CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105438 (5644)

Formula C₂₃H₂₃N₃O₆S

MW 469.51

InChIKey BBSJLSSZMQQJCX-RZOVTVLGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 4.964

PSA 149.1

MR 127.383

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.64987

PM7_Total_Energy_ev -5642.23322

PM7_Electronic_Energy_ev -47527.66681

PM7_Dipole_Debye 3.45256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 458.48

PM7_COSMO_Volue_cubic_ang 522.42

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 2.992557734204793

OPENEYE_Name 5-[5-methoxy-3-[(~{Z})-(2-oxo-5-sulfamoyl-indolin-3-ylidene)methyl]indol-1-yl]pentanoic acid

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

Canonical_SMILES COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)S(=O)(=O)N)cn2CCCCC(=O)O

InChI 1/C23H23N3O6S/c1-32-15-5-8-21-17(11-15)14(13-26(21)9-3-2-4-22(27)28)10-19-18-12-16(33(24,30)31)6-7-20(18)25-23(19)29/h5-8,10-13H,2-4,9H2,1H3,(H,25,29)(H,27,28)(H2,24,30,31)/f/h25,27H,24H2

InChI_3D 1S/C23H23N3O6S/c1-32-15-5-8-21-17(11-15)14(13-26(21)9-3-2-4-22(27)28)10-19-18-12-16(33(24,30)31)6-7-20(18)25-23(19)29/h5-8,10-13H,2-4,9H2,1H3,(H,25,29)(H,27,28)(H2,24,30,31)/b19-10-

AuxInfo 1/1/N:19,21,22,20,3,4,2,1,23,17,5,6,7,10,13,14,8,9,15,12,11,18,16,26,25,24,28,31,27,29,30,32,33/E:(27,28)(30,31)/F:19,21,22,20,3,4,2,1,23,17,5,6,7,10,13,14,8,9,15,12,11,18,16,26,25,24,31,28,27,29,30,32,33/E:(30,31)/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;s18;s20;s21;s22;s7s11s23;s12s16;;d16;d18;;;s18;s13s19;s14s26d29d30;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s26;s31;/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;4.2388,6.0722,0;-.8639,-1.5013,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;5.217,6.2801,0;3.4837,-5.336,0;5.3095,-6.1523,0;3.5697,6.8153,0;-.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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;3.7242,7.2909,0;

Duplicates CHEMBL105438

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105438.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105438.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105438.sdf

Formula	C₂₃H₂₃N₃O₆S
MW	469.51
InChIKey	BBSJLSSZMQQJCX-RZOVTVLGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	4.964
PSA	149.1
MR	127.383
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.64987
PM7_Total_Energy_ev	-5642.23322
PM7_Electronic_Energy_ev	-47527.66681
PM7_Dipole_Debye	3.45256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	458.48
PM7_COSMO_Volue_cubic_ang	522.42
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	2.992557734204793
OPENEYE_Name	5-[5-methoxy-3-[(~{Z})-(2-oxo-5-sulfamoyl-indolin-3-ylidene)methyl]indol-1-yl]pentanoic acid
SMILES	c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)N)CCCCC(=O)O)OC
Canonical_SMILES	COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)S(=O)(=O)N)cn2CCCCC(=O)O
InChI	1/C23H23N3O6S/c1-32-15-5-8-21-17(11-15)14(13-26(21)9-3-2-4-22(27)28)10-19-18-12-16(33(24,30)31)6-7-20(18)25-23(19)29/h5-8,10-13H,2-4,9H2,1H3,(H,25,29)(H,27,28)(H2,24,30,31)/f/h25,27H,24H2
InChI_3D	1S/C23H23N3O6S/c1-32-15-5-8-21-17(11-15)14(13-26(21)9-3-2-4-22(27)28)10-19-18-12-16(33(24,30)31)6-7-20(18)25-23(19)29/h5-8,10-13H,2-4,9H2,1H3,(H,25,29)(H,27,28)(H2,24,30,31)/b19-10-
AuxInfo	1/1/N:19,21,22,20,3,4,2,1,23,17,5,6,7,10,13,14,8,9,15,12,11,18,16,26,25,24,28,31,27,29,30,32,33/E:(27,28)(30,31)/F:19,21,22,20,3,4,2,1,23,17,5,6,7,10,13,14,8,9,15,12,11,18,16,26,25,24,31,28,27,29,30,32,33/E:(30,31)/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;s18;s20;s21;s22;s7s11s23;s12s16;;d16;d18;;;s18;s13s19;s14s26d29d30;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s26;s31;/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;4.2388,6.0722,0;-.8639,-1.5013,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;5.217,6.2801,0;3.4837,-5.336,0;5.3095,-6.1523,0;3.5697,6.8153,0;-.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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;3.7242,7.2909,0;
Duplicates	CHEMBL105438
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105438.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105438.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105438.sdf