CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104279 (4431)

Formula C₁₈H₁₅N₃O₃S

MW 353.39

InChIKey MLKHXLFEYOOYEY-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 4.2375

PSA 102.57

MR 99.8911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.14622

PM7_Total_Energy_ev -4033.66484

PM7_Electronic_Energy_ev -29594.53737

PM7_Dipole_Debye 3.73625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 349.78

PM7_COSMO_Volue_cubic_ang 387.88

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 3.01898391139412

OPENEYE_Name (3~{Z})-3-[(1-methylindol-3-yl)methylene]-2-oxo-indoline-5-sulfonamide

SMILES c1ccc2c(c1)c(cn2C)C=C3c4cc(ccc4NC3=O)S(=O)(=O)N

Canonical_SMILES O=C1Nc2c(/C/1=C/c1cn(c3c1cccc3)C)cc(cc2)S(=O)(=O)N

InChI 1/C18H15N3O3S/c1-21-10-11(13-4-2-3-5-17(13)21)8-15-14-9-12(25(19,23)24)6-7-16(14)20-18(15)22/h2-10H,1H3,(H,20,22)(H2,19,23,24)/f/h20H,19H2

InChI_3D 1S/C18H15N3O3S/c1-21-10-11(13-4-2-3-5-17(13)21)8-15-14-9-12(25(19,23)24)6-7-16(14)20-18(15)22/h2-10H,1H3,(H,20,22)(H2,19,23,24)/b15-8-

AuxInfo 1/1/N:18,1,2,3,4,6,5,17,7,8,11,14,9,10,15,13,12,16,21,20,19,22,23,24,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s7;d8s9;d4s9;s5d10;s6d7;s10;s15;s11w15;;s8s12s18;s13s16;;d16;;;s14s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s18;s20;s21;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.2196,-3.8099,0;5.805,-4.7262,0;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;3.0028,2.268,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;3.4837,-5.336,0;5.3095,-6.1523,0;4.3966,-5.7442,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.7169,-3.7577,0;6.0977,-5.1316,0;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;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;

Duplicates CHEMBL104279;CHEMBL3430785

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104279.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104279.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104279.sdf

Formula	C₁₈H₁₅N₃O₃S
MW	353.39
InChIKey	MLKHXLFEYOOYEY-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	4.2375
PSA	102.57
MR	99.8911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.14622
PM7_Total_Energy_ev	-4033.66484
PM7_Electronic_Energy_ev	-29594.53737
PM7_Dipole_Debye	3.73625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	349.78
PM7_COSMO_Volue_cubic_ang	387.88
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	3.01898391139412
OPENEYE_Name	(3~{Z})-3-[(1-methylindol-3-yl)methylene]-2-oxo-indoline-5-sulfonamide
SMILES	c1ccc2c(c1)c(cn2C)C=C3c4cc(ccc4NC3=O)S(=O)(=O)N
Canonical_SMILES	O=C1Nc2c(/C/1=C/c1cn(c3c1cccc3)C)cc(cc2)S(=O)(=O)N
InChI	1/C18H15N3O3S/c1-21-10-11(13-4-2-3-5-17(13)21)8-15-14-9-12(25(19,23)24)6-7-16(14)20-18(15)22/h2-10H,1H3,(H,20,22)(H2,19,23,24)/f/h20H,19H2
InChI_3D	1S/C18H15N3O3S/c1-21-10-11(13-4-2-3-5-17(13)21)8-15-14-9-12(25(19,23)24)6-7-16(14)20-18(15)22/h2-10H,1H3,(H,20,22)(H2,19,23,24)/b15-8-
AuxInfo	1/1/N:18,1,2,3,4,6,5,17,7,8,11,14,9,10,15,13,12,16,21,20,19,22,23,24,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s7;d8s9;d4s9;s5d10;s6d7;s10;s15;s11w15;;s8s12s18;s13s16;;d16;;;s14s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s18;s20;s21;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.2196,-3.8099,0;5.805,-4.7262,0;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;3.0028,2.268,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;3.4837,-5.336,0;5.3095,-6.1523,0;4.3966,-5.7442,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.7169,-3.7577,0;6.0977,-5.1316,0;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;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;
Duplicates	CHEMBL104279;CHEMBL3430785
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104279.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104279.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104279.sdf