CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187149_p0_t1 (2529046)

Formula C₄₂H₆₁N₈O₅

MW 757.99

InChIKey UPVNFSLCKUJQAW-NMKDSBBCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 116

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 120

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 5.16

logP 5.2684

PSA 193.03

MR 219.847

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.45847

PM7_Total_Energy_ev -8945.56254

PM7_Electronic_Energy_ev -111741.8265

PM7_Dipole_Debye 7.96766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.535

PM7_LUMO_Energy_ev -2.362

PM7_COSMO_Area_square_ang 747.16

PM7_COSMO_Volue_cubic_ang 968.42

PM7_Electron_Affinity_ev 2.362

PM7_Ionization_Energy_ev 10.535

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -6.4485

PM7_Electronigativity_ev 6.4485

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 5.087868867001101

OPENEYE_Name [(2~{S})-3-[[(1~{S})-1-(cyclopentylmethyl)-2-oxo-2-[[(1~{S})-1-(4-phenyl-1~{H}-benzimidazol-2-yl)ethyl]amino]ethyl]amino]-2-[[(2~{S})-3-methyl-2-[[(2~{S})-1-(4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-oxo-propyl]ammonium

SMILES c1ccc(cc1)c2cccc3c2nc([nH]3)C(C)NC(=O)C(CC4CCCC4)NC(=O)C(C[NH3+])NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)CCC(C)C

Canonical_SMILES [NH3+]C[C@@H](C(=O)N[C@H](C(=O)N[C@H](c1[nH]c2c(n1)c(ccc2)c1ccccc1)C)CC1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCC(C)C

InChI 1/C42H60N8O5/c1-25(2)20-21-35(51)50-22-12-19-34(50)41(54)49-36(26(3)4)42(55)47-33(24-43)40(53)46-32(23-28-13-9-10-14-28)39(52)44-27(5)38-45-31-18-11-17-30(37(31)48-38)29-15-7-6-8-16-29/h6-8,11,15-18,25-28,32-34,36H,9-10,12-14,19-24,43H2,1-5H3,(H,44,52)(H,45,48)(H,46,53)(H,47,55)(H,49,54)/p+1/fC42H61N8O5/h43-47,49H/q+1

InChI_3D 1S/C42H60N8O5/c1-25(2)20-21-35(51)50-22-12-19-34(50)41(54)49-36(26(3)4)42(55)47-33(24-43)40(53)46-32(23-28-13-9-10-14-28)39(52)44-27(5)38-45-31-18-11-17-30(37(31)48-38)29-15-7-6-8-16-29/h6-8,11,15-18,25-28,32-34,36H,9-10,12-14,19-24,43H2,1-5H3,(H,44,52)(H,45,48)(H,46,53)(H,47,55)(H,49,54)/p+1/t27-,32-,33-,34-,36-/m0/s1

AuxInfo 1/1/N:29,30,31,32,28,1,2,3,19,20,4,21,23,24,5,6,7,8,22,35,33,25,34,36,41,42,37,27,9,10,12,38,39,26,15,40,11,13,16,17,14,18,50,47,44,48,49,43,46,45,52,53,54,51,55/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d10;d8s11;;;;;;;;s19;;s21;s19;s20;s21;s14s22;s23s24;;;;;;s15;s27;s33;;s13s28;s16s34;s17s36;s18;s29s30s35;s31s32s40;s11d13;s12s13;s15s25s26;s14s40;s16s37;s17s38;s18s39;s36;d14;d15;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s44;s46;s47;s48;s49;s50;s50;s50;/rC:.8663,-4.5141,0;-.0009,-4.0161,0;1.7341,-4.0171,0;;-.0004,-3.0109,0;1.7346,-3.0119,0;0,-1.0058,0;.868,.5079,0;.8674,-2.5037,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;4.1514,7.1926,0;2.8336,8.6664,0;5.1517,.9965,0;6.6516,2.8626,0;6.1515,5.4607,0;1.5931,3.3974,0;.9217,2.6541,0;2.3392,5.3733,0;3.3407,5.3744,0;2.5082,2.9907,0;1.4242,1.7844,0;2.0316,6.3247,0;3.6514,6.3265,0;2.4017,1.9963,0;5.2858,-.5035,0;-.2661,9.2922,0;-.6358,10.6572,0;6.0174,7.6927,0;7.3834,7.3268,0;1.9663,9.1641,0;4.1517,1.9965,0;1.0989,9.6618,0;7.0176,4.2287,0;4.2858,-.5035,0;5.1517,1.9965,0;6.1516,3.7286,0;5.6514,6.3267,0;.2316,10.1595,0;6.5174,6.8267,0;2.6938,-1.3184,0;2.6938,.311,0;2.8383,6.9164,0;5.1514,7.1927,0;4.2857,.4965,0;6.1517,1.9966,0;5.6515,4.5946,0;7.8836,4.7287,0;3.6513,8.0586,0;3.6983,9.1687,0;6.0178,.4966,0;7.6516,2.8627,0;7.1515,5.4607,0;.866,-5.0141,0;-.4337,-4.2665,0;2.1666,-4.268,0;-.4337,.2487,0;-.434,-2.7619,0;2.1685,-2.7634,0;-.4327,-1.2564,0;.868,1.0079,0;1.1888,3.6916,0;1.8431,3.8304,0;.517,2.3603,0;.5874,3.026,0;2.3916,4.876,0;1.8501,5.2696,0;3.8297,5.2702,0;3.2886,4.8771,0;2.6628,3.4662,0;2.9971,2.8862,0;1.58,1.3093,0;.9677,1.5803,0;1.575,6.1211,0;1.7805,6.7571,0;4.1081,6.1229,0;2.455,1.4992,0;5.2858,-.0035,0;5.2858,-1.0035,0;5.7858,-.5035,0;.1676,9.0433,0;-.6998,9.541,0;-.515,8.8585,0;-.8846,10.2236,0;-.3869,11.0909,0;-1.0694,10.9061,0;5.5844,7.4427,0;6.4504,7.9427,0;5.7673,8.1257,0;7.6334,6.8938,0;7.1334,7.7598,0;7.8164,7.5768,0;1.7174,8.7305,0;2.2151,9.5978,0;4.1517,2.4965,0;4.1517,1.4965,0;1.3478,10.0955,0;.8501,9.2282,0;6.7675,4.6617,0;7.2676,3.7957,0;4.2858,-1.0035,0;5.1517,2.4965,0;5.7186,3.4786,0;5.2184,6.0766,0;.4804,10.5932,0;6.7674,6.3937,0;2.8483,.7865,0;5.4014,7.6257,0;3.8527,.7464,0;6.4017,1.5636,0;5.1515,4.5946,0;7.6335,5.1617,0;8.3166,4.9787,0;8.1336,4.2957,0;

Duplicates CHEMBL5187149_p0_t1;CHEMBL5187149_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187149_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187149_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187149_p0_t1.sdf

Formula	C₄₂H₆₁N₈O₅
MW	757.99
InChIKey	UPVNFSLCKUJQAW-NMKDSBBCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	116
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	120
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	5.16
logP	5.2684
PSA	193.03
MR	219.847
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.45847
PM7_Total_Energy_ev	-8945.56254
PM7_Electronic_Energy_ev	-111741.8265
PM7_Dipole_Debye	7.96766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.535
PM7_LUMO_Energy_ev	-2.362
PM7_COSMO_Area_square_ang	747.16
PM7_COSMO_Volue_cubic_ang	968.42
PM7_Electron_Affinity_ev	2.362
PM7_Ionization_Energy_ev	10.535
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-6.4485
PM7_Electronigativity_ev	6.4485
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	5.087868867001101
OPENEYE_Name	[(2~{S})-3-[[(1~{S})-1-(cyclopentylmethyl)-2-oxo-2-[[(1~{S})-1-(4-phenyl-1~{H}-benzimidazol-2-yl)ethyl]amino]ethyl]amino]-2-[[(2~{S})-3-methyl-2-[[(2~{S})-1-(4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)c2cccc3c2nc([nH]3)C(C)NC(=O)C(CC4CCCC4)NC(=O)C(C[NH3+])NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)CCC(C)C
Canonical_SMILES	[NH3+]C[C@@H](C(=O)N[C@H](C(=O)N[C@H](c1[nH]c2c(n1)c(ccc2)c1ccccc1)C)CC1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCC(C)C
InChI	1/C42H60N8O5/c1-25(2)20-21-35(51)50-22-12-19-34(50)41(54)49-36(26(3)4)42(55)47-33(24-43)40(53)46-32(23-28-13-9-10-14-28)39(52)44-27(5)38-45-31-18-11-17-30(37(31)48-38)29-15-7-6-8-16-29/h6-8,11,15-18,25-28,32-34,36H,9-10,12-14,19-24,43H2,1-5H3,(H,44,52)(H,45,48)(H,46,53)(H,47,55)(H,49,54)/p+1/fC42H61N8O5/h43-47,49H/q+1
InChI_3D	1S/C42H60N8O5/c1-25(2)20-21-35(51)50-22-12-19-34(50)41(54)49-36(26(3)4)42(55)47-33(24-43)40(53)46-32(23-28-13-9-10-14-28)39(52)44-27(5)38-45-31-18-11-17-30(37(31)48-38)29-15-7-6-8-16-29/h6-8,11,15-18,25-28,32-34,36H,9-10,12-14,19-24,43H2,1-5H3,(H,44,52)(H,45,48)(H,46,53)(H,47,55)(H,49,54)/p+1/t27-,32-,33-,34-,36-/m0/s1
AuxInfo	1/1/N:29,30,31,32,28,1,2,3,19,20,4,21,23,24,5,6,7,8,22,35,33,25,34,36,41,42,37,27,9,10,12,38,39,26,15,40,11,13,16,17,14,18,50,47,44,48,49,43,46,45,52,53,54,51,55/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d10;d8s11;;;;;;;;s19;;s21;s19;s20;s21;s14s22;s23s24;;;;;;s15;s27;s33;;s13s28;s16s34;s17s36;s18;s29s30s35;s31s32s40;s11d13;s12s13;s15s25s26;s14s40;s16s37;s17s38;s18s39;s36;d14;d15;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s44;s46;s47;s48;s49;s50;s50;s50;/rC:.8663,-4.5141,0;-.0009,-4.0161,0;1.7341,-4.0171,0;;-.0004,-3.0109,0;1.7346,-3.0119,0;0,-1.0058,0;.868,.5079,0;.8674,-2.5037,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;4.1514,7.1926,0;2.8336,8.6664,0;5.1517,.9965,0;6.6516,2.8626,0;6.1515,5.4607,0;1.5931,3.3974,0;.9217,2.6541,0;2.3392,5.3733,0;3.3407,5.3744,0;2.5082,2.9907,0;1.4242,1.7844,0;2.0316,6.3247,0;3.6514,6.3265,0;2.4017,1.9963,0;5.2858,-.5035,0;-.2661,9.2922,0;-.6358,10.6572,0;6.0174,7.6927,0;7.3834,7.3268,0;1.9663,9.1641,0;4.1517,1.9965,0;1.0989,9.6618,0;7.0176,4.2287,0;4.2858,-.5035,0;5.1517,1.9965,0;6.1516,3.7286,0;5.6514,6.3267,0;.2316,10.1595,0;6.5174,6.8267,0;2.6938,-1.3184,0;2.6938,.311,0;2.8383,6.9164,0;5.1514,7.1927,0;4.2857,.4965,0;6.1517,1.9966,0;5.6515,4.5946,0;7.8836,4.7287,0;3.6513,8.0586,0;3.6983,9.1687,0;6.0178,.4966,0;7.6516,2.8627,0;7.1515,5.4607,0;.866,-5.0141,0;-.4337,-4.2665,0;2.1666,-4.268,0;-.4337,.2487,0;-.434,-2.7619,0;2.1685,-2.7634,0;-.4327,-1.2564,0;.868,1.0079,0;1.1888,3.6916,0;1.8431,3.8304,0;.517,2.3603,0;.5874,3.026,0;2.3916,4.876,0;1.8501,5.2696,0;3.8297,5.2702,0;3.2886,4.8771,0;2.6628,3.4662,0;2.9971,2.8862,0;1.58,1.3093,0;.9677,1.5803,0;1.575,6.1211,0;1.7805,6.7571,0;4.1081,6.1229,0;2.455,1.4992,0;5.2858,-.0035,0;5.2858,-1.0035,0;5.7858,-.5035,0;.1676,9.0433,0;-.6998,9.541,0;-.515,8.8585,0;-.8846,10.2236,0;-.3869,11.0909,0;-1.0694,10.9061,0;5.5844,7.4427,0;6.4504,7.9427,0;5.7673,8.1257,0;7.6334,6.8938,0;7.1334,7.7598,0;7.8164,7.5768,0;1.7174,8.7305,0;2.2151,9.5978,0;4.1517,2.4965,0;4.1517,1.4965,0;1.3478,10.0955,0;.8501,9.2282,0;6.7675,4.6617,0;7.2676,3.7957,0;4.2858,-1.0035,0;5.1517,2.4965,0;5.7186,3.4786,0;5.2184,6.0766,0;.4804,10.5932,0;6.7674,6.3937,0;2.8483,.7865,0;5.4014,7.6257,0;3.8527,.7464,0;6.4017,1.5636,0;5.1515,4.5946,0;7.6335,5.1617,0;8.3166,4.9787,0;8.1336,4.2957,0;
Duplicates	CHEMBL5187149_p0_t1;CHEMBL5187149_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187149_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187149_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187149_p0_t1.sdf