CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191886 (2534227)

Formula C₂₇H₃₃N₇O₆

MW 551.6

InChIKey WODHZHULQIXHMX-FYULUGBBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.61

logP 3.0225

PSA 191.43

MR 143.292

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.60625

PM7_Total_Energy_ev -6836.62949

PM7_Electronic_Energy_ev -71577.35276

PM7_Dipole_Debye 4.05873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev -1.495

PM7_COSMO_Area_square_ang 493.69

PM7_COSMO_Volue_cubic_ang 672.98

PM7_Electron_Affinity_ev 1.495

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -5.539

PM7_Electronigativity_ev 5.539

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 3.7933384025717114

OPENEYE_Name 4-[3-oxo-3-[[(2~{S})-3-oxo-3-(propylamino)-2-[4-[3-(4-pyridyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propyl]amino]propoxy]benzamide

SMILES c1cc(ccc1C(=O)N)OCCC(=O)NCC(C(=O)NCCC)NC(=O)CCCc2nc(no2)c3ccncc3

Canonical_SMILES CCCNC(=O)[C@@H](NC(=O)CCCc1onc(n1)c1ccncc1)CNC(=O)CCOc1ccc(cc1)C(=O)N

InChI 1/C27H33N7O6/c1-2-13-30-27(38)21(17-31-22(35)12-16-39-20-8-6-18(7-9-20)25(28)37)32-23(36)4-3-5-24-33-26(34-40-24)19-10-14-29-15-11-19/h6-11,14-15,21H,2-5,12-13,16-17H2,1H3,(H2,28,37)(H,30,38)(H,31,35)(H,32,36)/f/h30-32H,28H2

InChI_3D 1S/C27H33N7O6/c1-2-13-30-27(38)21(17-31-22(35)12-16-39-20-8-6-18(7-9-20)25(28)37)32-23(36)4-3-5-24-33-26(34-40-24)19-10-14-29-15-11-19/h6-11,14-15,21H,2-5,12-13,16-17H2,1H3,(H2,28,37)(H,30,38)(H,31,35)(H,32,36)/t21-/m0/s1

AuxInfo 1/1/N:18,22,23,21,19,1,2,3,4,5,6,20,24,7,8,26,25,10,9,11,27,15,16,13,14,12,17,31,28,33,32,34,29,30,36,37,35,38,40,39/E:(6,7)(8,9)(10,11)(14,15)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s5d6;s1d2;s3d4;s9;;s10;;;;;s13;s15;s16;s18;s19s21;s22;;s20;s17s25;s7d8;s12d13;d12;s14;s15s25;s17s24;s16s27;d14;d15;d16;d17;s13s30;s11s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;s31;s32;s33;s34;/rC:10.3203,-4.3441,0;11.0235,-2.7579,0;9.4014,-3.9367,0;10.1045,-2.3505,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;11.1267,-3.7526,0;9.2888,-2.9379,0;0,-1,0;.5006,-2.5382,0;12.0409,-4.1579,0;5.9504,-4.2999,0;2.857,-5.7705,0;5.0295,-7.2805,0;6.3915,-10.6189,0;1.0897,-3.3463,0;6.7585,-3.7108,0;2.2679,-4.9624,0;5.8024,-9.8108,0;1.6788,-4.1544,0;5.2133,-9.0028,0;5.2485,-5.8833,0;7.5665,-3.1217,0;4.4404,-6.4724,0;0,2.0104,0;.8109,-1.5877,0;-.811,-1.5877,0;12.849,-3.5688,0;6.0565,-5.2942,0;4.6243,-8.1947,0;3.8513,-5.6644,0;12.1471,-5.1522,0;5.0362,-3.8946,0;2.4517,-6.6847,0;6.0239,-7.1744,0;-.4998,-2.5429,0;8.3746,-2.5326,0;10.3741,-4.8412,0;11.4279,-2.464,0;8.9982,-4.2324,0;10.0529,-1.8532,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.9875,-10.9134,0;6.7956,-10.3243,0;6.6861,-11.0229,0;1.4937,-3.0518,0;.6857,-3.6409,0;6.4639,-3.3068,0;7.053,-4.1148,0;1.8638,-5.257,0;2.6719,-4.6679,0;6.2065,-9.5163,0;5.3984,-10.1054,0;2.0828,-3.8598,0;1.2748,-4.4489,0;5.6174,-8.7082,0;4.8093,-9.2973,0;4.9539,-5.4793,0;5.543,-6.2874,0;7.272,-2.7177,0;7.8611,-3.5257,0;4.0364,-6.767,0;13.3061,-3.7714,0;12.7959,-3.0716,0;6.5136,-5.4969,0;4.1271,-8.2478,0;4.054,-5.2073,0;

Duplicates CHEMBL5191886

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191886.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191886.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191886.sdf

Formula	C₂₇H₃₃N₇O₆
MW	551.6
InChIKey	WODHZHULQIXHMX-FYULUGBBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.61
logP	3.0225
PSA	191.43
MR	143.292
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.60625
PM7_Total_Energy_ev	-6836.62949
PM7_Electronic_Energy_ev	-71577.35276
PM7_Dipole_Debye	4.05873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	-1.495
PM7_COSMO_Area_square_ang	493.69
PM7_COSMO_Volue_cubic_ang	672.98
PM7_Electron_Affinity_ev	1.495
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-5.539
PM7_Electronigativity_ev	5.539
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	3.7933384025717114
OPENEYE_Name	4-[3-oxo-3-[[(2~{S})-3-oxo-3-(propylamino)-2-[4-[3-(4-pyridyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propyl]amino]propoxy]benzamide
SMILES	c1cc(ccc1C(=O)N)OCCC(=O)NCC(C(=O)NCCC)NC(=O)CCCc2nc(no2)c3ccncc3
Canonical_SMILES	CCCNC(=O)[C@@H](NC(=O)CCCc1onc(n1)c1ccncc1)CNC(=O)CCOc1ccc(cc1)C(=O)N
InChI	1/C27H33N7O6/c1-2-13-30-27(38)21(17-31-22(35)12-16-39-20-8-6-18(7-9-20)25(28)37)32-23(36)4-3-5-24-33-26(34-40-24)19-10-14-29-15-11-19/h6-11,14-15,21H,2-5,12-13,16-17H2,1H3,(H2,28,37)(H,30,38)(H,31,35)(H,32,36)/f/h30-32H,28H2
InChI_3D	1S/C27H33N7O6/c1-2-13-30-27(38)21(17-31-22(35)12-16-39-20-8-6-18(7-9-20)25(28)37)32-23(36)4-3-5-24-33-26(34-40-24)19-10-14-29-15-11-19/h6-11,14-15,21H,2-5,12-13,16-17H2,1H3,(H2,28,37)(H,30,38)(H,31,35)(H,32,36)/t21-/m0/s1
AuxInfo	1/1/N:18,22,23,21,19,1,2,3,4,5,6,20,24,7,8,26,25,10,9,11,27,15,16,13,14,12,17,31,28,33,32,34,29,30,36,37,35,38,40,39/E:(6,7)(8,9)(10,11)(14,15)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s5d6;s1d2;s3d4;s9;;s10;;;;;s13;s15;s16;s18;s19s21;s22;;s20;s17s25;s7d8;s12d13;d12;s14;s15s25;s17s24;s16s27;d14;d15;d16;d17;s13s30;s11s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;s31;s32;s33;s34;/rC:10.3203,-4.3441,0;11.0235,-2.7579,0;9.4014,-3.9367,0;10.1045,-2.3505,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;11.1267,-3.7526,0;9.2888,-2.9379,0;0,-1,0;.5006,-2.5382,0;12.0409,-4.1579,0;5.9504,-4.2999,0;2.857,-5.7705,0;5.0295,-7.2805,0;6.3915,-10.6189,0;1.0897,-3.3463,0;6.7585,-3.7108,0;2.2679,-4.9624,0;5.8024,-9.8108,0;1.6788,-4.1544,0;5.2133,-9.0028,0;5.2485,-5.8833,0;7.5665,-3.1217,0;4.4404,-6.4724,0;0,2.0104,0;.8109,-1.5877,0;-.811,-1.5877,0;12.849,-3.5688,0;6.0565,-5.2942,0;4.6243,-8.1947,0;3.8513,-5.6644,0;12.1471,-5.1522,0;5.0362,-3.8946,0;2.4517,-6.6847,0;6.0239,-7.1744,0;-.4998,-2.5429,0;8.3746,-2.5326,0;10.3741,-4.8412,0;11.4279,-2.464,0;8.9982,-4.2324,0;10.0529,-1.8532,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.9875,-10.9134,0;6.7956,-10.3243,0;6.6861,-11.0229,0;1.4937,-3.0518,0;.6857,-3.6409,0;6.4639,-3.3068,0;7.053,-4.1148,0;1.8638,-5.257,0;2.6719,-4.6679,0;6.2065,-9.5163,0;5.3984,-10.1054,0;2.0828,-3.8598,0;1.2748,-4.4489,0;5.6174,-8.7082,0;4.8093,-9.2973,0;4.9539,-5.4793,0;5.543,-6.2874,0;7.272,-2.7177,0;7.8611,-3.5257,0;4.0364,-6.767,0;13.3061,-3.7714,0;12.7959,-3.0716,0;6.5136,-5.4969,0;4.1271,-8.2478,0;4.054,-5.2073,0;
Duplicates	CHEMBL5191886
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191886.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191886.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191886.sdf