CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196171_p7 (2538927)

Formula C₄₃H₅₀N₇O₈

MW 792.91

InChIKey SAFCEMVSFWTDTF-PHBZONHMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 110

Number_Heavy_Atoms 58

Number_Rings 5

Number_Bonds 114

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.98

logP 5.5697

PSA 195.8

MR 225.056

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.39684

PM7_Total_Energy_ev -9623.30193

PM7_Electronic_Energy_ev -119898.57125

PM7_Dipole_Debye 43.58289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.872

PM7_LUMO_Energy_ev -0.096

PM7_COSMO_Area_square_ang 709.37

PM7_COSMO_Volue_cubic_ang 1007.08

PM7_Electron_Affinity_ev 0.096

PM7_Ionization_Energy_ev 4.872

PM7_Energy_Gap_ev 4.776

PM7_Global_Hardness_ev 2.388

PM7_Global_Softness_ev 0.4187604690117253

PM7_Chemical_Potential_ev -2.484

PM7_Electronigativity_ev 2.484

PM7_Back_Donation_Energy_ev -0.597

PM7_Electrophilicity_ev 1.291929648241206

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

SMILES c1cc(cc(c1)C[NH+](CCN(C(=O)CCC(=O)[O-])C)C(CC)CC)C(=O)Nc2ccc(nc2C(=O)Nc3ccc(cc3)Oc4ccc(cn4)C(=O)[O-])N5CCCCC5

Canonical_SMILES CCC([N@H+](Cc1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)Oc1ccc(cn1)C(=O)O)N1CCCCC1)CCN(C(=O)CCC(=O)O)C)CC

InChI 1/C43H51N7O8/c1-4-33(5-2)50(25-24-48(3)38(51)20-21-39(52)53)28-29-10-9-11-30(26-29)41(54)46-35-17-18-36(49-22-7-6-8-23-49)47-40(35)42(55)45-32-13-15-34(16-14-32)58-37-19-12-31(27-44-37)43(56)57/h9-19,26-27,33H,4-8,20-25,28H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)/p-1/fC43H50N7O8/h45-46,50H/q-1

InChI_3D 1S/C43H51N7O8/c1-4-33(5-2)50(25-24-48(3)38(51)20-21-39(52)53)28-29-10-9-11-30(26-29)41(54)46-35-17-18-36(49-22-7-6-8-23-49)47-40(35)42(55)45-32-13-15-34(16-14-32)58-37-19-12-31(27-44-37)43(56)57/h9-19,26-27,33H,4-8,20-25,28H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)/p+1

AuxInfo 1/1/N:33,34,35,39,40,28,29,30,1,4,2,3,5,6,8,9,7,10,11,37,38,31,32,41,42,12,13,36,16,14,15,17,43,19,18,21,22,26,27,20,23,25,24,44,48,47,45,49,46,50,54,55,57,51,53,52,56,58/E:(1,2)(4,5)(7,8)(13,14)(15,16)(22,23)(52,53)(56,57)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d5;s6;d7;d3;;;s2d12;s3d13;d4s12;s5d6;s7;s8d9;d18;s10;s11;s14;s15;s20;;;;s28;s28;s29;s30;;;;s16;s26;s27s37;s33;s34;;s41;s39s40;s13d22;s20d21;s21s31s32;s18s23;s17s25;s26s35s41;s36s42s43;d23;d24;d25;d26;d27;s24;s27;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s47;s48;s50;/rC:-6.9452,5.9862,0;-6.0836,6.4938,0;;-7.8187,6.4837,0;-.8749,4.5156,0;-2.6099,4.5105,0;-3.4938,9.0054,0;-.8719,3.5104,0;-2.6069,3.5053,0;-2.6321,9.5131,0;-.8675,.4975,0;-6.9601,7.9913,0;.8675,1.5027,0;-6.0866,7.4939,0;.8675,.4975,0;-7.8305,7.4887,0;-1.7439,5.0105,0;-3.4908,8.0054,0;-1.7379,3.0001,0;-2.6173,7.508,0;-1.7587,9.0156,0;-.8675,1.5027,0;-5.2228,7.9977,0;1.7328,-.0038,0;-2.6143,6.508,0;-11.1997,5.3797,0;-12.6844,2.7728,0;.835,10.5438,0;.8468,9.5439,0;-.034,11.0387,0;-.0193,9.0336,0;-.9001,10.5284,0;-8.3615,10.0927,0;-11.4632,10.7084,0;-12.7048,6.2369,0;-9.3512,8.3548,0;-11.6946,4.5108,0;-12.1895,3.6418,0;-8.8563,9.2237,0;-10.5943,10.2135,0;-11.2099,7.1117,0;-10.7151,7.9807,0;-9.7253,9.7186,0;0,2.0104,0;-1.7468,8.0105,0;-.8971,9.5233,0;-4.3545,7.5016,0;-1.7468,6.0105,0;-11.7048,6.2428,0;-10.2202,8.8497,0;-5.2272,8.9977,0;1.7313,-1.0038,0;-3.4789,6.0054,0;-10.1997,5.3856,0;-13.6844,2.7669,0;2.5995,.495,0;-12.1793,1.9098,0;-1.735,2.0001,0;-6.9415,5.4862,0;-5.6491,6.2464,0;0,-.5,0;-8.2495,6.2298,0;-.443,4.7675,0;-3.0433,4.7598,0;-3.9282,9.2529,0;-.4375,3.263,0;-3.04,3.2553,0;-2.6358,10.0131,0;-1.3001,.2469,0;-6.9615,8.4913,0;1.3012,1.7514,0;1.0023,11.015,0;1.3282,10.4618,0;1.3382,9.636,0;1.0224,9.0757,0;-.3584,11.4192,0;.2847,11.4239,0;.3062,8.6541,0;-.3358,8.6465,0;-1.392,10.4392,0;-1.0743,10.9971,0;-8.7959,10.3401,0;-7.927,9.8453,0;-8.114,10.5272,0;-11.7107,10.2739,0;-11.2158,11.1429,0;-11.8977,10.9558,0;-12.7019,5.7369,0;-12.7078,6.7369,0;-13.2048,6.2339,0;-9.5987,7.9203,0;-9.1038,8.7893,0;-11.2601,4.2633,0;-12.1291,4.7582,0;-12.624,3.8892,0;-11.755,3.3944,0;-9.1038,8.7893,0;-8.4219,8.9763,0;-10.3468,10.648,0;-10.8417,9.779,0;-10.7755,6.8643,0;-11.6444,7.3592,0;-11.1495,8.2281,0;-10.2806,7.7333,0;-9.4779,10.1531,0;-4.3523,7.0016,0;-1.3146,6.2618,0;-10.6547,9.0971,0;

Duplicates CHEMBL5196171_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196171_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196171_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196171_p7.sdf

Formula	C₄₃H₅₀N₇O₈
MW	792.91
InChIKey	SAFCEMVSFWTDTF-PHBZONHMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	110
Number_Heavy_Atoms	58
Number_Rings	5
Number_Bonds	114
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.98
logP	5.5697
PSA	195.8
MR	225.056
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.39684
PM7_Total_Energy_ev	-9623.30193
PM7_Electronic_Energy_ev	-119898.57125
PM7_Dipole_Debye	43.58289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.872
PM7_LUMO_Energy_ev	-0.096
PM7_COSMO_Area_square_ang	709.37
PM7_COSMO_Volue_cubic_ang	1007.08
PM7_Electron_Affinity_ev	0.096
PM7_Ionization_Energy_ev	4.872
PM7_Energy_Gap_ev	4.776
PM7_Global_Hardness_ev	2.388
PM7_Global_Softness_ev	0.4187604690117253
PM7_Chemical_Potential_ev	-2.484
PM7_Electronigativity_ev	2.484
PM7_Back_Donation_Energy_ev	-0.597
PM7_Electrophilicity_ev	1.291929648241206
OPENEYE_Name	6-[4-[[3-[[3-[[(~{R})-2-[3-carboxylatopropanoyl(methyl)amino]ethyl-(1-ethylpropyl)ammonio]methyl]benzoyl]amino]-6-(1-piperidyl)pyridine-2-carbonyl]amino]phenoxy]pyridine-3-carboxylate
SMILES	c1cc(cc(c1)C[NH+](CCN(C(=O)CCC(=O)[O-])C)C(CC)CC)C(=O)Nc2ccc(nc2C(=O)Nc3ccc(cc3)Oc4ccc(cn4)C(=O)[O-])N5CCCCC5
Canonical_SMILES	CCC([N@H+](Cc1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)Oc1ccc(cn1)C(=O)O)N1CCCCC1)CCN(C(=O)CCC(=O)O)C)CC
InChI	1/C43H51N7O8/c1-4-33(5-2)50(25-24-48(3)38(51)20-21-39(52)53)28-29-10-9-11-30(26-29)41(54)46-35-17-18-36(49-22-7-6-8-23-49)47-40(35)42(55)45-32-13-15-34(16-14-32)58-37-19-12-31(27-44-37)43(56)57/h9-19,26-27,33H,4-8,20-25,28H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)/p-1/fC43H50N7O8/h45-46,50H/q-1
InChI_3D	1S/C43H51N7O8/c1-4-33(5-2)50(25-24-48(3)38(51)20-21-39(52)53)28-29-10-9-11-30(26-29)41(54)46-35-17-18-36(49-22-7-6-8-23-49)47-40(35)42(55)45-32-13-15-34(16-14-32)58-37-19-12-31(27-44-37)43(56)57/h9-19,26-27,33H,4-8,20-25,28H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)/p+1
AuxInfo	1/1/N:33,34,35,39,40,28,29,30,1,4,2,3,5,6,8,9,7,10,11,37,38,31,32,41,42,12,13,36,16,14,15,17,43,19,18,21,22,26,27,20,23,25,24,44,48,47,45,49,46,50,54,55,57,51,53,52,56,58/E:(1,2)(4,5)(7,8)(13,14)(15,16)(22,23)(52,53)(56,57)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d5;s6;d7;d3;;;s2d12;s3d13;d4s12;s5d6;s7;s8d9;d18;s10;s11;s14;s15;s20;;;;s28;s28;s29;s30;;;;s16;s26;s27s37;s33;s34;;s41;s39s40;s13d22;s20d21;s21s31s32;s18s23;s17s25;s26s35s41;s36s42s43;d23;d24;d25;d26;d27;s24;s27;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s47;s48;s50;/rC:-6.9452,5.9862,0;-6.0836,6.4938,0;;-7.8187,6.4837,0;-.8749,4.5156,0;-2.6099,4.5105,0;-3.4938,9.0054,0;-.8719,3.5104,0;-2.6069,3.5053,0;-2.6321,9.5131,0;-.8675,.4975,0;-6.9601,7.9913,0;.8675,1.5027,0;-6.0866,7.4939,0;.8675,.4975,0;-7.8305,7.4887,0;-1.7439,5.0105,0;-3.4908,8.0054,0;-1.7379,3.0001,0;-2.6173,7.508,0;-1.7587,9.0156,0;-.8675,1.5027,0;-5.2228,7.9977,0;1.7328,-.0038,0;-2.6143,6.508,0;-11.1997,5.3797,0;-12.6844,2.7728,0;.835,10.5438,0;.8468,9.5439,0;-.034,11.0387,0;-.0193,9.0336,0;-.9001,10.5284,0;-8.3615,10.0927,0;-11.4632,10.7084,0;-12.7048,6.2369,0;-9.3512,8.3548,0;-11.6946,4.5108,0;-12.1895,3.6418,0;-8.8563,9.2237,0;-10.5943,10.2135,0;-11.2099,7.1117,0;-10.7151,7.9807,0;-9.7253,9.7186,0;0,2.0104,0;-1.7468,8.0105,0;-.8971,9.5233,0;-4.3545,7.5016,0;-1.7468,6.0105,0;-11.7048,6.2428,0;-10.2202,8.8497,0;-5.2272,8.9977,0;1.7313,-1.0038,0;-3.4789,6.0054,0;-10.1997,5.3856,0;-13.6844,2.7669,0;2.5995,.495,0;-12.1793,1.9098,0;-1.735,2.0001,0;-6.9415,5.4862,0;-5.6491,6.2464,0;0,-.5,0;-8.2495,6.2298,0;-.443,4.7675,0;-3.0433,4.7598,0;-3.9282,9.2529,0;-.4375,3.263,0;-3.04,3.2553,0;-2.6358,10.0131,0;-1.3001,.2469,0;-6.9615,8.4913,0;1.3012,1.7514,0;1.0023,11.015,0;1.3282,10.4618,0;1.3382,9.636,0;1.0224,9.0757,0;-.3584,11.4192,0;.2847,11.4239,0;.3062,8.6541,0;-.3358,8.6465,0;-1.392,10.4392,0;-1.0743,10.9971,0;-8.7959,10.3401,0;-7.927,9.8453,0;-8.114,10.5272,0;-11.7107,10.2739,0;-11.2158,11.1429,0;-11.8977,10.9558,0;-12.7019,5.7369,0;-12.7078,6.7369,0;-13.2048,6.2339,0;-9.5987,7.9203,0;-9.1038,8.7893,0;-11.2601,4.2633,0;-12.1291,4.7582,0;-12.624,3.8892,0;-11.755,3.3944,0;-9.1038,8.7893,0;-8.4219,8.9763,0;-10.3468,10.648,0;-10.8417,9.779,0;-10.7755,6.8643,0;-11.6444,7.3592,0;-11.1495,8.2281,0;-10.2806,7.7333,0;-9.4779,10.1531,0;-4.3523,7.0016,0;-1.3146,6.2618,0;-10.6547,9.0971,0;
Duplicates	CHEMBL5196171_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196171_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196171_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196171_p7.sdf