CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191580 (2533919)

Formula C₁₉H₁₉BrClN₃O₄S

MW 500.79

InChIKey JIBYALCQVBXZPU-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

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 1

XLogP3 0

XLogP 3.07

logP 5.1102

PSA 108.81

MR 115.579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.50065

PM7_Total_Energy_ev -4995.5432

PM7_Electronic_Energy_ev -43106.95454

PM7_Dipole_Debye 4.10072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -1.356

PM7_COSMO_Area_square_ang 373.84

PM7_COSMO_Volue_cubic_ang 508.27

PM7_Electron_Affinity_ev 1.356

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 3.4049485355648534

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

SMILES c1ccc2c(c1)ccn2CCC(=O)NCCNS(=O)(=O)c3cc(cc(c3O)Br)Cl

Canonical_SMILES O=C(CCn1ccc2c1cccc2)NCCNS(=O)(=O)c1cc(Cl)cc(c1O)Br

InChI 1/C19H19BrClN3O4S/c20-15-11-14(21)12-17(19(15)26)29(27,28)23-8-7-22-18(25)6-10-24-9-5-13-3-1-2-4-16(13)24/h1-5,9,11-12,23,26H,6-8,10H2,(H,22,25)/f/h22H

InChI_3D 1S/C19H19BrClN3O4S/c20-15-11-14(21)12-17(19(15)26)29(27,28)23-8-7-22-18(25)6-10-24-9-5-13-3-1-2-4-16(13)24/h1-5,9,11-12,23,26H,6-8,10H2,(H,22,25)

AuxInfo 1/1/N:1,2,3,4,5,16,18,19,8,17,7,6,9,13,14,10,12,15,11,29,28,21,22,20,23,26,24,25,27/E:(27,28)/F:m/E:m/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOOSClBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3s5;d4s9;;d6s11;s6d7;s7d11;;s15;s16;;s18;s8s10s17;s15s18;s19;d15;;;s11;s12s22d24d25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;2.8481,10.2042,0;1.1986,10.7427,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;1.5569,9.0451,0;2.5404,9.2527,0;2.1821,10.9503,0;.881,9.7891,0;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;1.2493,8.0936,0;3.2096,8.5095,0;2.4939,11.9004,0;-.0975,9.5826,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.3373,10.3075,0;.8657,11.1157,0;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;.7604,7.9889,0;

Duplicates CHEMBL5191580

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191580.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191580.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191580.sdf

Formula	C₁₉H₁₉BrClN₃O₄S
MW	500.79
InChIKey	JIBYALCQVBXZPU-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
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	1
XLogP3	0
XLogP	3.07
logP	5.1102
PSA	108.81
MR	115.579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.50065
PM7_Total_Energy_ev	-4995.5432
PM7_Electronic_Energy_ev	-43106.95454
PM7_Dipole_Debye	4.10072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-1.356
PM7_COSMO_Area_square_ang	373.84
PM7_COSMO_Volue_cubic_ang	508.27
PM7_Electron_Affinity_ev	1.356
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	3.4049485355648534
OPENEYE_Name	~{N}-[2-[(3-bromo-5-chloro-2-hydroxy-phenyl)sulfonylamino]ethyl]-3-indol-1-yl-propanamide
SMILES	c1ccc2c(c1)ccn2CCC(=O)NCCNS(=O)(=O)c3cc(cc(c3O)Br)Cl
Canonical_SMILES	O=C(CCn1ccc2c1cccc2)NCCNS(=O)(=O)c1cc(Cl)cc(c1O)Br
InChI	1/C19H19BrClN3O4S/c20-15-11-14(21)12-17(19(15)26)29(27,28)23-8-7-22-18(25)6-10-24-9-5-13-3-1-2-4-16(13)24/h1-5,9,11-12,23,26H,6-8,10H2,(H,22,25)/f/h22H
InChI_3D	1S/C19H19BrClN3O4S/c20-15-11-14(21)12-17(19(15)26)29(27,28)23-8-7-22-18(25)6-10-24-9-5-13-3-1-2-4-16(13)24/h1-5,9,11-12,23,26H,6-8,10H2,(H,22,25)
AuxInfo	1/1/N:1,2,3,4,5,16,18,19,8,17,7,6,9,13,14,10,12,15,11,29,28,21,22,20,23,26,24,25,27/E:(27,28)/F:m/E:m/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOOSClBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3s5;d4s9;;d6s11;s6d7;s7d11;;s15;s16;;s18;s8s10s17;s15s18;s19;d15;;;s11;s12s22d24d25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;2.8481,10.2042,0;1.1986,10.7427,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;1.5569,9.0451,0;2.5404,9.2527,0;2.1821,10.9503,0;.881,9.7891,0;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;1.2493,8.0936,0;3.2096,8.5095,0;2.4939,11.9004,0;-.0975,9.5826,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.3373,10.3075,0;.8657,11.1157,0;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;.7604,7.9889,0;
Duplicates	CHEMBL5191580
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191580.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191580.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191580.sdf