CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105740 (5956)

Formula C₂₃H₂₅N₃O₄S

MW 439.53

InChIKey PNCQDISTALTMCA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 5.2236

PSA 97.81

MR 125.705

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.39869

PM7_Total_Energy_ev -5078.06214

PM7_Electronic_Energy_ev -43314.14134

PM7_Dipole_Debye 5.03536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 446.21

PM7_COSMO_Volue_cubic_ang 508.91

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 7.313

PM7_Global_Hardness_ev 3.6565

PM7_Global_Softness_ev 0.2734855736359907

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -0.914125

PM7_Electrophilicity_ev 2.9828483864351156

OPENEYE_Name (3~{Z})-~{N}-isobutyl-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-2-oxo-indoline-5-sulfonamide

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

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

InChI 1/C23H25N3O4S/c1-14(2)12-24-31(28,29)17-6-7-21-19(11-17)20(23(27)25-21)9-15-13-26(3)22-8-5-16(30-4)10-18(15)22/h5-11,13-14,24H,12H2,1-4H3,(H,25,27)/f/h25H

InChI_3D 1S/C23H25N3O4S/c1-14(2)12-24-31(28,29)17-6-7-21-19(11-17)20(23(27)25-21)9-15-13-26(3)22-8-5-16(30-4)10-18(15)22/h5-11,13-14,24H,12H2,1-4H3,(H,25,27)/b20-9-

AuxInfo 1/1/N:18,19,20,21,3,4,2,1,17,5,6,22,7,23,10,13,14,8,9,15,12,11,16,26,25,24,27,28,29,30,31/E:(1,2)(28,29)/F:m/E:m/CRV:31.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;;;;s18s19s22;s7s11s20;s12s16;s22;d16;;;s13s21;s14s26d28d29;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;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;4.0455,-9.5482,0;5.442,-9.7716,0;3.0028,2.268,0;-.8639,-1.5013,0;4.2689,-8.1517,0;4.8554,-8.9616,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.6823,-7.3418,0;4.8568,-.5164,0;3.1776,-6.0207,0;5.0034,-6.837,0;-.8653,-.5013,0;4.0905,-6.4289,0;.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;3.7522,-9.1432,0;4.3388,-9.9531,0;3.6405,-9.8414,0;5.037,-10.0648,0;5.8469,-9.4783,0;5.7352,-10.1765,0;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;4.6738,-7.8584,0;3.8639,-8.445,0;5.2604,-8.6684,0;6.2899,-1.8114,0;3.185,-7.3933,0;

Duplicates CHEMBL105740

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105740.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105740.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105740.sdf

Formula	C₂₃H₂₅N₃O₄S
MW	439.53
InChIKey	PNCQDISTALTMCA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	5.2236
PSA	97.81
MR	125.705
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.39869
PM7_Total_Energy_ev	-5078.06214
PM7_Electronic_Energy_ev	-43314.14134
PM7_Dipole_Debye	5.03536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	446.21
PM7_COSMO_Volue_cubic_ang	508.91
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	7.313
PM7_Global_Hardness_ev	3.6565
PM7_Global_Softness_ev	0.2734855736359907
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-0.914125
PM7_Electrophilicity_ev	2.9828483864351156
OPENEYE_Name	(3~{Z})-~{N}-isobutyl-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-2-oxo-indoline-5-sulfonamide
SMILES	c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)NCC(C)C)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)S(=O)(=O)NCC(C)C)cn2C
InChI	1/C23H25N3O4S/c1-14(2)12-24-31(28,29)17-6-7-21-19(11-17)20(23(27)25-21)9-15-13-26(3)22-8-5-16(30-4)10-18(15)22/h5-11,13-14,24H,12H2,1-4H3,(H,25,27)/f/h25H
InChI_3D	1S/C23H25N3O4S/c1-14(2)12-24-31(28,29)17-6-7-21-19(11-17)20(23(27)25-21)9-15-13-26(3)22-8-5-16(30-4)10-18(15)22/h5-11,13-14,24H,12H2,1-4H3,(H,25,27)/b20-9-
AuxInfo	1/1/N:18,19,20,21,3,4,2,1,17,5,6,22,7,23,10,13,14,8,9,15,12,11,16,26,25,24,27,28,29,30,31/E:(1,2)(28,29)/F:m/E:m/CRV:31.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;;;;s18s19s22;s7s11s20;s12s16;s22;d16;;;s13s21;s14s26d28d29;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;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;4.0455,-9.5482,0;5.442,-9.7716,0;3.0028,2.268,0;-.8639,-1.5013,0;4.2689,-8.1517,0;4.8554,-8.9616,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.6823,-7.3418,0;4.8568,-.5164,0;3.1776,-6.0207,0;5.0034,-6.837,0;-.8653,-.5013,0;4.0905,-6.4289,0;.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;3.7522,-9.1432,0;4.3388,-9.9531,0;3.6405,-9.8414,0;5.037,-10.0648,0;5.8469,-9.4783,0;5.7352,-10.1765,0;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;4.6738,-7.8584,0;3.8639,-8.445,0;5.2604,-8.6684,0;6.2899,-1.8114,0;3.185,-7.3933,0;
Duplicates	CHEMBL105740
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105740.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105740.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105740.sdf