CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186899 (2528781)

Formula C₂₉H₂₃N₅O₆

MW 537.53

InChIKey NBDYJPXANPUQQW-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

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 3

XLogP3 0

XLogP 5.14

logP 5.6358

PSA 144.62

MR 146.158

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.36128

PM7_Total_Energy_ev -6570.11057

PM7_Electronic_Energy_ev -59372.71071

PM7_Dipole_Debye 9.51892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 530.06

PM7_COSMO_Volue_cubic_ang 592.4

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -5.1415

PM7_Electronigativity_ev 5.1415

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 3.5698882174206616

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

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)c4cc(c(c(c4)OC)OC)OC)c5nnc(o5)c6ccc(cc6)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)c1nnc(o1)c1nc(c2cc(OC)c(c(c2)OC)OC)c2c(c1)c1ccccc1[nH]2

InChI 1/C29H23N5O6/c1-37-22-12-17(13-23(38-2)26(22)39-3)24-25-19(18-6-4-5-7-20(18)30-25)14-21(31-24)29-33-32-28(40-29)16-10-8-15(9-11-16)27(35)34-36/h4-14,30,36H,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C29H23N5O6/c1-37-22-12-17(13-23(38-2)26(22)39-3)24-25-19(18-6-4-5-7-20(18)30-25)14-21(31-24)29-33-32-28(40-29)16-10-8-15(9-11-16)27(35)34-36/h4-14,30,36H,1-3H3,(H,34,35)

AuxInfo 1/1/N:27,28,29,1,2,3,8,6,7,4,5,10,11,9,16,14,15,12,13,17,22,19,20,23,18,21,26,24,25,33,30,31,32,34,35,37,38,39,40,36/E:(1,2)(8,9)(10,11)(12,13)(22,23)(37,38)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;d3;d9s12;s4d5;d10s11;s6d7;d8s12;s13;s10;d11;d19s20;s9;s15d18;s14;s22;s16;;;;d22s23;d24;d25s31;s17s18;s26;d26;s24s25;s34;s19s27;s20s28;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;s37;/rC:;-.3143,.9606,0;.9816,-.2059,0;8.0266,-1.0204,0;7.6617,-2.7166,0;9.0093,-1.2317,0;8.6445,-2.928,0;.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;7.3578,-1.7639,0;4.2571,2.6558,0;9.3232,-2.1866,0;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;6.3801,-1.5536,0;4.9782,-.7423,0;10.3009,-2.3969,0;2.246,4.882,0;6.8355,4.9738,0;4.5157,6.2621,0;4.6201,.9615,0;5.6335,-2.2212,0;4.7667,-1.7196,0;2.1552,2.0893,0;10.9718,-1.6554,0;10.6076,-3.3487,0;5.9728,-.6353,0;11.9494,-1.8656,0;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;7.8725,-.5447,0;7.3257,-3.0869,0;9.3437,-.86,0;8.7964,-3.4043,0;.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;2.1548,2.5893,0;10.8184,-1.1795,0;12.2849,-1.4949,0;

Duplicates CHEMBL5186899

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186899.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186899.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186899.sdf

Formula	C₂₉H₂₃N₅O₆
MW	537.53
InChIKey	NBDYJPXANPUQQW-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
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	3
XLogP3	0
XLogP	5.14
logP	5.6358
PSA	144.62
MR	146.158
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.36128
PM7_Total_Energy_ev	-6570.11057
PM7_Electronic_Energy_ev	-59372.71071
PM7_Dipole_Debye	9.51892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	530.06
PM7_COSMO_Volue_cubic_ang	592.4
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-5.1415
PM7_Electronigativity_ev	5.1415
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	3.5698882174206616
OPENEYE_Name	4-[5-[1-(3,4,5-trimethoxyphenyl)-9~{H}-pyrido[3,4-b]indol-3-yl]-1,3,4-oxadiazol-2-yl]benzenecarbohydroxamic acid
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4cc(c(c(c4)OC)OC)OC)c5nnc(o5)c6ccc(cc6)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)c1nnc(o1)c1nc(c2cc(OC)c(c(c2)OC)OC)c2c(c1)c1ccccc1[nH]2
InChI	1/C29H23N5O6/c1-37-22-12-17(13-23(38-2)26(22)39-3)24-25-19(18-6-4-5-7-20(18)30-25)14-21(31-24)29-33-32-28(40-29)16-10-8-15(9-11-16)27(35)34-36/h4-14,30,36H,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C29H23N5O6/c1-37-22-12-17(13-23(38-2)26(22)39-3)24-25-19(18-6-4-5-7-20(18)30-25)14-21(31-24)29-33-32-28(40-29)16-10-8-15(9-11-16)27(35)34-36/h4-14,30,36H,1-3H3,(H,34,35)
AuxInfo	1/1/N:27,28,29,1,2,3,8,6,7,4,5,10,11,9,16,14,15,12,13,17,22,19,20,23,18,21,26,24,25,33,30,31,32,34,35,37,38,39,40,36/E:(1,2)(8,9)(10,11)(12,13)(22,23)(37,38)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;d3;d9s12;s4d5;d10s11;s6d7;d8s12;s13;s10;d11;d19s20;s9;s15d18;s14;s22;s16;;;;d22s23;d24;d25s31;s17s18;s26;d26;s24s25;s34;s19s27;s20s28;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;s37;/rC:;-.3143,.9606,0;.9816,-.2059,0;8.0266,-1.0204,0;7.6617,-2.7166,0;9.0093,-1.2317,0;8.6445,-2.928,0;.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;7.3578,-1.7639,0;4.2571,2.6558,0;9.3232,-2.1866,0;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;6.3801,-1.5536,0;4.9782,-.7423,0;10.3009,-2.3969,0;2.246,4.882,0;6.8355,4.9738,0;4.5157,6.2621,0;4.6201,.9615,0;5.6335,-2.2212,0;4.7667,-1.7196,0;2.1552,2.0893,0;10.9718,-1.6554,0;10.6076,-3.3487,0;5.9728,-.6353,0;11.9494,-1.8656,0;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;7.8725,-.5447,0;7.3257,-3.0869,0;9.3437,-.86,0;8.7964,-3.4043,0;.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;2.1548,2.5893,0;10.8184,-1.1795,0;12.2849,-1.4949,0;
Duplicates	CHEMBL5186899
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186899.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186899.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186899.sdf