CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192295 (2534667)

Formula C₂₀H₁₆BrN₃O₂S

MW 442.33

InChIKey LRAHFMCRULZEOM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 4.23

logP 4.9621

PSA 93.31

MR 111.59

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.83851

PM7_Total_Energy_ev -4219.60333

PM7_Electronic_Energy_ev -35204.28859

PM7_Dipole_Debye 4.76475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -1.315

PM7_COSMO_Area_square_ang 349.95

PM7_COSMO_Volue_cubic_ang 452.83

PM7_Electron_Affinity_ev 1.315

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 3.437030528052805

OPENEYE_Name 3-[1-[(4-bromo-1-naphthyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid

SMILES c1ccc2c(c1)c(ccc2Br)Cn3c4cccnc4nc3SCCC(=O)O

Canonical_SMILES OC(=O)CCSc1nc2c(n1Cc1ccc(c3c1cccc3)Br)cccn2

InChI 1/C20H16BrN3O2S/c21-16-8-7-13(14-4-1-2-5-15(14)16)12-24-17-6-3-10-22-19(17)23-20(24)27-11-9-18(25)26/h1-8,10H,9,11-12H2,(H,25,26)/f/h25H

InChI_3D 1S/C20H16BrN3O2S/c21-16-8-7-13(14-4-1-2-5-15(14)16)12-24-17-6-3-10-22-19(17)23-20(24)27-11-9-18(25)26/h1-8,10H,9,11-12H2,(H,25,26)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,19,9,20,18,12,10,11,14,13,17,15,16,27,21,22,23,24,25,26/E:(25,26)/F:1,2,3,4,5,7,6,8,19,9,20,18,12,10,11,14,13,17,15,16,27,21,22,23,25,24,26/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOSBrHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s6;s3;d4;d5s10;d6s10;s7;d8s11;d13;;;s12;s17;s19;d9s15;s15d16;s13s16s18;d17;s17;s16s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s25;/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;5.786,-3.1015,0;3.0029,1.262,0;5.2859,-2.2355,0;4.7859,-1.3695,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;6.786,-3.1015,0;5.286,-3.9676,0;4.2858,-.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;3.4784,1.1075,0;2.5273,1.4166,0;5.7189,-1.9855,0;4.8529,-2.4856,0;5.2188,-1.1195,0;4.3529,-1.6196,0;5.536,-4.4006,0;

Duplicates CHEMBL5192295

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192295.sdf

Formula	C₂₀H₁₆BrN₃O₂S
MW	442.33
InChIKey	LRAHFMCRULZEOM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	4.23
logP	4.9621
PSA	93.31
MR	111.59
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.83851
PM7_Total_Energy_ev	-4219.60333
PM7_Electronic_Energy_ev	-35204.28859
PM7_Dipole_Debye	4.76475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-1.315
PM7_COSMO_Area_square_ang	349.95
PM7_COSMO_Volue_cubic_ang	452.83
PM7_Electron_Affinity_ev	1.315
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	3.437030528052805
OPENEYE_Name	3-[1-[(4-bromo-1-naphthyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
SMILES	c1ccc2c(c1)c(ccc2Br)Cn3c4cccnc4nc3SCCC(=O)O
Canonical_SMILES	OC(=O)CCSc1nc2c(n1Cc1ccc(c3c1cccc3)Br)cccn2
InChI	1/C20H16BrN3O2S/c21-16-8-7-13(14-4-1-2-5-15(14)16)12-24-17-6-3-10-22-19(17)23-20(24)27-11-9-18(25)26/h1-8,10H,9,11-12H2,(H,25,26)/f/h25H
InChI_3D	1S/C20H16BrN3O2S/c21-16-8-7-13(14-4-1-2-5-15(14)16)12-24-17-6-3-10-22-19(17)23-20(24)27-11-9-18(25)26/h1-8,10H,9,11-12H2,(H,25,26)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,19,9,20,18,12,10,11,14,13,17,15,16,27,21,22,23,24,25,26/E:(25,26)/F:1,2,3,4,5,7,6,8,19,9,20,18,12,10,11,14,13,17,15,16,27,21,22,23,25,24,26/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOSBrHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s6;s3;d4;d5s10;d6s10;s7;d8s11;d13;;;s12;s17;s19;d9s15;s15d16;s13s16s18;d17;s17;s16s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s25;/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;5.786,-3.1015,0;3.0029,1.262,0;5.2859,-2.2355,0;4.7859,-1.3695,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;6.786,-3.1015,0;5.286,-3.9676,0;4.2858,-.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;3.4784,1.1075,0;2.5273,1.4166,0;5.7189,-1.9855,0;4.8529,-2.4856,0;5.2188,-1.1195,0;4.3529,-1.6196,0;5.536,-4.4006,0;
Duplicates	CHEMBL5192295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192295.sdf