CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188843_t1 (2530852)

Formula C₂₅H₂₂N₅O₅

MW 472.48

InChIKey ABIPAUSSLQYNAU-UFEAZFIGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.8532

PSA 138.28

MR 131.442

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.64424

PM7_Total_Energy_ev -5773.36789

PM7_Electronic_Energy_ev -50756.45055

PM7_Dipole_Debye 27.75148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.126

PM7_LUMO_Energy_ev 0.963

PM7_COSMO_Area_square_ang 454.04

PM7_COSMO_Volue_cubic_ang 548.13

PM7_Electron_Affinity_ev -0.963

PM7_Ionization_Energy_ev 3.126

PM7_Energy_Gap_ev 4.089

PM7_Global_Hardness_ev 2.0445

PM7_Global_Softness_ev 0.48911714355588165

PM7_Chemical_Potential_ev -1.0815

PM7_Electronigativity_ev 1.0815

PM7_Back_Donation_Energy_ev -0.511125

PM7_Electrophilicity_ev 0.2860460381511372

OPENEYE_Name 1-[2-[(~{E})-[2-hydroxy-1-[2-(4-methylanilino)-2-oxo-ethyl]indol-3-yl]azo]-2-oxo-ethyl]-2-methyl-4-oxo-pyridin-3-olate

SMILES c1ccc2c(c1)c(c(n2CC(=O)Nc3ccc(cc3)C)O)N=NC(=O)Cn4ccc(=O)c(c4C)[O-]

Canonical_SMILES Cc1ccc(cc1)NC(=O)Cn1c(O)c(c2c1cccc2)/N=N/C(=O)Cn1ccc(=O)c(c1C)O

InChI 1/C25H23N5O5/c1-15-7-9-17(10-8-15)26-21(32)14-30-19-6-4-3-5-18(19)23(25(30)35)28-27-22(33)13-29-12-11-20(31)24(34)16(29)2/h3-12,34-35H,13-14H2,1-2H3,(H,26,32)/p-1/fC25H22N5O5/h34h,26H/q-1

InChI_3D 1S/C25H23N5O5/c1-15-7-9-17(10-8-15)26-21(32)14-30-19-6-4-3-5-18(19)23(25(30)35)28-27-22(33)13-29-12-11-20(31)24(34)16(29)2/h3-12,34-35H,13-14H2,1-2H3,(H,26,32)/b28-27+

AuxInfo 1/1/N:22,23,1,2,3,6,4,5,7,8,13,14,25,24,10,17,12,9,11,18,20,21,15,16,19,29,30,26,28,27,31,33,34,35,32/E:(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;d13;s9;;d16;s13s16;d15;;;s10;s17;s20;s21;s15;s11s19s24;s14s17s25;s12s20;s21w26;d18;s19;d20;d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s32;/rC:;0,1.0058,0;.868,-.4978,0;5.8915,5.5488,0;4.2414,6.0849,0;.868,1.5138,0;5.5809,4.5928,0;3.9308,5.1289,0;1.736,-.0012,0;5.2202,6.29,0;1.736,1.0058,0;4.599,4.378,0;7.9064,-2.3046,0;6.9232,-2.0956,0;2.6938,-.3125,0;7.5456,-4.0017,0;6.5623,-3.7926,0;8.2126,-3.2566,0;3.2858,.5023,0;3.3118,3.219,0;4.2899,-2.4226,0;5.5292,7.2411,0;5.8954,-4.5377,0;3.0028,2.268,0;5.268,-2.6306,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.2462,-2.8385,0;4.29,3.4269,0;3.9809,-1.4715,0;9.1907,-3.4646,0;4.2858,.5024,0;2.6427,3.9622,0;3.6207,-3.1657,0;7.8559,-4.9523,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.3804,5.6535,0;3.9074,6.457,0;.868,2.0138,0;5.9166,4.2222,0;3.4414,5.0264,0;8.2415,-1.9335,0;6.7701,-1.6196,0;5.0537,7.3956,0;6.0047,7.0866,0;5.6837,7.7166,0;5.5228,-4.2042,0;6.2679,-4.8712,0;5.5619,-4.9103,0;2.5273,2.4225,0;3.4783,2.1135,0;5.164,-3.1196,0;5.372,-2.1415,0;4.6245,3.0554,0;4.5358,.9354,0;

Duplicates CHEMBL5188843_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188843_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188843_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188843_t1.sdf

Formula	C₂₅H₂₂N₅O₅
MW	472.48
InChIKey	ABIPAUSSLQYNAU-UFEAZFIGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.8532
PSA	138.28
MR	131.442
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.64424
PM7_Total_Energy_ev	-5773.36789
PM7_Electronic_Energy_ev	-50756.45055
PM7_Dipole_Debye	27.75148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.126
PM7_LUMO_Energy_ev	0.963
PM7_COSMO_Area_square_ang	454.04
PM7_COSMO_Volue_cubic_ang	548.13
PM7_Electron_Affinity_ev	-0.963
PM7_Ionization_Energy_ev	3.126
PM7_Energy_Gap_ev	4.089
PM7_Global_Hardness_ev	2.0445
PM7_Global_Softness_ev	0.48911714355588165
PM7_Chemical_Potential_ev	-1.0815
PM7_Electronigativity_ev	1.0815
PM7_Back_Donation_Energy_ev	-0.511125
PM7_Electrophilicity_ev	0.2860460381511372
OPENEYE_Name	1-[2-[(~{E})-[2-hydroxy-1-[2-(4-methylanilino)-2-oxo-ethyl]indol-3-yl]azo]-2-oxo-ethyl]-2-methyl-4-oxo-pyridin-3-olate
SMILES	c1ccc2c(c1)c(c(n2CC(=O)Nc3ccc(cc3)C)O)N=NC(=O)Cn4ccc(=O)c(c4C)[O-]
Canonical_SMILES	Cc1ccc(cc1)NC(=O)Cn1c(O)c(c2c1cccc2)/N=N/C(=O)Cn1ccc(=O)c(c1C)O
InChI	1/C25H23N5O5/c1-15-7-9-17(10-8-15)26-21(32)14-30-19-6-4-3-5-18(19)23(25(30)35)28-27-22(33)13-29-12-11-20(31)24(34)16(29)2/h3-12,34-35H,13-14H2,1-2H3,(H,26,32)/p-1/fC25H22N5O5/h34h,26H/q-1
InChI_3D	1S/C25H23N5O5/c1-15-7-9-17(10-8-15)26-21(32)14-30-19-6-4-3-5-18(19)23(25(30)35)28-27-22(33)13-29-12-11-20(31)24(34)16(29)2/h3-12,34-35H,13-14H2,1-2H3,(H,26,32)/b28-27+
AuxInfo	1/1/N:22,23,1,2,3,6,4,5,7,8,13,14,25,24,10,17,12,9,11,18,20,21,15,16,19,29,30,26,28,27,31,33,34,35,32/E:(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;d13;s9;;d16;s13s16;d15;;;s10;s17;s20;s21;s15;s11s19s24;s14s17s25;s12s20;s21w26;d18;s19;d20;d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s32;/rC:;0,1.0058,0;.868,-.4978,0;5.8915,5.5488,0;4.2414,6.0849,0;.868,1.5138,0;5.5809,4.5928,0;3.9308,5.1289,0;1.736,-.0012,0;5.2202,6.29,0;1.736,1.0058,0;4.599,4.378,0;7.9064,-2.3046,0;6.9232,-2.0956,0;2.6938,-.3125,0;7.5456,-4.0017,0;6.5623,-3.7926,0;8.2126,-3.2566,0;3.2858,.5023,0;3.3118,3.219,0;4.2899,-2.4226,0;5.5292,7.2411,0;5.8954,-4.5377,0;3.0028,2.268,0;5.268,-2.6306,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.2462,-2.8385,0;4.29,3.4269,0;3.9809,-1.4715,0;9.1907,-3.4646,0;4.2858,.5024,0;2.6427,3.9622,0;3.6207,-3.1657,0;7.8559,-4.9523,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.3804,5.6535,0;3.9074,6.457,0;.868,2.0138,0;5.9166,4.2222,0;3.4414,5.0264,0;8.2415,-1.9335,0;6.7701,-1.6196,0;5.0537,7.3956,0;6.0047,7.0866,0;5.6837,7.7166,0;5.5228,-4.2042,0;6.2679,-4.8712,0;5.5619,-4.9103,0;2.5273,2.4225,0;3.4783,2.1135,0;5.164,-3.1196,0;5.372,-2.1415,0;4.6245,3.0554,0;4.5358,.9354,0;
Duplicates	CHEMBL5188843_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188843_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188843_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188843_t1.sdf