CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198026_p7 (2540933)

Formula C₂₉H₃₇N₂O₅

MW 493.62

InChIKey MSEOSYUQEQHFPO-HUJGCFQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 4.7783

PSA 93.63

MR 142.406

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.97155

PM7_Total_Energy_ev -5902.73737

PM7_Electronic_Energy_ev -52623.16612

PM7_Dipole_Debye 11.30924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.988

PM7_LUMO_Energy_ev -3.162

PM7_COSMO_Area_square_ang 555.54

PM7_COSMO_Volue_cubic_ang 621.21

PM7_Electron_Affinity_ev 3.162

PM7_Ionization_Energy_ev 10.988

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -7.075

PM7_Electronigativity_ev 7.075

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 6.396067595195502

OPENEYE_Name [2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[6-(hydroxyamino)-6-oxo-hexyl]ammonium

SMILES c1ccc(cc1)c2cccc(c2C)COc3cc(c(c(c3)OC)C[NH2+]CCCCCC(=O)NO)OC

Canonical_SMILES ONC(=O)CCCCC[NH2+]Cc1c(OC)cc(cc1OC)OCc1cccc(c1C)c1ccccc1

InChI 1/C29H36N2O5/c1-21-23(13-10-14-25(21)22-11-6-4-7-12-22)20-36-24-17-27(34-2)26(28(18-24)35-3)19-30-16-9-5-8-15-29(32)31-33/h4,6-7,10-14,17-18,30,33H,5,8-9,15-16,19-20H2,1-3H3,(H,31,32)/p+1/fC29H37N2O5/h30-31H/q+1

InChI_3D 1S/C29H36N2O5/c1-21-23(13-10-14-25(21)22-11-6-4-7-12-22)20-36-24-17-27(34-2)26(28(18-24)35-3)19-30-16-9-5-8-15-29(32)31-33/h4,6-7,10-14,17-18,30,33H,5,8-9,15-16,19-20H2,1-3H3,(H,31,32)/p+1

AuxInfo 1/1/N:20,21,22,1,27,2,3,26,28,4,5,6,8,7,25,29,9,10,23,24,14,11,13,16,12,15,17,18,19,31,30,32,33,34,35,36/E:(2,3)(6,7)(11,12)(17,18)(27,28)(34,35)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7s11;d8;d12s13;;d9s10;s9d15;d10s15;;s14;;;s15;s13;s19;s25;s26;s27;s28;s19;s23s29;d19;s30;s17s21;s18s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;3.4655,4.7808,0;4.3264,6.2873,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;.872,4.2604,0;5.2006,4.7886,0;3.4581,5.7808,0;4.3323,4.2822,0;5.2021,5.7938,0;12.7849,.425,0;1.7395,3.763,0;5.2028,2.7848,0;6.0614,7.2976,0;6.7175,3.9159,0;1.7261,5.7706,0;11.9181,.9237,0;11.0513,1.4224,0;10.1846,1.9211,0;9.3178,2.4198,0;8.451,2.9185,0;13.6502,.9263,0;7.5842,3.4172,0;12.7864,-.575,0;14.5169,.4276,0;4.3353,3.2822,0;6.0659,6.2976,0;2.5892,6.2757,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;3.0336,4.5289,0;4.3227,6.7873,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;5.4515,3.2185,0;4.9541,2.351,0;5.6366,2.5361,0;5.5614,7.2954,0;6.5614,7.2998,0;6.0592,7.7976,0;6.9668,4.3493,0;6.4681,3.4825,0;1.4736,6.2021,0;1.9787,5.3391,0;11.6688,.4903,0;12.1675,1.3571,0;10.802,.989,0;11.3007,1.8558,0;9.9352,1.4877,0;10.4339,2.3545,0;9.0684,1.9864,0;9.5671,2.8532,0;8.2017,2.4851,0;8.7004,3.3519,0;13.6494,1.4263,0;7.8336,3.8506,0;14.9496,.6782,0;7.3349,2.9838,0;

Duplicates CHEMBL5198026_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198026_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198026_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198026_p7.sdf

Formula	C₂₉H₃₇N₂O₅
MW	493.62
InChIKey	MSEOSYUQEQHFPO-HUJGCFQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	4.7783
PSA	93.63
MR	142.406
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.97155
PM7_Total_Energy_ev	-5902.73737
PM7_Electronic_Energy_ev	-52623.16612
PM7_Dipole_Debye	11.30924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.988
PM7_LUMO_Energy_ev	-3.162
PM7_COSMO_Area_square_ang	555.54
PM7_COSMO_Volue_cubic_ang	621.21
PM7_Electron_Affinity_ev	3.162
PM7_Ionization_Energy_ev	10.988
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-7.075
PM7_Electronigativity_ev	7.075
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	6.396067595195502
OPENEYE_Name	[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[6-(hydroxyamino)-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)c2cccc(c2C)COc3cc(c(c(c3)OC)C[NH2+]CCCCCC(=O)NO)OC
Canonical_SMILES	ONC(=O)CCCCC[NH2+]Cc1c(OC)cc(cc1OC)OCc1cccc(c1C)c1ccccc1
InChI	1/C29H36N2O5/c1-21-23(13-10-14-25(21)22-11-6-4-7-12-22)20-36-24-17-27(34-2)26(28(18-24)35-3)19-30-16-9-5-8-15-29(32)31-33/h4,6-7,10-14,17-18,30,33H,5,8-9,15-16,19-20H2,1-3H3,(H,31,32)/p+1/fC29H37N2O5/h30-31H/q+1
InChI_3D	1S/C29H36N2O5/c1-21-23(13-10-14-25(21)22-11-6-4-7-12-22)20-36-24-17-27(34-2)26(28(18-24)35-3)19-30-16-9-5-8-15-29(32)31-33/h4,6-7,10-14,17-18,30,33H,5,8-9,15-16,19-20H2,1-3H3,(H,31,32)/p+1
AuxInfo	1/1/N:20,21,22,1,27,2,3,26,28,4,5,6,8,7,25,29,9,10,23,24,14,11,13,16,12,15,17,18,19,31,30,32,33,34,35,36/E:(2,3)(6,7)(11,12)(17,18)(27,28)(34,35)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7s11;d8;d12s13;;d9s10;s9d15;d10s15;;s14;;;s15;s13;s19;s25;s26;s27;s28;s19;s23s29;d19;s30;s17s21;s18s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;3.4655,4.7808,0;4.3264,6.2873,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;.872,4.2604,0;5.2006,4.7886,0;3.4581,5.7808,0;4.3323,4.2822,0;5.2021,5.7938,0;12.7849,.425,0;1.7395,3.763,0;5.2028,2.7848,0;6.0614,7.2976,0;6.7175,3.9159,0;1.7261,5.7706,0;11.9181,.9237,0;11.0513,1.4224,0;10.1846,1.9211,0;9.3178,2.4198,0;8.451,2.9185,0;13.6502,.9263,0;7.5842,3.4172,0;12.7864,-.575,0;14.5169,.4276,0;4.3353,3.2822,0;6.0659,6.2976,0;2.5892,6.2757,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;3.0336,4.5289,0;4.3227,6.7873,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;5.4515,3.2185,0;4.9541,2.351,0;5.6366,2.5361,0;5.5614,7.2954,0;6.5614,7.2998,0;6.0592,7.7976,0;6.9668,4.3493,0;6.4681,3.4825,0;1.4736,6.2021,0;1.9787,5.3391,0;11.6688,.4903,0;12.1675,1.3571,0;10.802,.989,0;11.3007,1.8558,0;9.9352,1.4877,0;10.4339,2.3545,0;9.0684,1.9864,0;9.5671,2.8532,0;8.2017,2.4851,0;8.7004,3.3519,0;13.6494,1.4263,0;7.8336,3.8506,0;14.9496,.6782,0;7.3349,2.9838,0;
Duplicates	CHEMBL5198026_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198026_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198026_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198026_p7.sdf