CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192212 (2534583)

Formula C₁₉H₂₀BrN₃O₄S

MW 466.35

InChIKey XPUQVKSWDLQTPK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.4568

PSA 108.81

MR 110.569

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.13954

PM7_Total_Energy_ev -4742.12868

PM7_Electronic_Energy_ev -40486.88459

PM7_Dipole_Debye 6.75318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 375.83

PM7_COSMO_Volue_cubic_ang 479.08

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 2.9051353135313533

OPENEYE_Name ~{N}-[2-[(5-bromo-2-hydroxy-phenyl)sulfonylamino]ethyl]-3-indol-1-yl-propanamide

SMILES c1ccc2c(c1)ccn2CCC(=O)NCCNS(=O)(=O)c3cc(ccc3O)Br

Canonical_SMILES O=C(CCn1ccc2c1cccc2)NCCNS(=O)(=O)c1cc(Br)ccc1O

InChI 1/C19H20BrN3O4S/c20-15-5-6-17(24)18(13-15)28(26,27)22-10-9-21-19(25)8-12-23-11-7-14-3-1-2-4-16(14)23/h1-7,11,13,22,24H,8-10,12H2,(H,21,25)/f/h21H

InChI_3D 1S/C19H20BrN3O4S/c20-15-5-6-17(24)18(13-15)28(26,27)22-10-9-21-19(25)8-12-23-11-7-14-3-1-2-4-16(14)23/h1-7,11,13,22,24H,8-10,12H2,(H,21,25)

AuxInfo 1/1/N:1,2,3,4,6,5,7,16,18,19,9,17,8,10,14,11,12,13,15,28,21,22,20,26,23,24,25,27/E:(26,27)/F:m/E:m/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;d3s7;d4s10;s5;s8d12;s6d8;;s15;s16;;s18;s9s11s17;s15s18;s19;d15;;;s12;s13s22d24d25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;.8896,9.7864,0;1.1988,10.7429,0;2.6938,-.3125,0;2.8496,10.2091,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;1.5619,9.0462,0;2.5404,9.2527,0;2.1804,10.9591,0;3.6208,4.1701,0;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;1.2543,8.0947,0;3.2096,8.5095,0;2.488,11.9106,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.4008,9.681,0;.8626,11.113,0;2.8483,-.788,0;3.3389,10.3124,0;3.7858,.5023,0;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;.7654,7.99,0;

Duplicates CHEMBL5192212

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192212.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192212.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192212.sdf

Formula	C₁₉H₂₀BrN₃O₄S
MW	466.35
InChIKey	XPUQVKSWDLQTPK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.4568
PSA	108.81
MR	110.569
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.13954
PM7_Total_Energy_ev	-4742.12868
PM7_Electronic_Energy_ev	-40486.88459
PM7_Dipole_Debye	6.75318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	375.83
PM7_COSMO_Volue_cubic_ang	479.08
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	2.9051353135313533
OPENEYE_Name	~{N}-[2-[(5-bromo-2-hydroxy-phenyl)sulfonylamino]ethyl]-3-indol-1-yl-propanamide
SMILES	c1ccc2c(c1)ccn2CCC(=O)NCCNS(=O)(=O)c3cc(ccc3O)Br
Canonical_SMILES	O=C(CCn1ccc2c1cccc2)NCCNS(=O)(=O)c1cc(Br)ccc1O
InChI	1/C19H20BrN3O4S/c20-15-5-6-17(24)18(13-15)28(26,27)22-10-9-21-19(25)8-12-23-11-7-14-3-1-2-4-16(14)23/h1-7,11,13,22,24H,8-10,12H2,(H,21,25)/f/h21H
InChI_3D	1S/C19H20BrN3O4S/c20-15-5-6-17(24)18(13-15)28(26,27)22-10-9-21-19(25)8-12-23-11-7-14-3-1-2-4-16(14)23/h1-7,11,13,22,24H,8-10,12H2,(H,21,25)
AuxInfo	1/1/N:1,2,3,4,6,5,7,16,18,19,9,17,8,10,14,11,12,13,15,28,21,22,20,26,23,24,25,27/E:(26,27)/F:m/E:m/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;d3s7;d4s10;s5;s8d12;s6d8;;s15;s16;;s18;s9s11s17;s15s18;s19;d15;;;s12;s13s22d24d25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;.8896,9.7864,0;1.1988,10.7429,0;2.6938,-.3125,0;2.8496,10.2091,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;1.5619,9.0462,0;2.5404,9.2527,0;2.1804,10.9591,0;3.6208,4.1701,0;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;1.2543,8.0947,0;3.2096,8.5095,0;2.488,11.9106,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.4008,9.681,0;.8626,11.113,0;2.8483,-.788,0;3.3389,10.3124,0;3.7858,.5023,0;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;.7654,7.99,0;
Duplicates	CHEMBL5192212
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192212.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192212.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192212.sdf