CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197939 (2540845)

Formula C₁₉H₂₀BrN₃O₃S

MW 450.35

InChIKey BXGPJFYYESSDNX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.7512

PSA 88.58

MR 108.546

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.77632

PM7_Total_Energy_ev -4446.66081

PM7_Electronic_Energy_ev -36512.78869

PM7_Dipole_Debye 7.12579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 375.89

PM7_COSMO_Volue_cubic_ang 472.05

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 2.974218955106327

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

SMILES c1ccc2c(c1)ccn2CCC(=O)NCCNS(=O)(=O)c3ccc(cc3)Br

Canonical_SMILES O=C(CCn1ccc2c1cccc2)NCCNS(=O)(=O)c1ccc(cc1)Br

InChI 1/C19H20BrN3O3S/c20-16-5-7-17(8-6-16)27(25,26)22-12-11-21-19(24)10-14-23-13-9-15-3-1-2-4-18(15)23/h1-9,13,22H,10-12,14H2,(H,21,24)/f/h21H

InChI_3D 1S/C19H20BrN3O3S/c20-16-5-7-17(8-6-16)27(25,26)22-12-11-21-19(24)10-14-23-13-9-15-3-1-2-4-18(15)23/h1-9,13,22H,10-12,14H2,(H,21,24)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,16,18,19,10,17,11,14,13,12,15,27,21,22,20,23,24,25,26/E:(5,6)(7,8)(25,26)/F:m/E:m/CRV:27.6/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;d3s9;d4s11;s5d6;s7d8;;s15;s16;;s18;s10s12s17;s15s18;s19;d15;;;s13s22d24d25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.5628,9.0419,0;2.8522,10.2029,0;.8902,9.7889,0;2.1796,10.9499,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.5404,9.2527,0;1.1952,10.7467,0;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;3.2096,8.5095,0;.526,11.4898,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.409,8.5662,0;3.3414,10.3061,0;.4015,9.6835,0;2.3355,11.4249,0;2.8483,-.788,0;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;

Duplicates CHEMBL5197939

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197939.sdf

Formula	C₁₉H₂₀BrN₃O₃S
MW	450.35
InChIKey	BXGPJFYYESSDNX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.7512
PSA	88.58
MR	108.546
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.77632
PM7_Total_Energy_ev	-4446.66081
PM7_Electronic_Energy_ev	-36512.78869
PM7_Dipole_Debye	7.12579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	375.89
PM7_COSMO_Volue_cubic_ang	472.05
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	2.974218955106327
OPENEYE_Name	~{N}-[2-[(4-bromophenyl)sulfonylamino]ethyl]-3-indol-1-yl-propanamide
SMILES	c1ccc2c(c1)ccn2CCC(=O)NCCNS(=O)(=O)c3ccc(cc3)Br
Canonical_SMILES	O=C(CCn1ccc2c1cccc2)NCCNS(=O)(=O)c1ccc(cc1)Br
InChI	1/C19H20BrN3O3S/c20-16-5-7-17(8-6-16)27(25,26)22-12-11-21-19(24)10-14-23-13-9-15-3-1-2-4-18(15)23/h1-9,13,22H,10-12,14H2,(H,21,24)/f/h21H
InChI_3D	1S/C19H20BrN3O3S/c20-16-5-7-17(8-6-16)27(25,26)22-12-11-21-19(24)10-14-23-13-9-15-3-1-2-4-18(15)23/h1-9,13,22H,10-12,14H2,(H,21,24)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,16,18,19,10,17,11,14,13,12,15,27,21,22,20,23,24,25,26/E:(5,6)(7,8)(25,26)/F:m/E:m/CRV:27.6/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;d3s9;d4s11;s5d6;s7d8;;s15;s16;;s18;s10s12s17;s15s18;s19;d15;;;s13s22d24d25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.5628,9.0419,0;2.8522,10.2029,0;.8902,9.7889,0;2.1796,10.9499,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.5404,9.2527,0;1.1952,10.7467,0;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;3.2096,8.5095,0;.526,11.4898,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.409,8.5662,0;3.3414,10.3061,0;.4015,9.6835,0;2.3355,11.4249,0;2.8483,-.788,0;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;
Duplicates	CHEMBL5197939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197939.sdf