CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188580 (2530562)

Formula C₂₄H₁₉BrF₃N₃O

MW 502.34

InChIKey GPRZFSFMWLGTMY-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.04

logP 6.9639

PSA 57.78

MR 122.804

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.48112

PM7_Total_Energy_ev -5678.03269

PM7_Electronic_Energy_ev -47973.5843

PM7_Dipole_Debye 1.82653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 391.36

PM7_COSMO_Volue_cubic_ang 525.54

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 2.924160833127927

OPENEYE_Name 3-[3-(3-bromo-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-~{N}-[4-methyl-3-(trifluoromethyl)phenyl]propanamide

SMILES c1cc(cc(c1)CCC(=O)Nc2ccc(c(c2)C(F)(F)F)C)c3cc4c(c[nH]c4nc3)Br

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)C)CCc1cccc(c1)c1cnc2c(c1)c(Br)c[nH]2

InChI 1/C24H19BrF3N3O/c1-14-5-7-18(11-20(14)24(26,27)28)31-22(32)8-6-15-3-2-4-16(9-15)17-10-19-21(25)13-30-23(19)29-12-17/h2-5,7,9-13H,6,8H2,1H3,(H,29,30)(H,31,32)/f/h30-31H

InChI_3D 1S/C24H19BrF3N3O/c1-14-5-7-18(11-20(14)24(26,27)28)31-22(32)8-6-15-3-2-4-16(9-15)17-10-19-21(25)13-30-23(19)29-12-17/h2-5,7,9-13H,6,8H2,1H3,(H,29,30)(H,31,32)

AuxInfo 1/1/N:21,1,3,2,4,22,5,23,7,6,8,9,10,15,14,12,13,17,11,16,18,20,19,24,32,29,30,31,25,26,27,28/E:(26,27,28)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s2d7;s6d9s12;d3s7;s4;s8d15;s5d8;d10s11;s11;;s15;s14;s20s22;s16;s9d19;s10s19;s17s20;d20;s24;s24;s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s23;s23;s26;s27;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-5.0044,4.1154,0;-4.1361,4.6218,0;.868,1.5137,0;-.8719,2.5085,0;-5.0102,6.1206,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-5.8712,4.6142,0;-5.8785,5.6142,0;-4.1346,5.627,0;2.6938,1.3168,0;1.736,-.0013,0;-1.7547,6.0124,0;-7.3829,3.7326,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-6.7474,6.1091,0;.868,-.4979,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-6.2524,6.9781,0;-7.2424,5.2402,0;-7.6163,6.6041,0;3.0029,2.2678,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.003,3.6154,0;-3.7027,4.3724,0;.868,2.0137,0;-.4392,2.7591,0;-5.0138,6.6206,0;-.4327,-.2506,0;3.7858,.5022,0;-7.6348,4.1645,0;-7.131,3.3007,0;-7.8149,3.4807,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-2.625,7.0086,0;

Duplicates CHEMBL5188580

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188580.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188580.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188580.sdf

Formula	C₂₄H₁₉BrF₃N₃O
MW	502.34
InChIKey	GPRZFSFMWLGTMY-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.04
logP	6.9639
PSA	57.78
MR	122.804
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.48112
PM7_Total_Energy_ev	-5678.03269
PM7_Electronic_Energy_ev	-47973.5843
PM7_Dipole_Debye	1.82653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	391.36
PM7_COSMO_Volue_cubic_ang	525.54
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	2.924160833127927
OPENEYE_Name	3-[3-(3-bromo-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-~{N}-[4-methyl-3-(trifluoromethyl)phenyl]propanamide
SMILES	c1cc(cc(c1)CCC(=O)Nc2ccc(c(c2)C(F)(F)F)C)c3cc4c(c[nH]c4nc3)Br
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)C)CCc1cccc(c1)c1cnc2c(c1)c(Br)c[nH]2
InChI	1/C24H19BrF3N3O/c1-14-5-7-18(11-20(14)24(26,27)28)31-22(32)8-6-15-3-2-4-16(9-15)17-10-19-21(25)13-30-23(19)29-12-17/h2-5,7,9-13H,6,8H2,1H3,(H,29,30)(H,31,32)/f/h30-31H
InChI_3D	1S/C24H19BrF3N3O/c1-14-5-7-18(11-20(14)24(26,27)28)31-22(32)8-6-15-3-2-4-16(9-15)17-10-19-21(25)13-30-23(19)29-12-17/h2-5,7,9-13H,6,8H2,1H3,(H,29,30)(H,31,32)
AuxInfo	1/1/N:21,1,3,2,4,22,5,23,7,6,8,9,10,15,14,12,13,17,11,16,18,20,19,24,32,29,30,31,25,26,27,28/E:(26,27,28)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s2d7;s6d9s12;d3s7;s4;s8d15;s5d8;d10s11;s11;;s15;s14;s20s22;s16;s9d19;s10s19;s17s20;d20;s24;s24;s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s23;s23;s26;s27;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-5.0044,4.1154,0;-4.1361,4.6218,0;.868,1.5137,0;-.8719,2.5085,0;-5.0102,6.1206,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-5.8712,4.6142,0;-5.8785,5.6142,0;-4.1346,5.627,0;2.6938,1.3168,0;1.736,-.0013,0;-1.7547,6.0124,0;-7.3829,3.7326,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-6.7474,6.1091,0;.868,-.4979,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-6.2524,6.9781,0;-7.2424,5.2402,0;-7.6163,6.6041,0;3.0029,2.2678,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.003,3.6154,0;-3.7027,4.3724,0;.868,2.0137,0;-.4392,2.7591,0;-5.0138,6.6206,0;-.4327,-.2506,0;3.7858,.5022,0;-7.6348,4.1645,0;-7.131,3.3007,0;-7.8149,3.4807,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-2.625,7.0086,0;
Duplicates	CHEMBL5188580
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188580.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188580.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188580.sdf