CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199889 (2542882)

Formula C₂₁H₁₈BrN₃O₂S

MW 456.36

InChIKey VKHXJKYGFGXZSS-HXTKINSTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.3506

PSA 93.31

MR 116.435

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.52887

PM7_Total_Energy_ev -4369.50511

PM7_Electronic_Energy_ev -36651.4578

PM7_Dipole_Debye 4.14948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 385.92

PM7_COSMO_Volue_cubic_ang 467.48

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 3.436657706691599

OPENEYE_Name 2-[1-[(4-bromo-1-naphthyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methyl-propanoic acid

SMILES c1ccc2c(c1)c(ccc2Br)Cn3c4cccnc4nc3SC(C(=O)O)(C)C

Canonical_SMILES OC(=O)C(Sc1nc2c(n1Cc1ccc(c3c1cccc3)Br)cccn2)(C)C

InChI 1/C21H18BrN3O2S/c1-21(2,19(26)27)28-20-24-18-17(8-5-11-23-18)25(20)12-13-9-10-16(22)15-7-4-3-6-14(13)15/h3-11H,12H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C21H18BrN3O2S/c1-21(2,19(26)27)28-20-24-18-17(8-5-11-23-18)25(20)12-13-9-10-16(22)15-7-4-3-6-14(13)15/h3-11H,12H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:18,19,1,2,3,4,5,7,6,8,9,20,12,10,11,14,13,15,17,16,21,28,22,23,24,25,26,27/E:(1,2)(26,27)/F:18,19,1,2,3,4,5,7,6,8,9,20,12,10,11,14,13,15,17,16,21,28,22,23,24,26,25,27/E:(1,2)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOSBrHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s6;s3;d4;d5s10;d6s10;s7;d8s11;d13;;;;;s12;s17s18s19;d9s15;s15d16;s13s16s20;d17;s17;s16s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s26;/rC:.9896,3.492,0;1.3003,4.4485,0;;1.6613,2.7504,0;2.2826,4.6633,0;4.2951,2.4206,0;.868,.5079,0;4.6046,3.3775,0;0,-1.0058,0;2.6417,2.9553,0;2.9512,3.9122,0;3.3119,2.2131,0;1.736,0,0;3.9308,4.1268,0;1.736,-1.0071,0;3.2858,-.5036,0;6.0359,-2.2355,0;6.4018,-.8694,0;4.6699,-1.8695,0;3.0029,1.262,0;5.5359,-1.3695,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;7.0359,-2.2354,0;5.536,-3.1015,0;5.0358,-.5035,0;4.2372,5.0787,0;.5007,3.3873,0;.9646,4.8191,0;-.4337,.2487,0;1.5066,2.2749,0;2.4371,5.1389,0;4.6297,2.049,0;.868,1.0079,0;5.0936,3.4816,0;-.4327,-1.2564,0;6.6519,-1.3024,0;6.1518,-.4364,0;6.8348,-.6194,0;4.4198,-1.4365,0;4.9199,-2.3025,0;4.2369,-2.1196,0;3.4784,1.1075,0;2.5273,1.4166,0;5.786,-3.5345,0;

Duplicates CHEMBL5199889

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199889.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199889.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199889.sdf

Formula	C₂₁H₁₈BrN₃O₂S
MW	456.36
InChIKey	VKHXJKYGFGXZSS-HXTKINSTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.3506
PSA	93.31
MR	116.435
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.52887
PM7_Total_Energy_ev	-4369.50511
PM7_Electronic_Energy_ev	-36651.4578
PM7_Dipole_Debye	4.14948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	385.92
PM7_COSMO_Volue_cubic_ang	467.48
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	3.436657706691599
OPENEYE_Name	2-[1-[(4-bromo-1-naphthyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methyl-propanoic acid
SMILES	c1ccc2c(c1)c(ccc2Br)Cn3c4cccnc4nc3SC(C(=O)O)(C)C
Canonical_SMILES	OC(=O)C(Sc1nc2c(n1Cc1ccc(c3c1cccc3)Br)cccn2)(C)C
InChI	1/C21H18BrN3O2S/c1-21(2,19(26)27)28-20-24-18-17(8-5-11-23-18)25(20)12-13-9-10-16(22)15-7-4-3-6-14(13)15/h3-11H,12H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C21H18BrN3O2S/c1-21(2,19(26)27)28-20-24-18-17(8-5-11-23-18)25(20)12-13-9-10-16(22)15-7-4-3-6-14(13)15/h3-11H,12H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:18,19,1,2,3,4,5,7,6,8,9,20,12,10,11,14,13,15,17,16,21,28,22,23,24,25,26,27/E:(1,2)(26,27)/F:18,19,1,2,3,4,5,7,6,8,9,20,12,10,11,14,13,15,17,16,21,28,22,23,24,26,25,27/E:(1,2)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOSBrHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s6;s3;d4;d5s10;d6s10;s7;d8s11;d13;;;;;s12;s17s18s19;d9s15;s15d16;s13s16s20;d17;s17;s16s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s26;/rC:.9896,3.492,0;1.3003,4.4485,0;;1.6613,2.7504,0;2.2826,4.6633,0;4.2951,2.4206,0;.868,.5079,0;4.6046,3.3775,0;0,-1.0058,0;2.6417,2.9553,0;2.9512,3.9122,0;3.3119,2.2131,0;1.736,0,0;3.9308,4.1268,0;1.736,-1.0071,0;3.2858,-.5036,0;6.0359,-2.2355,0;6.4018,-.8694,0;4.6699,-1.8695,0;3.0029,1.262,0;5.5359,-1.3695,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;7.0359,-2.2354,0;5.536,-3.1015,0;5.0358,-.5035,0;4.2372,5.0787,0;.5007,3.3873,0;.9646,4.8191,0;-.4337,.2487,0;1.5066,2.2749,0;2.4371,5.1389,0;4.6297,2.049,0;.868,1.0079,0;5.0936,3.4816,0;-.4327,-1.2564,0;6.6519,-1.3024,0;6.1518,-.4364,0;6.8348,-.6194,0;4.4198,-1.4365,0;4.9199,-2.3025,0;4.2369,-2.1196,0;3.4784,1.1075,0;2.5273,1.4166,0;5.786,-3.5345,0;
Duplicates	CHEMBL5199889
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199889.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199889.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199889.sdf