CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192364 (2534735)

Formula C₂₇H₂₇N₅O₆

MW 517.54

InChIKey RJYURYWSGJNWRR-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.44

logP 5.068

PSA 144.62

MR 139.729

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.2845

PM7_Total_Energy_ev -6379.33797

PM7_Electronic_Energy_ev -62117.42965

PM7_Dipole_Debye 3.779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 475.67

PM7_COSMO_Volue_cubic_ang 607.75

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 3.11739137159405

OPENEYE_Name 5-[5-[1-(3,4,5-trimethoxyphenyl)-9~{H}-pyrido[3,4-b]indol-3-yl]-1,3,4-oxadiazol-2-yl]pentanehydroxamic acid

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)c4cc(c(c(c4)OC)OC)OC)c5nnc(o5)CCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCc1nnc(o1)c1nc(c2cc(OC)c(c(c2)OC)OC)c2c(c1)c1ccccc1[nH]2

InChI 1/C27H27N5O6/c1-35-20-12-15(13-21(36-2)26(20)37-3)24-25-17(16-8-4-5-9-18(16)28-25)14-19(29-24)27-31-30-23(38-27)11-7-6-10-22(33)32-34/h4-5,8-9,12-14,28,34H,6-7,10-11H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C27H27N5O6/c1-35-20-12-15(13-21(36-2)26(20)37-3)24-25-17(16-8-4-5-9-18(16)28-25)14-19(29-24)27-31-30-23(38-27)11-7-6-10-22(33)32-34/h4-5,8-9,12-14,28,34H,6-7,10-11H2,1-3H3,(H,32,33)

AuxInfo 1/1/N:21,22,23,1,2,27,26,3,4,25,24,6,7,5,10,8,9,11,16,13,14,20,19,17,12,15,18,31,28,30,29,32,33,35,36,37,38,34/E:(1,2)(12,13)(20,21)(35,36)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s8;d6s7;d4s8;s9;s6;d7;d13s14;s5;s10d12;s16;;;;;;s19;s20;s24;s25s26;d16s17;d18;d19s29;s11s12;s20;d20;s18s19;s32;s13s21;s14s22;s15s23;s1;s2;s3;s4;s5;s6;s7;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;s35;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;3.5853,3.3965,0;5.2357,2.8615,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;2.9705,1.497,0;3.8952,4.3527,0;5.5457,3.8177,0;4.877,4.5682,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;5.6382,-2.2215,0;6.1668,-7.1935,0;2.246,4.882,0;6.8355,4.9738,0;4.5157,6.2621,0;5.7439,-3.2159,0;6.0611,-6.1991,0;5.8496,-4.2103,0;5.9554,-5.2047,0;4.6201,.9615,0;5.9744,-.6392,0;6.3825,-1.5538,0;2.1552,2.0893,0;7.0809,-7.5991,0;5.3585,-7.7822,0;4.7697,-1.725,0;7.1866,-8.5935,0;3.2234,5.0935,0;6.5243,4.0234,0;5.1854,5.5195,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;3.0964,3.2915,0;5.57,2.4897,0;2.3517,4.3933,0;1.7573,4.7763,0;2.1403,5.3707,0;6.3603,5.1294,0;7.3106,4.8182,0;6.991,5.449,0;4.1444,5.9273,0;4.8871,6.597,0;4.1809,6.6335,0;6.2411,-3.163,0;5.2467,-3.2687,0;5.5639,-6.2519,0;6.5583,-6.1462,0;6.3468,-4.1574,0;5.3524,-4.2631,0;5.4582,-5.2575,0;6.4526,-5.1518,0;2.1548,2.5893,0;7.485,-7.3047,0;7.6436,-8.7963,0;

Duplicates CHEMBL5192364

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192364.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192364.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192364.sdf

Formula	C₂₇H₂₇N₅O₆
MW	517.54
InChIKey	RJYURYWSGJNWRR-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.44
logP	5.068
PSA	144.62
MR	139.729
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.2845
PM7_Total_Energy_ev	-6379.33797
PM7_Electronic_Energy_ev	-62117.42965
PM7_Dipole_Debye	3.779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	475.67
PM7_COSMO_Volue_cubic_ang	607.75
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	3.11739137159405
OPENEYE_Name	5-[5-[1-(3,4,5-trimethoxyphenyl)-9~{H}-pyrido[3,4-b]indol-3-yl]-1,3,4-oxadiazol-2-yl]pentanehydroxamic acid
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4cc(c(c(c4)OC)OC)OC)c5nnc(o5)CCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCc1nnc(o1)c1nc(c2cc(OC)c(c(c2)OC)OC)c2c(c1)c1ccccc1[nH]2
InChI	1/C27H27N5O6/c1-35-20-12-15(13-21(36-2)26(20)37-3)24-25-17(16-8-4-5-9-18(16)28-25)14-19(29-24)27-31-30-23(38-27)11-7-6-10-22(33)32-34/h4-5,8-9,12-14,28,34H,6-7,10-11H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C27H27N5O6/c1-35-20-12-15(13-21(36-2)26(20)37-3)24-25-17(16-8-4-5-9-18(16)28-25)14-19(29-24)27-31-30-23(38-27)11-7-6-10-22(33)32-34/h4-5,8-9,12-14,28,34H,6-7,10-11H2,1-3H3,(H,32,33)
AuxInfo	1/1/N:21,22,23,1,2,27,26,3,4,25,24,6,7,5,10,8,9,11,16,13,14,20,19,17,12,15,18,31,28,30,29,32,33,35,36,37,38,34/E:(1,2)(12,13)(20,21)(35,36)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s8;d6s7;d4s8;s9;s6;d7;d13s14;s5;s10d12;s16;;;;;;s19;s20;s24;s25s26;d16s17;d18;d19s29;s11s12;s20;d20;s18s19;s32;s13s21;s14s22;s15s23;s1;s2;s3;s4;s5;s6;s7;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;s35;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;3.5853,3.3965,0;5.2357,2.8615,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;2.9705,1.497,0;3.8952,4.3527,0;5.5457,3.8177,0;4.877,4.5682,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;5.6382,-2.2215,0;6.1668,-7.1935,0;2.246,4.882,0;6.8355,4.9738,0;4.5157,6.2621,0;5.7439,-3.2159,0;6.0611,-6.1991,0;5.8496,-4.2103,0;5.9554,-5.2047,0;4.6201,.9615,0;5.9744,-.6392,0;6.3825,-1.5538,0;2.1552,2.0893,0;7.0809,-7.5991,0;5.3585,-7.7822,0;4.7697,-1.725,0;7.1866,-8.5935,0;3.2234,5.0935,0;6.5243,4.0234,0;5.1854,5.5195,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;3.0964,3.2915,0;5.57,2.4897,0;2.3517,4.3933,0;1.7573,4.7763,0;2.1403,5.3707,0;6.3603,5.1294,0;7.3106,4.8182,0;6.991,5.449,0;4.1444,5.9273,0;4.8871,6.597,0;4.1809,6.6335,0;6.2411,-3.163,0;5.2467,-3.2687,0;5.5639,-6.2519,0;6.5583,-6.1462,0;6.3468,-4.1574,0;5.3524,-4.2631,0;5.4582,-5.2575,0;6.4526,-5.1518,0;2.1548,2.5893,0;7.485,-7.3047,0;7.6436,-8.7963,0;
Duplicates	CHEMBL5192364
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192364.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192364.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192364.sdf