-10-14(31-2)3-6-20(16)26)9-18-17-11-15(4-5-19(17)25-22(18)28)32(29,30)24-8-7-21(23)27/h3-6,9-12,24H,7-8H2,1-2H3,(H2,23,27)(H,25,28)/f/h25H,23H2
InChI_3D	1S/C22H22N4O5S/c1-26-12-13(16-10-14(31-2)3-6-20(16)26)9-18-17-11-15(4-5-19(17)25-22(18)28)32(29,30)24-8-7-21(23)27/h3-6,9-12,24H,7-8H2,1-2H3,(H2,23,27)(H,25,28)/b18-9-
AuxInfo	1/1/N:19,20,3,4,2,1,21,22,17,5,6,7,10,13,14,8,9,15,12,11,18,16,25,26,24,23,28,27,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;;s18;s21;s7s11s19;s12s16;s18;s22;d16;d18;;;s13s20;s14s26d29d30;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s25;s26;/rC:.868,1.5138,0;6.2196,-3.8099,0;0,1.0058,0;5.805,-4.7262,0;.868,-.4978,0;4.219,-4.02,0;3.2858,.5023,0;1.736,-.0012,0;4.6223,-3.1049,0;2.6938,-.3125,0;1.736,1.0058,0;5.6238,-2.9997,0;;4.8047,-4.8313,0;4.2126,-2.1848,0;4.9612,-1.511,0;3.2345,-1.9769,0;5.7481,-9.0869,0;3.0028,2.268,0;-.8639,-1.5013,0;5.1615,-8.2769,0;4.575,-7.467,0;2.6938,1.3169,0;5.8331,-2.0147,0;5.3399,-9.9998,0;3.9885,-6.6571,0;4.8568,-.5164,0;6.7427,-8.9839,0;3.4837,-5.336,0;5.3095,-6.1523,0;-.8653,-.5013,0;4.3966,-5.7442,0;.868,2.0138,0;6.7169,-3.7577,0;-.4337,1.2545,0;6.0977,-5.1316,0;.8677,-.9978,0;3.7218,-4.0725,0;3.7858,.5023,0;2.8999,-2.3484,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;5.5665,-7.9837,0;4.7566,-8.5702,0;4.98,-7.1738,0;4.17,-7.7603,0;6.2899,-1.8114,0;4.8426,-10.0513,0;5.6332,-10.4048,0;3.4911,-6.7086,0;
Duplicates	CHEMBL105427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105427.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105427.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105427.sdf