CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197948_t1 (2540857)

Formula C₂₅H₂₆BrN₃O₂

MW 480.4

InChIKey WFEMDQCGKXUFHZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 6.3653

PSA 67.15

MR 130.232

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.89341

PM7_Total_Energy_ev -4792.28727

PM7_Electronic_Energy_ev -44948.89654

PM7_Dipole_Debye 6.77204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.596

PM7_LUMO_Energy_ev -1.362

PM7_COSMO_Area_square_ang 426.49

PM7_COSMO_Volue_cubic_ang 528.33

PM7_Electron_Affinity_ev 1.362

PM7_Ionization_Energy_ev 7.596

PM7_Energy_Gap_ev 6.234

PM7_Global_Hardness_ev 3.117

PM7_Global_Softness_ev 0.3208213025344883

PM7_Chemical_Potential_ev -4.479

PM7_Electronigativity_ev 4.479

PM7_Back_Donation_Energy_ev -0.77925

PM7_Electrophilicity_ev 3.2180688161693936

OPENEYE_Name 2-(7-bromo-1-hydroxy-9-phenyl-pyrrolo[3,4-b]quinolin-2-yl)-~{N}-~{tert}-butyl-2-methyl-propanamide

SMILES c1ccc(cc1)c2c3cc(ccc3nc4c2c(n(c4)C(C(=O)NC(C)(C)C)(C)C)O)Br

Canonical_SMILES Brc1ccc2c(c1)c(c1ccccc1)c1c(n2)cn(c1O)C(C(=O)NC(C)(C)C)(C)C

InChI 1/C25H26BrN3O2/c1-24(2,3)28-23(31)25(4,5)29-14-19-21(22(29)30)20(15-9-7-6-8-10-15)17-13-16(26)11-12-18(17)27-19/h6-14,30H,1-5H3,(H,28,31)/f/h28H

InChI_3D 1S/C25H26BrN3O2/c1-24(2,3)28-23(31)25(4,5)29-14-19-21(22(29)30)20(15-9-7-6-8-10-15)17-13-16(26)11-12-18(17)27-19/h6-14,30H,1-5H3,(H,28,31)

AuxInfo 1/1/N:21,22,23,19,20,1,2,3,4,5,7,6,8,18,10,14,9,13,15,11,12,16,17,25,24,31,26,28,27,29,30/E:(1,2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;d9s10;s11;s6s9;s7d8;s12;d12;;d15;;;;;;s17s19s20;s21s22s23;d13s15;s16s18s24;s17s25;s16;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/rC:2.5961,5.2728,0;3.4643,4.7765,0;1.7293,4.7741,0;3.4657,3.7713,0;1.7307,3.7689,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;2.5988,3.2624,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;0,1.0057,0;3.4722,-.0024,0;4.4313,1.3165,0;7.7734,.5001,0;4.4307,-.3142,0;6.7731,-.4996,0;6.7737,1.5004,0;10.2731,-.3667,0;9.2734,.6336,0;9.2728,-1.3664,0;6.7734,.5004,0;9.2731,-.3664,0;2.6037,-.4989,0;5.0234,.501,0;8.2731,-.3661,0;4.9727,2.9807,0;8.2737,1.366,0;-.8675,1.5032,0;2.5954,5.7728,0;3.8966,5.0277,0;1.2963,5.0242,0;3.8997,3.5231,0;1.2972,3.5196,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.585,-.7898,0;7.2731,-.4997,0;6.2731,-.4994,0;6.7729,-.9996,0;6.2737,1.5006,0;7.2737,1.5003,0;6.7739,2.0004,0;10.273,-.8667,0;10.7731,-.3669,0;10.2733,.1333,0;9.7734,.6334,0;8.7734,.6337,0;9.2736,1.1336,0;8.7728,-1.3663,0;9.7728,-1.3666,0;9.2726,-1.8664,0;8.023,-.799,0;5.4618,3.0844,0;

Duplicates CHEMBL5197948_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197948_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197948_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197948_t1.sdf

Formula	C₂₅H₂₆BrN₃O₂
MW	480.4
InChIKey	WFEMDQCGKXUFHZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	6.3653
PSA	67.15
MR	130.232
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.89341
PM7_Total_Energy_ev	-4792.28727
PM7_Electronic_Energy_ev	-44948.89654
PM7_Dipole_Debye	6.77204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.596
PM7_LUMO_Energy_ev	-1.362
PM7_COSMO_Area_square_ang	426.49
PM7_COSMO_Volue_cubic_ang	528.33
PM7_Electron_Affinity_ev	1.362
PM7_Ionization_Energy_ev	7.596
PM7_Energy_Gap_ev	6.234
PM7_Global_Hardness_ev	3.117
PM7_Global_Softness_ev	0.3208213025344883
PM7_Chemical_Potential_ev	-4.479
PM7_Electronigativity_ev	4.479
PM7_Back_Donation_Energy_ev	-0.77925
PM7_Electrophilicity_ev	3.2180688161693936
OPENEYE_Name	2-(7-bromo-1-hydroxy-9-phenyl-pyrrolo[3,4-b]quinolin-2-yl)-~{N}-~{tert}-butyl-2-methyl-propanamide
SMILES	c1ccc(cc1)c2c3cc(ccc3nc4c2c(n(c4)C(C(=O)NC(C)(C)C)(C)C)O)Br
Canonical_SMILES	Brc1ccc2c(c1)c(c1ccccc1)c1c(n2)cn(c1O)C(C(=O)NC(C)(C)C)(C)C
InChI	1/C25H26BrN3O2/c1-24(2,3)28-23(31)25(4,5)29-14-19-21(22(29)30)20(15-9-7-6-8-10-15)17-13-16(26)11-12-18(17)27-19/h6-14,30H,1-5H3,(H,28,31)/f/h28H
InChI_3D	1S/C25H26BrN3O2/c1-24(2,3)28-23(31)25(4,5)29-14-19-21(22(29)30)20(15-9-7-6-8-10-15)17-13-16(26)11-12-18(17)27-19/h6-14,30H,1-5H3,(H,28,31)
AuxInfo	1/1/N:21,22,23,19,20,1,2,3,4,5,7,6,8,18,10,14,9,13,15,11,12,16,17,25,24,31,26,28,27,29,30/E:(1,2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;d9s10;s11;s6s9;s7d8;s12;d12;;d15;;;;;;s17s19s20;s21s22s23;d13s15;s16s18s24;s17s25;s16;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/rC:2.5961,5.2728,0;3.4643,4.7765,0;1.7293,4.7741,0;3.4657,3.7713,0;1.7307,3.7689,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;2.5988,3.2624,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;0,1.0057,0;3.4722,-.0024,0;4.4313,1.3165,0;7.7734,.5001,0;4.4307,-.3142,0;6.7731,-.4996,0;6.7737,1.5004,0;10.2731,-.3667,0;9.2734,.6336,0;9.2728,-1.3664,0;6.7734,.5004,0;9.2731,-.3664,0;2.6037,-.4989,0;5.0234,.501,0;8.2731,-.3661,0;4.9727,2.9807,0;8.2737,1.366,0;-.8675,1.5032,0;2.5954,5.7728,0;3.8966,5.0277,0;1.2963,5.0242,0;3.8997,3.5231,0;1.2972,3.5196,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.585,-.7898,0;7.2731,-.4997,0;6.2731,-.4994,0;6.7729,-.9996,0;6.2737,1.5006,0;7.2737,1.5003,0;6.7739,2.0004,0;10.273,-.8667,0;10.7731,-.3669,0;10.2733,.1333,0;9.7734,.6334,0;8.7734,.6337,0;9.2736,1.1336,0;8.7728,-1.3663,0;9.7728,-1.3666,0;9.2726,-1.8664,0;8.023,-.799,0;5.4618,3.0844,0;
Duplicates	CHEMBL5197948_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197948_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197948_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197948_t1.sdf