CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190457_t0 (2532682)

Formula C₂₄H₂₂BrFN₆

MW 493.38

InChIKey RDBYFPGWORQRTN-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.11

logP 5.1985

PSA 75.18

MR 125.951

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.19012

PM7_Total_Energy_ev -5048.40817

PM7_Electronic_Energy_ev -45200.37883

PM7_Dipole_Debye 5.41728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 420.71

PM7_COSMO_Volue_cubic_ang 532.97

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 2.5356958101235167

OPENEYE_Name 3-[[5-[(3-bromophenyl)methyl]-4-[3-(1~{H}-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1~{H}-indole

SMILES c1cc(cc(c1)Br)Cc2nnc(n2CCCc3c[nH]cn3)Cc4c[nH]c5c4ccc(c5)F

Canonical_SMILES Fc1ccc2c(c1)[nH]cc2Cc1nnc(n1CCCc1c[nH]cn1)Cc1cccc(c1)Br

InChI 1/C24H22BrFN6/c25-18-4-1-3-16(9-18)10-23-30-31-24(32(23)8-2-5-20-14-27-15-29-20)11-17-13-28-22-12-19(26)6-7-21(17)22/h1,3-4,6-7,9,12-15,28H,2,5,8,10-11H2,(H,27,29)/f/h27H

InChI_3D 1S/C24H22BrFN6/c25-18-4-1-3-16(9-18)10-23-30-31-24(32(23)8-2-5-20-14-27-15-29-20)11-17-13-28-22-12-19(26)6-7-21(17)22/h1,3-4,6-7,9,12-15,28H,2,5,8,10-11H2,(H,27,29)

AuxInfo 1/1/N:1,23,3,5,22,4,2,24,6,20,21,7,8,9,10,12,13,16,15,17,11,14,18,19,32,31,28,29,25,26,27,30/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;s2;s3d6;d8s11;s7d11;s4d7;d5s6;d9;;;s12s18;s13s19;s17;s22;s23;d10s17;d18;d19s26;s9s10;s8s14;s18s19s24;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/rC:3.049,-7.4305,0;.868,-.4978,0;3.3554,-6.4786,0;;2.0657,-7.6393,0;1.7053,-5.9422,0;.868,1.5138,0;3.2858,.5023,0;-1.8688,-3.8219,0;-2.8202,-2.5112,0;1.736,-.0012,0;2.6886,-5.7334,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;1.3889,-6.8962,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;-1.8667,-2.2043,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.821,-3.5157,0;2.6938,1.3169,0;2.7215,-3.0218,0;-.8675,1.5032,0;.4107,-7.1039,0;3.384,-7.8017,0;.8677,-.9978,0;3.8445,-6.3748,0;-.4327,-.2506,0;1.9125,-8.1153,0;1.3719,-5.5695,0;.868,2.0138,0;3.7858,.5023,0;-1.7143,-4.2975,0;-3.2242,-2.2166,0;2.5239,-4.6275,0;3.4745,-4.9381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-3.2252,-3.81,0;2.8483,1.7924,0;

Duplicates CHEMBL5190457_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190457_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190457_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190457_t0.sdf

Formula	C₂₄H₂₂BrFN₆
MW	493.38
InChIKey	RDBYFPGWORQRTN-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.11
logP	5.1985
PSA	75.18
MR	125.951
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.19012
PM7_Total_Energy_ev	-5048.40817
PM7_Electronic_Energy_ev	-45200.37883
PM7_Dipole_Debye	5.41728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	420.71
PM7_COSMO_Volue_cubic_ang	532.97
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	2.5356958101235167
OPENEYE_Name	3-[[5-[(3-bromophenyl)methyl]-4-[3-(1~{H}-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1~{H}-indole
SMILES	c1cc(cc(c1)Br)Cc2nnc(n2CCCc3c[nH]cn3)Cc4c[nH]c5c4ccc(c5)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]cc2Cc1nnc(n1CCCc1c[nH]cn1)Cc1cccc(c1)Br
InChI	1/C24H22BrFN6/c25-18-4-1-3-16(9-18)10-23-30-31-24(32(23)8-2-5-20-14-27-15-29-20)11-17-13-28-22-12-19(26)6-7-21(17)22/h1,3-4,6-7,9,12-15,28H,2,5,8,10-11H2,(H,27,29)/f/h27H
InChI_3D	1S/C24H22BrFN6/c25-18-4-1-3-16(9-18)10-23-30-31-24(32(23)8-2-5-20-14-27-15-29-20)11-17-13-28-22-12-19(26)6-7-21(17)22/h1,3-4,6-7,9,12-15,28H,2,5,8,10-11H2,(H,27,29)
AuxInfo	1/1/N:1,23,3,5,22,4,2,24,6,20,21,7,8,9,10,12,13,16,15,17,11,14,18,19,32,31,28,29,25,26,27,30/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;s2;s3d6;d8s11;s7d11;s4d7;d5s6;d9;;;s12s18;s13s19;s17;s22;s23;d10s17;d18;d19s26;s9s10;s8s14;s18s19s24;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/rC:3.049,-7.4305,0;.868,-.4978,0;3.3554,-6.4786,0;;2.0657,-7.6393,0;1.7053,-5.9422,0;.868,1.5138,0;3.2858,.5023,0;-1.8688,-3.8219,0;-2.8202,-2.5112,0;1.736,-.0012,0;2.6886,-5.7334,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;1.3889,-6.8962,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;-1.8667,-2.2043,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.821,-3.5157,0;2.6938,1.3169,0;2.7215,-3.0218,0;-.8675,1.5032,0;.4107,-7.1039,0;3.384,-7.8017,0;.8677,-.9978,0;3.8445,-6.3748,0;-.4327,-.2506,0;1.9125,-8.1153,0;1.3719,-5.5695,0;.868,2.0138,0;3.7858,.5023,0;-1.7143,-4.2975,0;-3.2242,-2.2166,0;2.5239,-4.6275,0;3.4745,-4.9381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-3.2252,-3.81,0;2.8483,1.7924,0;
Duplicates	CHEMBL5190457_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190457_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190457_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190457_t0.sdf