CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197034 (2539886)

Formula C₂₆H₂₇N₃O₅S

MW 493.58

InChIKey QZXFQVHZTDQDLF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 5.2733

PSA 118.04

MR 133.848

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.6266

PM7_Total_Energy_ev -5768.90033

PM7_Electronic_Energy_ev -54912.14071

PM7_Dipole_Debye 7.10853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 452.2

PM7_COSMO_Volue_cubic_ang 584.85

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.5335

PM7_Electronigativity_ev 4.5335

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.46582150569886

OPENEYE_Name ~{N}-[2-[(4-benzyloxy-2-hydroxy-phenyl)sulfonylamino]ethyl]-3-indol-1-yl-propanamide

SMILES c1ccc(cc1)COc2ccc(c(c2)O)S(=O)(=O)NCCNC(=O)CCn3ccc4c3cccc4

Canonical_SMILES O=C(CCn1ccc2c1cccc2)NCCNS(=O)(=O)c1ccc(cc1O)OCc1ccccc1

InChI 1/C26H27N3O5S/c30-24-18-22(34-19-20-6-2-1-3-7-20)10-11-25(24)35(32,33)28-15-14-27-26(31)13-17-29-16-12-21-8-4-5-9-23(21)29/h1-12,16,18,28,30H,13-15,17,19H2,(H,27,31)/f/h27H

InChI_3D 1S/C26H27N3O5S/c30-24-18-22(34-19-20-6-2-1-3-7-20)10-11-25(24)35(32,33)28-15-14-27-26(31)13-17-29-16-12-21-8-4-5-9-23(21)29/h1-12,16,18,28,30H,13-15,17,19H2,(H,27,31)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,10,11,12,23,25,26,14,24,13,22,16,15,18,17,19,20,21,28,29,27,33,30,31,32,34,35/E:(2,3)(6,7)(32,33)/F:m/E:m/CRV:35.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;;;d12;d6s12;d7s8;d9s15;s10d13;s13;s11d19;;s16;s21;s23;;s25;s14s17s24;s21s25;s26;d21;;;s19;s18s22;s20s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s33;/rC:-3.3967,10.656,0;;-3.0905,11.6079,0;-2.7297,9.9109,0;0,1.0058,0;.868,-.4978,0;-2.1072,11.8169,0;-1.7465,10.1199,0;.868,1.5138,0;2.1727,10.9574,0;2.8454,10.2104,0;2.6938,-.3125,0;.8834,9.7965,0;3.2858,.5023,0;1.736,-.0012,0;-1.4303,11.074,0;1.736,1.0058,0;1.1952,10.7467,0;1.556,9.0495,0;2.5404,9.2527,0;3.6208,4.1701,0;-.4521,11.2819,0;3.3118,3.219,0;3.0028,2.268,0;3.2607,5.8643,0;3.5697,6.8153,0;2.6938,1.3169,0;2.9517,4.9132,0;3.8787,7.7664,0;4.599,4.378,0;3.9527,9.1787,0;2.4664,7.8404,0;1.2442,8.0993,0;.526,11.4898,0;3.2096,8.5095,0;-3.8858,10.552,0;-.4327,-.2506,0;-3.4256,11.979,0;-2.8849,9.4356,0;-.4337,1.2545,0;.8677,-.9978,0;-1.9541,12.2929,0;-1.413,9.7473,0;.868,2.0138,0;2.3266,11.4332,0;3.3341,10.3158,0;2.8483,-.788,0;.3942,9.6932,0;3.7858,.5023,0;-.5561,11.771,0;-.3481,10.7928,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7362,5.7098,0;2.7852,6.0188,0;3.0942,6.9698,0;4.0452,6.6608,0;2.4626,4.8093,0;4.3678,7.8704,0;.7548,7.9968,0;

Duplicates CHEMBL5197034

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197034.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197034.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197034.sdf

Formula	C₂₆H₂₇N₃O₅S
MW	493.58
InChIKey	QZXFQVHZTDQDLF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	5.2733
PSA	118.04
MR	133.848
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.6266
PM7_Total_Energy_ev	-5768.90033
PM7_Electronic_Energy_ev	-54912.14071
PM7_Dipole_Debye	7.10853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	452.2
PM7_COSMO_Volue_cubic_ang	584.85
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.5335
PM7_Electronigativity_ev	4.5335
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.46582150569886
OPENEYE_Name	~{N}-[2-[(4-benzyloxy-2-hydroxy-phenyl)sulfonylamino]ethyl]-3-indol-1-yl-propanamide
SMILES	c1ccc(cc1)COc2ccc(c(c2)O)S(=O)(=O)NCCNC(=O)CCn3ccc4c3cccc4
Canonical_SMILES	O=C(CCn1ccc2c1cccc2)NCCNS(=O)(=O)c1ccc(cc1O)OCc1ccccc1
InChI	1/C26H27N3O5S/c30-24-18-22(34-19-20-6-2-1-3-7-20)10-11-25(24)35(32,33)28-15-14-27-26(31)13-17-29-16-12-21-8-4-5-9-23(21)29/h1-12,16,18,28,30H,13-15,17,19H2,(H,27,31)/f/h27H
InChI_3D	1S/C26H27N3O5S/c30-24-18-22(34-19-20-6-2-1-3-7-20)10-11-25(24)35(32,33)28-15-14-27-26(31)13-17-29-16-12-21-8-4-5-9-23(21)29/h1-12,16,18,28,30H,13-15,17,19H2,(H,27,31)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,10,11,12,23,25,26,14,24,13,22,16,15,18,17,19,20,21,28,29,27,33,30,31,32,34,35/E:(2,3)(6,7)(32,33)/F:m/E:m/CRV:35.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;;;d12;d6s12;d7s8;d9s15;s10d13;s13;s11d19;;s16;s21;s23;;s25;s14s17s24;s21s25;s26;d21;;;s19;s18s22;s20s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s33;/rC:-3.3967,10.656,0;;-3.0905,11.6079,0;-2.7297,9.9109,0;0,1.0058,0;.868,-.4978,0;-2.1072,11.8169,0;-1.7465,10.1199,0;.868,1.5138,0;2.1727,10.9574,0;2.8454,10.2104,0;2.6938,-.3125,0;.8834,9.7965,0;3.2858,.5023,0;1.736,-.0012,0;-1.4303,11.074,0;1.736,1.0058,0;1.1952,10.7467,0;1.556,9.0495,0;2.5404,9.2527,0;3.6208,4.1701,0;-.4521,11.2819,0;3.3118,3.219,0;3.0028,2.268,0;3.2607,5.8643,0;3.5697,6.8153,0;2.6938,1.3169,0;2.9517,4.9132,0;3.8787,7.7664,0;4.599,4.378,0;3.9527,9.1787,0;2.4664,7.8404,0;1.2442,8.0993,0;.526,11.4898,0;3.2096,8.5095,0;-3.8858,10.552,0;-.4327,-.2506,0;-3.4256,11.979,0;-2.8849,9.4356,0;-.4337,1.2545,0;.8677,-.9978,0;-1.9541,12.2929,0;-1.413,9.7473,0;.868,2.0138,0;2.3266,11.4332,0;3.3341,10.3158,0;2.8483,-.788,0;.3942,9.6932,0;3.7858,.5023,0;-.5561,11.771,0;-.3481,10.7928,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7362,5.7098,0;2.7852,6.0188,0;3.0942,6.9698,0;4.0452,6.6608,0;2.4626,4.8093,0;4.3678,7.8704,0;.7548,7.9968,0;
Duplicates	CHEMBL5197034
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197034.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197034.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197034.sdf