CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198951_p0_t1 (2541904)

Formula C₄₃H₆₃N₈O₅

MW 772.02

InChIKey IUJXGKCRDZTFSX-MIBMPEPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 119

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 123

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 5.65

logP 5.2197

PSA 182

MR 224.748

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.80045

PM7_Total_Energy_ev -9095.35515

PM7_Electronic_Energy_ev -115922.13061

PM7_Dipole_Debye 8.43107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.51

PM7_LUMO_Energy_ev -2.337

PM7_COSMO_Area_square_ang 760.53

PM7_COSMO_Volue_cubic_ang 995.23

PM7_Electron_Affinity_ev 2.337

PM7_Ionization_Energy_ev 10.51

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -6.4235

PM7_Electronigativity_ev 6.4235

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 5.048495319955952

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]-methyl-ammonium

SMILES c1ccc(cc1)c2cccc3c2nc([nH]3)C(C)NC(=O)C(CC4CCCC4)NC(=O)C(C[NH2+]C)NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)CCC(C)C

Canonical_SMILES C[NH2+]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/C43H62N8O5/c1-26(2)21-22-36(52)51-23-13-20-35(51)42(55)50-37(27(3)4)43(56)48-34(25-44-6)41(54)47-33(24-29-14-10-11-15-29)40(53)45-28(5)39-46-32-19-12-18-31(38(32)49-39)30-16-8-7-9-17-30/h7-9,12,16-19,26-29,33-35,37,44H,10-11,13-15,20-25H2,1-6H3,(H,45,53)(H,46,49)(H,47,54)(H,48,56)(H,50,55)/p+1/fC43H63N8O5/h44-48,50H/q+1

InChI_3D 1S/C43H62N8O5/c1-26(2)21-22-36(52)51-23-13-20-35(51)42(55)50-37(27(3)4)43(56)48-34(25-44-6)41(54)47-33(24-29-14-10-11-15-29)40(53)45-28(5)39-46-32-19-12-18-31(38(32)49-39)30-16-8-7-9-17-30/h7-9,12,16-19,26-29,33-35,37,44H,10-11,13-15,20-25H2,1-6H3,(H,45,53)(H,46,49)(H,47,54)(H,48,56)(H,50,55)/p+1/t28-,33-,34-,35-,37-/m0/s1

AuxInfo 1/1/N:29,30,31,32,28,33,1,2,3,19,20,4,21,23,24,5,6,7,8,22,36,34,25,35,37,42,43,38,27,9,10,12,39,40,26,15,41,11,13,16,17,14,18,51,48,45,49,50,44,47,46,53,54,55,52,56/E:(1,2)(3,4)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d10;d8s11;;;;;;;;s19;;s21;s19;s20;s21;s14s22;s23s24;;;;;;;s15;s27;s34;;s13s28;s16s35;s17s37;s18;s29s30s36;s31s32s41;s11d13;s12s13;s15s25s26;s14s41;s16s38;s17s39;s18s40;s33s37;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s45;s47;s48;s49;s50;s51;s51;/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;10.9997,3.3629,0;13.1658,1.8508,0;5.9017,.9966,0;7.4016,2.8627,0;8.6336,3.7288,0;2.3431,3.3974,0;1.6717,2.6541,0;10.6881,1.0926,0;10.585,2.0888,0;3.2582,2.9907,0;2.1742,1.7844,0;11.6663,.8857,0;11.4997,2.4969,0;3.1517,1.9964,0;6.0358,-.5034,0;15.7323,.0033,0;15.5066,-1.3928,0;9.8656,5.5949,0;8.4995,5.9608,0;5.4014,6.3266,0;13.751,1.0399,0;4.9017,1.9965,0;14.3362,.229,0;6.4015,4.5947,0;5.0358,-.5035,0;5.9017,1.9966,0;6.9016,3.7287,0;9.4996,4.2288,0;14.9214,-.5819,0;8.9996,5.0948,0;2.6938,-1.3184,0;2.6938,.311,0;12.171,1.7495,0;9.9997,3.3628,0;5.0357,.4965,0;6.9017,1.9966,0;7.7676,4.2287,0;5.9015,5.4607,0;11.4996,4.2289,0;13.5755,2.763,0;6.7678,.4966,0;8.4016,2.8627,0;8.6337,2.7288,0;.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;1.9388,3.6916,0;2.5931,3.8304,0;1.267,2.3604,0;1.3374,3.026,0;10.1881,1.093,0;10.6358,.5954,0;10.4306,2.5644,0;10.0959,1.9853,0;3.4128,3.4662,0;3.7471,2.8862,0;2.33,1.3093,0;1.7177,1.5803,0;11.5113,.4103,0;12.1225,.6809,0;11.9044,2.7905,0;3.205,1.4992,0;6.0358,-.0034,0;6.0358,-1.0034,0;6.5358,-.5034,0;16.0249,-.4022,0;15.4397,.4087,0;16.1377,.2959,0;15.1011,-1.6854,0;15.912,-1.1002,0;15.7992,-1.7983,0;10.1156,5.1619,0;9.6155,6.0279,0;10.2986,5.8449,0;8.9325,6.2108,0;8.0665,5.7108,0;8.2495,6.3938,0;5.8344,6.5767,0;4.9684,6.0766,0;5.1514,6.7596,0;14.1565,1.3325,0;13.3456,.7473,0;4.9017,2.4965,0;4.9017,1.4965,0;13.9307,-.0636,0;14.7416,.5216,0;6.8345,4.8447,0;5.9685,4.3446,0;5.0358,-1.0035,0;5.9017,2.4966,0;6.4686,3.4786,0;9.9326,4.4788,0;14.5159,-.8745,0;8.5666,4.8448,0;2.8483,.7865,0;9.7497,2.9298,0;4.6027,.7465,0;7.1517,1.5636,0;7.7675,4.7287,0;6.3345,5.7107,0;5.4685,5.2106,0;

Duplicates CHEMBL5198951_p0_t1;CHEMBL5198951_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198951_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198951_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198951_p0_t1.sdf

Formula	C₄₃H₆₃N₈O₅
MW	772.02
InChIKey	IUJXGKCRDZTFSX-MIBMPEPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	119
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	123
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	5.65
logP	5.2197
PSA	182
MR	224.748
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.80045
PM7_Total_Energy_ev	-9095.35515
PM7_Electronic_Energy_ev	-115922.13061
PM7_Dipole_Debye	8.43107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.51
PM7_LUMO_Energy_ev	-2.337
PM7_COSMO_Area_square_ang	760.53
PM7_COSMO_Volue_cubic_ang	995.23
PM7_Electron_Affinity_ev	2.337
PM7_Ionization_Energy_ev	10.51
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-6.4235
PM7_Electronigativity_ev	6.4235
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	5.048495319955952
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]-methyl-ammonium
SMILES	c1ccc(cc1)c2cccc3c2nc([nH]3)C(C)NC(=O)C(CC4CCCC4)NC(=O)C(C[NH2+]C)NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)CCC(C)C
Canonical_SMILES	C[NH2+]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/C43H62N8O5/c1-26(2)21-22-36(52)51-23-13-20-35(51)42(55)50-37(27(3)4)43(56)48-34(25-44-6)41(54)47-33(24-29-14-10-11-15-29)40(53)45-28(5)39-46-32-19-12-18-31(38(32)49-39)30-16-8-7-9-17-30/h7-9,12,16-19,26-29,33-35,37,44H,10-11,13-15,20-25H2,1-6H3,(H,45,53)(H,46,49)(H,47,54)(H,48,56)(H,50,55)/p+1/fC43H63N8O5/h44-48,50H/q+1
InChI_3D	1S/C43H62N8O5/c1-26(2)21-22-36(52)51-23-13-20-35(51)42(55)50-37(27(3)4)43(56)48-34(25-44-6)41(54)47-33(24-29-14-10-11-15-29)40(53)45-28(5)39-46-32-19-12-18-31(38(32)49-39)30-16-8-7-9-17-30/h7-9,12,16-19,26-29,33-35,37,44H,10-11,13-15,20-25H2,1-6H3,(H,45,53)(H,46,49)(H,47,54)(H,48,56)(H,50,55)/p+1/t28-,33-,34-,35-,37-/m0/s1
AuxInfo	1/1/N:29,30,31,32,28,33,1,2,3,19,20,4,21,23,24,5,6,7,8,22,36,34,25,35,37,42,43,38,27,9,10,12,39,40,26,15,41,11,13,16,17,14,18,51,48,45,49,50,44,47,46,53,54,55,52,56/E:(1,2)(3,4)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d10;d8s11;;;;;;;;s19;;s21;s19;s20;s21;s14s22;s23s24;;;;;;;s15;s27;s34;;s13s28;s16s35;s17s37;s18;s29s30s36;s31s32s41;s11d13;s12s13;s15s25s26;s14s41;s16s38;s17s39;s18s40;s33s37;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s45;s47;s48;s49;s50;s51;s51;/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;10.9997,3.3629,0;13.1658,1.8508,0;5.9017,.9966,0;7.4016,2.8627,0;8.6336,3.7288,0;2.3431,3.3974,0;1.6717,2.6541,0;10.6881,1.0926,0;10.585,2.0888,0;3.2582,2.9907,0;2.1742,1.7844,0;11.6663,.8857,0;11.4997,2.4969,0;3.1517,1.9964,0;6.0358,-.5034,0;15.7323,.0033,0;15.5066,-1.3928,0;9.8656,5.5949,0;8.4995,5.9608,0;5.4014,6.3266,0;13.751,1.0399,0;4.9017,1.9965,0;14.3362,.229,0;6.4015,4.5947,0;5.0358,-.5035,0;5.9017,1.9966,0;6.9016,3.7287,0;9.4996,4.2288,0;14.9214,-.5819,0;8.9996,5.0948,0;2.6938,-1.3184,0;2.6938,.311,0;12.171,1.7495,0;9.9997,3.3628,0;5.0357,.4965,0;6.9017,1.9966,0;7.7676,4.2287,0;5.9015,5.4607,0;11.4996,4.2289,0;13.5755,2.763,0;6.7678,.4966,0;8.4016,2.8627,0;8.6337,2.7288,0;.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;1.9388,3.6916,0;2.5931,3.8304,0;1.267,2.3604,0;1.3374,3.026,0;10.1881,1.093,0;10.6358,.5954,0;10.4306,2.5644,0;10.0959,1.9853,0;3.4128,3.4662,0;3.7471,2.8862,0;2.33,1.3093,0;1.7177,1.5803,0;11.5113,.4103,0;12.1225,.6809,0;11.9044,2.7905,0;3.205,1.4992,0;6.0358,-.0034,0;6.0358,-1.0034,0;6.5358,-.5034,0;16.0249,-.4022,0;15.4397,.4087,0;16.1377,.2959,0;15.1011,-1.6854,0;15.912,-1.1002,0;15.7992,-1.7983,0;10.1156,5.1619,0;9.6155,6.0279,0;10.2986,5.8449,0;8.9325,6.2108,0;8.0665,5.7108,0;8.2495,6.3938,0;5.8344,6.5767,0;4.9684,6.0766,0;5.1514,6.7596,0;14.1565,1.3325,0;13.3456,.7473,0;4.9017,2.4965,0;4.9017,1.4965,0;13.9307,-.0636,0;14.7416,.5216,0;6.8345,4.8447,0;5.9685,4.3446,0;5.0358,-1.0035,0;5.9017,2.4966,0;6.4686,3.4786,0;9.9326,4.4788,0;14.5159,-.8745,0;8.5666,4.8448,0;2.8483,.7865,0;9.7497,2.9298,0;4.6027,.7465,0;7.1517,1.5636,0;7.7675,4.7287,0;6.3345,5.7107,0;5.4685,5.2106,0;
Duplicates	CHEMBL5198951_p0_t1;CHEMBL5198951_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198951_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198951_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198951_p0_t1.sdf