CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194386_t1 (2536997)

Formula C₂₅H₂₇N₃O₃

MW 417.51

InChIKey QWIAGNKWPIADQY-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 5.3084

PSA 87.38

MR 124.555

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.10752

PM7_Total_Energy_ev -4878.72641

PM7_Electronic_Energy_ev -45348.16766

PM7_Dipole_Debye 5.41206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.425

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 411.57

PM7_COSMO_Volue_cubic_ang 509.32

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 7.425

PM7_Energy_Gap_ev 6.175

PM7_Global_Hardness_ev 3.0875

PM7_Global_Softness_ev 0.32388663967611336

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -0.771875

PM7_Electrophilicity_ev 3.0467864372469635

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

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

Canonical_SMILES Oc1ccc2c(c1)c(c1ccccc1)c1c(n2)cn(c1O)C(C(=O)NC(C)(C)C)(C)C

InChI 1/C25H27N3O3/c1-24(2,3)27-23(31)25(4,5)28-14-19-21(22(28)30)20(15-9-7-6-8-10-15)17-13-16(29)11-12-18(17)26-19/h6-14,29-30H,1-5H3,(H,27,31)/f/h27H

InChI_3D 1S/C25H27N3O3/c1-24(2,3)27-23(31)25(4,5)28-14-19-21(22(28)30)20(15-9-7-6-8-10-15)17-13-16(29)11-12-18(17)26-19/h6-14,29-30H,1-5H3,(H,27,31)

AuxInfo 1/1/N:21,22,23,19,20,1,2,3,4,5,7,6,8,18,10,14,9,13,15,11,12,16,17,25,24,26,28,27,31,29,30/E:(1,2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-1.2998,1.2519,0;

Duplicates CHEMBL5194386_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194386_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194386_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194386_t1.sdf

Formula	C₂₅H₂₇N₃O₃
MW	417.51
InChIKey	QWIAGNKWPIADQY-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	5.3084
PSA	87.38
MR	124.555
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.10752
PM7_Total_Energy_ev	-4878.72641
PM7_Electronic_Energy_ev	-45348.16766
PM7_Dipole_Debye	5.41206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.425
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	411.57
PM7_COSMO_Volue_cubic_ang	509.32
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	7.425
PM7_Energy_Gap_ev	6.175
PM7_Global_Hardness_ev	3.0875
PM7_Global_Softness_ev	0.32388663967611336
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-0.771875
PM7_Electrophilicity_ev	3.0467864372469635
OPENEYE_Name	~{N}-~{tert}-butyl-2-(1,7-dihydroxy-9-phenyl-pyrrolo[3,4-b]quinolin-2-yl)-2-methyl-propanamide
SMILES	c1ccc(cc1)c2c3cc(ccc3nc4c2c(n(c4)C(C(=O)NC(C)(C)C)(C)C)O)O
Canonical_SMILES	Oc1ccc2c(c1)c(c1ccccc1)c1c(n2)cn(c1O)C(C(=O)NC(C)(C)C)(C)C
InChI	1/C25H27N3O3/c1-24(2,3)27-23(31)25(4,5)28-14-19-21(22(28)30)20(15-9-7-6-8-10-15)17-13-16(29)11-12-18(17)26-19/h6-14,29-30H,1-5H3,(H,27,31)/f/h27H
InChI_3D	1S/C25H27N3O3/c1-24(2,3)27-23(31)25(4,5)28-14-19-21(22(28)30)20(15-9-7-6-8-10-15)17-13-16(29)11-12-18(17)26-19/h6-14,29-30H,1-5H3,(H,27,31)
AuxInfo	1/1/N:21,22,23,19,20,1,2,3,4,5,7,6,8,18,10,14,9,13,15,11,12,16,17,25,24,26,28,27,31,29,30/E:(1,2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-1.2998,1.2519,0;
Duplicates	CHEMBL5194386_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194386_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194386_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194386_t1.sdf