CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104373 (4542)

Formula C₂₇H₂₅N₃O₅S

MW 503.57

InChIKey KPEHXZSIMKSBHX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.73

logP 5.7764

PSA 107.04

MR 142.263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.64688

PM7_Total_Energy_ev -5863.78452

PM7_Electronic_Energy_ev -51619.32884

PM7_Dipole_Debye 6.34035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 503.24

PM7_COSMO_Volue_cubic_ang 571.41

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 7.305

PM7_Global_Hardness_ev 3.6525

PM7_Global_Softness_ev 0.2737850787132101

PM7_Chemical_Potential_ev -4.6745

PM7_Electronigativity_ev 4.6745

PM7_Back_Donation_Energy_ev -0.913125

PM7_Electrophilicity_ev 2.9912320670773442

OPENEYE_Name (3~{Z})-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-~{N}-[(4-methoxyphenyl)methyl]-2-oxo-indoline-5-sulfonamide

SMILES c1cc(ccc1CNS(=O)(=O)c2ccc3c(c2)C(=Cc4cn(c5c4cc(cc5)OC)C)C(=O)N3)OC

Canonical_SMILES COc1ccc(cc1)CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(c3c1cc(OC)cc3)C)/C(=O)N2

InChI 1/C27H25N3O5S/c1-30-16-18(22-13-20(35-3)8-11-26(22)30)12-24-23-14-21(9-10-25(23)29-27(24)31)36(32,33)28-15-17-4-6-19(34-2)7-5-17/h4-14,16,28H,15H2,1-3H3,(H,29,31)/f/h29H

InChI_3D 1S/C27H25N3O5S/c1-30-16-18(22-13-20(35-3)8-11-26(22)30)12-24-23-14-21(9-10-25(23)29-27(24)31)36(32,33)28-15-17-4-6-19(34-2)7-5-17/h4-14,16,28H,15H2,1-3H3,(H,29,31)/b24-12-

AuxInfo 1/1/N:24,25,26,1,2,5,6,7,8,4,3,23,9,10,27,11,15,14,18,19,20,12,13,21,17,16,22,30,29,28,31,32,33,34,35,36/E:(4,5)(6,7)(32,33)/F:m/E:m/CRV:36.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;;s9;s10;d11s12;s1d2;s3d12;s4d13;s5d6;s7d9;s8d10;s13;s21;s14w21;;;;s15;s11s16s24;s17s22;s27;d22;;;s18s25;s19s26;s20s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;/rC:2.0955,-7.2199,0;1.9168,-5.4941,0;.868,1.5138,0;6.7215,-3.2526,0;1.0956,-7.3234,0;.9169,-5.5976,0;0,1.0058,0;6.3069,-4.1689,0;.868,-.4978,0;4.7209,-3.4627,0;3.2858,.5023,0;1.736,-.0012,0;5.1241,-2.5476,0;2.6938,-.3125,0;2.501,-6.3058,0;1.736,1.0058,0;6.1256,-2.4424,0;.5013,-6.5128,0;;5.3066,-4.2739,0;4.7145,-1.6275,0;5.463,-.9536,0;3.0028,-1.2636,0;3.0028,2.268,0;-.9016,-7.5287,0;-.8639,-1.5013,0;3.4956,-6.2028,0;2.6938,1.3169,0;6.335,-1.4573,0;4.4903,-6.0998,0;5.3587,.0409,0;3.9856,-4.7787,0;5.8114,-5.595,0;-.4934,-6.6158,0;-.8653,-.5013,0;4.8985,-5.1869,0;2.3893,-7.6244,0;2.1215,-5.0379,0;.868,2.0138,0;7.2188,-3.2004,0;.8929,-7.7805,0;.6248,-5.1918,0;-.4337,1.2545,0;6.5996,-4.5743,0;.8677,-.9978,0;4.2237,-3.5151,0;3.7858,.5023,0;2.6682,-1.6351,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.4451,-7.7328,0;-1.358,-7.3247,0;-1.1056,-7.9852,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4441,-5.7054,0;3.5471,-6.7001,0;6.7918,-1.254,0;4.7836,-6.5047,0;

Duplicates CHEMBL104373

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104373.sdf

Formula	C₂₇H₂₅N₃O₅S
MW	503.57
InChIKey	KPEHXZSIMKSBHX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.73
logP	5.7764
PSA	107.04
MR	142.263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.64688
PM7_Total_Energy_ev	-5863.78452
PM7_Electronic_Energy_ev	-51619.32884
PM7_Dipole_Debye	6.34035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	503.24
PM7_COSMO_Volue_cubic_ang	571.41
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	7.305
PM7_Global_Hardness_ev	3.6525
PM7_Global_Softness_ev	0.2737850787132101
PM7_Chemical_Potential_ev	-4.6745
PM7_Electronigativity_ev	4.6745
PM7_Back_Donation_Energy_ev	-0.913125
PM7_Electrophilicity_ev	2.9912320670773442
OPENEYE_Name	(3~{Z})-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-~{N}-[(4-methoxyphenyl)methyl]-2-oxo-indoline-5-sulfonamide
SMILES	c1cc(ccc1CNS(=O)(=O)c2ccc3c(c2)C(=Cc4cn(c5c4cc(cc5)OC)C)C(=O)N3)OC
Canonical_SMILES	COc1ccc(cc1)CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(c3c1cc(OC)cc3)C)/C(=O)N2
InChI	1/C27H25N3O5S/c1-30-16-18(22-13-20(35-3)8-11-26(22)30)12-24-23-14-21(9-10-25(23)29-27(24)31)36(32,33)28-15-17-4-6-19(34-2)7-5-17/h4-14,16,28H,15H2,1-3H3,(H,29,31)/f/h29H
InChI_3D	1S/C27H25N3O5S/c1-30-16-18(22-13-20(35-3)8-11-26(22)30)12-24-23-14-21(9-10-25(23)29-27(24)31)36(32,33)28-15-17-4-6-19(34-2)7-5-17/h4-14,16,28H,15H2,1-3H3,(H,29,31)/b24-12-
AuxInfo	1/1/N:24,25,26,1,2,5,6,7,8,4,3,23,9,10,27,11,15,14,18,19,20,12,13,21,17,16,22,30,29,28,31,32,33,34,35,36/E:(4,5)(6,7)(32,33)/F:m/E:m/CRV:36.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;;s9;s10;d11s12;s1d2;s3d12;s4d13;s5d6;s7d9;s8d10;s13;s21;s14w21;;;;s15;s11s16s24;s17s22;s27;d22;;;s18s25;s19s26;s20s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;/rC:2.0955,-7.2199,0;1.9168,-5.4941,0;.868,1.5138,0;6.7215,-3.2526,0;1.0956,-7.3234,0;.9169,-5.5976,0;0,1.0058,0;6.3069,-4.1689,0;.868,-.4978,0;4.7209,-3.4627,0;3.2858,.5023,0;1.736,-.0012,0;5.1241,-2.5476,0;2.6938,-.3125,0;2.501,-6.3058,0;1.736,1.0058,0;6.1256,-2.4424,0;.5013,-6.5128,0;;5.3066,-4.2739,0;4.7145,-1.6275,0;5.463,-.9536,0;3.0028,-1.2636,0;3.0028,2.268,0;-.9016,-7.5287,0;-.8639,-1.5013,0;3.4956,-6.2028,0;2.6938,1.3169,0;6.335,-1.4573,0;4.4903,-6.0998,0;5.3587,.0409,0;3.9856,-4.7787,0;5.8114,-5.595,0;-.4934,-6.6158,0;-.8653,-.5013,0;4.8985,-5.1869,0;2.3893,-7.6244,0;2.1215,-5.0379,0;.868,2.0138,0;7.2188,-3.2004,0;.8929,-7.7805,0;.6248,-5.1918,0;-.4337,1.2545,0;6.5996,-4.5743,0;.8677,-.9978,0;4.2237,-3.5151,0;3.7858,.5023,0;2.6682,-1.6351,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.4451,-7.7328,0;-1.358,-7.3247,0;-1.1056,-7.9852,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4441,-5.7054,0;3.5471,-6.7001,0;6.7918,-1.254,0;4.7836,-6.5047,0;
Duplicates	CHEMBL104373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104373.sdf