CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194184_s0_t0 (2536766)

Formula C₂₀H₁₆BrN₃O₂S

MW 442.33

InChIKey FEMPNUHFOVRKRH-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 5.1747

PSA 96.21

MR 112.553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.37303

PM7_Total_Energy_ev -4218.91053

PM7_Electronic_Energy_ev -34359.32423

PM7_Dipole_Debye 5.72198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -1.389

PM7_COSMO_Area_square_ang 369.92

PM7_COSMO_Volue_cubic_ang 439.87

PM7_Electron_Affinity_ev 1.389

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 3.517792757883485

OPENEYE_Name (2~{S})-2-[1-[(4-bromo-1-naphthyl)methyl]imidazo[4,5-b]pyridin-1-ium-4-id-2-yl]sulfanylpropanoic acid

SMILES c1ccc2c(c1)c(ccc2Br)C[n+]3c-4ccc[n-]c4nc3SC(C(=O)O)C

Canonical_SMILES OC(=O)[C@@H](Sc1nc2c(n1Cc1ccc(c3c1cccc3)Br)ccc[nH]2)C

InChI 1/C20H16BrN3O2S/c1-12(19(25)26)27-20-23-18-17(7-4-10-22-18)24(20)11-13-8-9-16(21)15-6-3-2-5-14(13)15/h2-10,12H,11H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C20H17BrN3O2S/c1-12(19(25)26)27-20-23-18-17(7-4-10-22-18)24(20)11-13-8-9-16(21)15-6-3-2-5-14(13)15/h2-10,12H,11H2,1H3,(H,22,23)(H,25,26)/t12-/m0/s1

AuxInfo 1/5/N:18,1,2,11,3,4,12,5,6,13,19,20,9,7,8,10,14,15,17,16,27,21,22,23,24,25,26/E:(25,26)/F:18,1,2,11,3,4,12,5,6,13,19,20,9,7,8,10,14,15,17,16,27,21,22,23,25,24,26/rA:43cCCCCCCCCCCCCCCCCCCCCN-NN+OOSBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;s11;d11;d12;s14;;;;s9;s17s18;s13s15;d15s16;s14d16s19;d17;s17;s16s20;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s18;s18;s18;s19;s19;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;4.6046,3.3775,0;2.6417,2.9553,0;2.9512,3.9122,0;3.3119,2.2131,0;3.9308,4.1268,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;5.2859,-2.2355,0;5.6518,-.8695,0;3.0029,1.262,0;4.7859,-1.3695,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;6.2859,-2.2355,0;4.786,-3.1016,0;4.2858,-.5035,0;4.2372,5.0787,0;.5007,3.3873,0;.9646,4.8191,0;1.5066,2.2749,0;2.4371,5.1389,0;4.6297,2.049,0;5.0936,3.4816,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;5.9019,-1.3025,0;5.4018,-.4365,0;6.0848,-.6195,0;3.4784,1.1075,0;2.5273,1.4166,0;4.3529,-1.6196,0;5.036,-3.5346,0;

Duplicates CHEMBL5194184_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194184_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194184_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194184_s0_t0.sdf

Formula	C₂₀H₁₆BrN₃O₂S
MW	442.33
InChIKey	FEMPNUHFOVRKRH-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	5.1747
PSA	96.21
MR	112.553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.37303
PM7_Total_Energy_ev	-4218.91053
PM7_Electronic_Energy_ev	-34359.32423
PM7_Dipole_Debye	5.72198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-1.389
PM7_COSMO_Area_square_ang	369.92
PM7_COSMO_Volue_cubic_ang	439.87
PM7_Electron_Affinity_ev	1.389
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	3.517792757883485
OPENEYE_Name	(2~{S})-2-[1-[(4-bromo-1-naphthyl)methyl]imidazo[4,5-b]pyridin-1-ium-4-id-2-yl]sulfanylpropanoic acid
SMILES	c1ccc2c(c1)c(ccc2Br)C[n+]3c-4ccc[n-]c4nc3SC(C(=O)O)C
Canonical_SMILES	OC(=O)[C@@H](Sc1nc2c(n1Cc1ccc(c3c1cccc3)Br)ccc[nH]2)C
InChI	1/C20H16BrN3O2S/c1-12(19(25)26)27-20-23-18-17(7-4-10-22-18)24(20)11-13-8-9-16(21)15-6-3-2-5-14(13)15/h2-10,12H,11H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C20H17BrN3O2S/c1-12(19(25)26)27-20-23-18-17(7-4-10-22-18)24(20)11-13-8-9-16(21)15-6-3-2-5-14(13)15/h2-10,12H,11H2,1H3,(H,22,23)(H,25,26)/t12-/m0/s1
AuxInfo	1/5/N:18,1,2,11,3,4,12,5,6,13,19,20,9,7,8,10,14,15,17,16,27,21,22,23,24,25,26/E:(25,26)/F:18,1,2,11,3,4,12,5,6,13,19,20,9,7,8,10,14,15,17,16,27,21,22,23,25,24,26/rA:43cCCCCCCCCCCCCCCCCCCCCN-NN+OOSBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;s11;d11;d12;s14;;;;s9;s17s18;s13s15;d15s16;s14d16s19;d17;s17;s16s20;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s18;s18;s18;s19;s19;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;4.6046,3.3775,0;2.6417,2.9553,0;2.9512,3.9122,0;3.3119,2.2131,0;3.9308,4.1268,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;5.2859,-2.2355,0;5.6518,-.8695,0;3.0029,1.262,0;4.7859,-1.3695,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;6.2859,-2.2355,0;4.786,-3.1016,0;4.2858,-.5035,0;4.2372,5.0787,0;.5007,3.3873,0;.9646,4.8191,0;1.5066,2.2749,0;2.4371,5.1389,0;4.6297,2.049,0;5.0936,3.4816,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;5.9019,-1.3025,0;5.4018,-.4365,0;6.0848,-.6195,0;3.4784,1.1075,0;2.5273,1.4166,0;4.3529,-1.6196,0;5.036,-3.5346,0;
Duplicates	CHEMBL5194184_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194184_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194184_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194184_s0_t0.sdf