CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197607_p7 (2540486)

Formula C₄₄H₅₁N₆O₈

MW 791.92

InChIKey JJYSGYGHBPXRIN-JYGLLTCBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 111

Number_Heavy_Atoms 58

Number_Rings 5

Number_Bonds 115

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 6.64

logP 6.1747

PSA 182.91

MR 227.261

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.30994

PM7_Total_Energy_ev -9573.74088

PM7_Electronic_Energy_ev -127122.09111

PM7_Dipole_Debye 16.26389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.166

PM7_LUMO_Energy_ev 0.601

PM7_COSMO_Area_square_ang 654.26

PM7_COSMO_Volue_cubic_ang 983.47

PM7_Electron_Affinity_ev -0.601

PM7_Ionization_Energy_ev 5.166

PM7_Energy_Gap_ev 5.767

PM7_Global_Hardness_ev 2.8835

PM7_Global_Softness_ev 0.3468007629616785

PM7_Chemical_Potential_ev -2.2825

PM7_Electronigativity_ev 2.2825

PM7_Back_Donation_Energy_ev -0.720875

PM7_Electrophilicity_ev 0.9033823911912606

OPENEYE_Name 4-[4-[[3-[[3-[[(~{R})-2-[3-carboxylatopropanoyl(methyl)amino]ethyl-(1-ethylpropyl)ammonio]methyl]benzoyl]amino]-6-(1-piperidyl)pyridine-2-carbonyl]amino]phenoxy]benzoate

SMILES c1cc(cc(c1)C[NH+](CCN(C(=O)CCC(=O)[O-])C)C(CC)CC)C(=O)Nc2ccc(nc2C(=O)Nc3ccc(cc3)Oc4ccc(cc4)C(=O)[O-])N5CCCCC5

Canonical_SMILES CCC([N@H+](Cc1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)Oc1ccc(cc1)C(=O)O)N1CCCCC1)CCN(C(=O)CCC(=O)O)C)CC

InChI 1/C44H52N6O8/c1-4-34(5-2)50(27-26-48(3)39(51)22-23-40(52)53)29-30-10-9-11-32(28-30)42(54)46-37-20-21-38(49-24-7-6-8-25-49)47-41(37)43(55)45-33-14-18-36(19-15-33)58-35-16-12-31(13-17-35)44(56)57/h9-21,28,34H,4-8,22-27,29H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)/p-1/fC44H51N6O8/h45-46,50H/q-1

InChI_3D 1S/C44H52N6O8/c1-4-34(5-2)50(27-26-48(3)39(51)22-23-40(52)53)29-30-10-9-11-32(28-30)42(54)46-37-20-21-38(49-24-7-6-8-25-49)47-41(37)43(55)45-33-14-18-36(19-15-33)58-35-16-12-31(13-17-35)44(56)57/h9-21,28,34H,4-8,22-27,29H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)/p+1

AuxInfo 1/1/N:34,35,36,40,41,29,30,31,1,5,2,3,4,6,7,9,10,11,12,8,13,38,39,32,33,42,43,14,37,17,15,16,18,44,20,21,19,23,27,28,22,24,26,25,48,47,45,49,46,50,54,55,57,51,53,52,56,58/E:(1,2)(4,5)(7,8)(12,13)(14,15)(16,17)(18,19)(24,25)(52,53)(56,57)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;d3;s4;d6;s7;d8;;s3d4;s2d14;d5s14;s6d7;s8;s9d10;s11d12;d19;s13;s16;s15;s22;;;;s29;s29;s30;s31;;;;s17;s27;s28s38;s34;s35;;s42;s40s41;s22d23;s23s32s33;s19s24;s18s26;s27s36s42;s37s43s44;d24;d25;d26;d27;d28;s25;s28;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s47;s48;s50;/rC:5.1998,-.0063,0;4.3323,.4912,0;8.2525,2.9784,0;9.1245,4.4784,0;5.1998,-1.0115,0;3.2561,4.8707,0;4.1192,3.3656,0;;7.3835,3.4836,0;8.2554,4.9835,0;4.1281,5.3707,0;4.9912,3.8656,0;-.8675,.4975,0;3.4648,-1.0115,0;9.1186,3.4784,0;3.4648,-.0063,0;4.3323,-1.5192,0;3.2561,3.8707,0;.8675,.4975,0;7.3805,4.4887,0;5.0001,4.8707,0;.8675,1.5027,0;-.8675,1.5027,0;2.5995,.495,0;9.9832,2.9758,0;2.3856,2.3732,0;.8324,-2.6531,0;-2.1676,-2.6531,0;-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;6.3324,-2.5192,0;5.3324,-5.5192,0;.8324,-4.3852,0;4.3324,-2.5192,0;-.1676,-2.6531,0;-1.1676,-2.6531,0;5.3324,-2.5192,0;5.3324,-4.5192,0;2.3324,-3.5192,0;3.3324,-3.5192,0;5.3324,-3.5192,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;2.3886,3.3732,0;1.3324,-3.5192,0;4.3324,-3.5192,0;2.601,1.495,0;9.9802,1.9758,0;3.2502,1.8707,0;1.3324,-1.7871,0;-2.6676,-3.5192,0;10.8507,3.4733,0;-2.6676,-1.7871,0;5.8676,5.3682,0;5.6325,.2444,0;4.3323,.9912,0;8.2518,2.4784,0;9.5586,4.7265,0;5.6336,-1.2602,0;2.8235,5.1213,0;4.117,2.8656,0;0,-.5,0;6.9505,3.2336,0;8.2584,5.4835,0;4.1281,5.8707,0;5.4227,3.6131,0;-1.3001,.2469,0;3.0311,-1.2602,0;-3.9712,2.9124,0;-3.6519,3.4694,0;-2.9392,3.8867,0;-2.296,3.8896,0;-3.649,1.53,0;-3.9715,2.0865,0;-1.5752,3.4759,0;-1.2509,2.9218,0;-2.2859,1.1168,0;-2.928,1.1168,0;6.3324,-3.0192,0;6.3324,-2.0192,0;6.8324,-2.5192,0;4.8324,-5.5192,0;5.8324,-5.5192,0;5.3324,-6.0192,0;.3993,-4.1352,0;.5824,-4.8182,0;1.2654,-4.6352,0;3.8324,-2.5192,0;4.8324,-2.5192,0;-.1676,-2.1531,0;-.1676,-3.1531,0;-1.1676,-3.1531,0;-1.1676,-2.1531,0;4.8324,-2.5192,0;5.3324,-2.0192,0;5.8324,-4.5192,0;4.8324,-4.5192,0;2.3324,-3.0192,0;2.3324,-4.0192,0;3.3324,-4.0192,0;3.3324,-3.0192,0;5.8324,-3.5192,0;1.7321,-.5038,0;1.9563,3.6245,0;4.3324,-4.0192,0;

Duplicates CHEMBL5197607_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197607_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197607_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197607_p7.sdf

Formula	C₄₄H₅₁N₆O₈
MW	791.92
InChIKey	JJYSGYGHBPXRIN-JYGLLTCBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	111
Number_Heavy_Atoms	58
Number_Rings	5
Number_Bonds	115
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	6.64
logP	6.1747
PSA	182.91
MR	227.261
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.30994
PM7_Total_Energy_ev	-9573.74088
PM7_Electronic_Energy_ev	-127122.09111
PM7_Dipole_Debye	16.26389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.166
PM7_LUMO_Energy_ev	0.601
PM7_COSMO_Area_square_ang	654.26
PM7_COSMO_Volue_cubic_ang	983.47
PM7_Electron_Affinity_ev	-0.601
PM7_Ionization_Energy_ev	5.166
PM7_Energy_Gap_ev	5.767
PM7_Global_Hardness_ev	2.8835
PM7_Global_Softness_ev	0.3468007629616785
PM7_Chemical_Potential_ev	-2.2825
PM7_Electronigativity_ev	2.2825
PM7_Back_Donation_Energy_ev	-0.720875
PM7_Electrophilicity_ev	0.9033823911912606
OPENEYE_Name	4-[4-[[3-[[3-[[(~{R})-2-[3-carboxylatopropanoyl(methyl)amino]ethyl-(1-ethylpropyl)ammonio]methyl]benzoyl]amino]-6-(1-piperidyl)pyridine-2-carbonyl]amino]phenoxy]benzoate
SMILES	c1cc(cc(c1)C[NH+](CCN(C(=O)CCC(=O)[O-])C)C(CC)CC)C(=O)Nc2ccc(nc2C(=O)Nc3ccc(cc3)Oc4ccc(cc4)C(=O)[O-])N5CCCCC5
Canonical_SMILES	CCC([N@H+](Cc1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)Oc1ccc(cc1)C(=O)O)N1CCCCC1)CCN(C(=O)CCC(=O)O)C)CC
InChI	1/C44H52N6O8/c1-4-34(5-2)50(27-26-48(3)39(51)22-23-40(52)53)29-30-10-9-11-32(28-30)42(54)46-37-20-21-38(49-24-7-6-8-25-49)47-41(37)43(55)45-33-14-18-36(19-15-33)58-35-16-12-31(13-17-35)44(56)57/h9-21,28,34H,4-8,22-27,29H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)/p-1/fC44H51N6O8/h45-46,50H/q-1
InChI_3D	1S/C44H52N6O8/c1-4-34(5-2)50(27-26-48(3)39(51)22-23-40(52)53)29-30-10-9-11-32(28-30)42(54)46-37-20-21-38(49-24-7-6-8-25-49)47-41(37)43(55)45-33-14-18-36(19-15-33)58-35-16-12-31(13-17-35)44(56)57/h9-21,28,34H,4-8,22-27,29H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)/p+1
AuxInfo	1/1/N:34,35,36,40,41,29,30,31,1,5,2,3,4,6,7,9,10,11,12,8,13,38,39,32,33,42,43,14,37,17,15,16,18,44,20,21,19,23,27,28,22,24,26,25,48,47,45,49,46,50,54,55,57,51,53,52,56,58/E:(1,2)(4,5)(7,8)(12,13)(14,15)(16,17)(18,19)(24,25)(52,53)(56,57)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;d3;s4;d6;s7;d8;;s3d4;s2d14;d5s14;s6d7;s8;s9d10;s11d12;d19;s13;s16;s15;s22;;;;s29;s29;s30;s31;;;;s17;s27;s28s38;s34;s35;;s42;s40s41;s22d23;s23s32s33;s19s24;s18s26;s27s36s42;s37s43s44;d24;d25;d26;d27;d28;s25;s28;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s47;s48;s50;/rC:5.1998,-.0063,0;4.3323,.4912,0;8.2525,2.9784,0;9.1245,4.4784,0;5.1998,-1.0115,0;3.2561,4.8707,0;4.1192,3.3656,0;;7.3835,3.4836,0;8.2554,4.9835,0;4.1281,5.3707,0;4.9912,3.8656,0;-.8675,.4975,0;3.4648,-1.0115,0;9.1186,3.4784,0;3.4648,-.0063,0;4.3323,-1.5192,0;3.2561,3.8707,0;.8675,.4975,0;7.3805,4.4887,0;5.0001,4.8707,0;.8675,1.5027,0;-.8675,1.5027,0;2.5995,.495,0;9.9832,2.9758,0;2.3856,2.3732,0;.8324,-2.6531,0;-2.1676,-2.6531,0;-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;6.3324,-2.5192,0;5.3324,-5.5192,0;.8324,-4.3852,0;4.3324,-2.5192,0;-.1676,-2.6531,0;-1.1676,-2.6531,0;5.3324,-2.5192,0;5.3324,-4.5192,0;2.3324,-3.5192,0;3.3324,-3.5192,0;5.3324,-3.5192,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;2.3886,3.3732,0;1.3324,-3.5192,0;4.3324,-3.5192,0;2.601,1.495,0;9.9802,1.9758,0;3.2502,1.8707,0;1.3324,-1.7871,0;-2.6676,-3.5192,0;10.8507,3.4733,0;-2.6676,-1.7871,0;5.8676,5.3682,0;5.6325,.2444,0;4.3323,.9912,0;8.2518,2.4784,0;9.5586,4.7265,0;5.6336,-1.2602,0;2.8235,5.1213,0;4.117,2.8656,0;0,-.5,0;6.9505,3.2336,0;8.2584,5.4835,0;4.1281,5.8707,0;5.4227,3.6131,0;-1.3001,.2469,0;3.0311,-1.2602,0;-3.9712,2.9124,0;-3.6519,3.4694,0;-2.9392,3.8867,0;-2.296,3.8896,0;-3.649,1.53,0;-3.9715,2.0865,0;-1.5752,3.4759,0;-1.2509,2.9218,0;-2.2859,1.1168,0;-2.928,1.1168,0;6.3324,-3.0192,0;6.3324,-2.0192,0;6.8324,-2.5192,0;4.8324,-5.5192,0;5.8324,-5.5192,0;5.3324,-6.0192,0;.3993,-4.1352,0;.5824,-4.8182,0;1.2654,-4.6352,0;3.8324,-2.5192,0;4.8324,-2.5192,0;-.1676,-2.1531,0;-.1676,-3.1531,0;-1.1676,-3.1531,0;-1.1676,-2.1531,0;4.8324,-2.5192,0;5.3324,-2.0192,0;5.8324,-4.5192,0;4.8324,-4.5192,0;2.3324,-3.0192,0;2.3324,-4.0192,0;3.3324,-4.0192,0;3.3324,-3.0192,0;5.8324,-3.5192,0;1.7321,-.5038,0;1.9563,3.6245,0;4.3324,-4.0192,0;
Duplicates	CHEMBL5197607_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197607_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197607_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197607_p7.sdf