CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187149_p7_t0 (2529047)

Formula C₄₂H₆₁N₈O₅

MW 757.99

InChIKey UPVNFSLCKUJQAW-AMNPMDHXNA-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 -81.80763

PM7_Total_Energy_ev -8945.50835

PM7_Electronic_Energy_ev -107535.68353

PM7_Dipole_Debye 11.94926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.432

PM7_LUMO_Energy_ev -2.388

PM7_COSMO_Area_square_ang 782.78

PM7_COSMO_Volue_cubic_ang 957.49

PM7_Electron_Affinity_ev 2.388

PM7_Ionization_Energy_ev 10.432

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -6.41

PM7_Electronigativity_ev 6.41

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 5.107918945798111

OPENEYE_Name [(2~{S})-3-[[(1~{S})-1-(cyclopentylmethyl)-2-oxo-2-[[(1~{S})-1-(7-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)c2cccc3c2[nH]c(n3)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)cccc2c1ccccc1)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/h43-44,46-49H/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:29,30,31,32,28,1,2,3,19,20,4,21,23,24,5,6,7,8,22,35,33,25,34,36,41,42,37,27,9,10,11,38,39,26,15,40,12,13,16,17,14,18,46,48,43,49,50,44,47,45,52,53,54,51,55/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;;;;;;;s19;;s21;s19;s20;s21;s14s22;s23s24;;;;;;s15;s27;s33;;s13s28;s16s34;s17s36;s18;s29s30s35;s31s32s40;s11d13;s12s13;s15s25s26;s36;s14s40;s16s37;s17s38;s18s39;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;s46;s47;s48;s49;s50;s46;/rC:.868,4.5241,0;1.7355,4.0266,0;.0005,4.0266,0;;1.7355,3.0214,0;.0005,3.0214,0;0,1.0058,0;.868,-.4979,0;.868,2.5137,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;8.2862,-6.2296,0;11.4288,-5.1096,0;3.4199,-.9978,0;4.92,-2.8637,0;6.7861,-4.3636,0;2.0191,-5.5564,0;2.7623,-6.2278,0;10.8465,-7.6345,0;9.9322,-7.2256,0;2.4257,-4.6413,0;3.6321,-5.7253,0;11.5148,-6.8908,0;10.0362,-6.2295,0;3.4201,-4.7478,0;5.2858,.5023,0;13.0506,-3.9393,0;13.2763,-2.5432,0;5.7862,-6.3637,0;6.7863,-7.3636,0;10.8436,-4.2987,0;3.42,-2.9978,0;11.6545,-3.7135,0;6.92,-2.8636,0;4.2858,.5023,0;3.4199,-1.9978,0;5.92,-2.8637,0;6.7861,-5.3636,0;12.4654,-3.1284,0;6.7862,-6.3636,0;2.6938,-.3126,0;2.6938,1.3168,0;11.0191,-6.0219,0;6.9199,-1.8636,0;7.7861,-5.3636,0;4.2859,-.4977,0;4.4199,-1.9977,0;5.92,-3.8637,0;7.7862,-7.0956,0;12.4236,-5.0083,0;2.5538,-.4978,0;4.42,-3.7298,0;7.6521,-3.8636,0;.868,5.0241,0;2.1682,4.2772,0;-.4321,4.2772,0;-.4327,-.2506,0;2.1692,2.7727,0;-.4332,2.7727,0;-.4337,1.2545,0;.8677,-.9979,0;1.7248,-5.9607,0;1.5861,-5.3064,0;3.0561,-6.6324,0;2.3904,-6.562,0;10.5961,-8.0673,0;11.251,-7.9284,0;9.4432,-7.1216,0;9.7773,-7.701,0;1.9502,-4.4867,0;2.5302,-4.1523,0;4.1071,-5.5695,0;3.8362,-6.1818,0;11.849,-7.2627,0;11.9203,-6.5981,0;9.9842,-5.7322,0;3.9172,-4.6945,0;5.2858,.0023,0;5.2858,1.0023,0;5.7858,.5023,0;13.456,-3.6467,0;12.6451,-4.2319,0;13.3432,-4.3447,0;13.5689,-2.9486,0;12.9837,-2.1377,0;13.6817,-2.2506,0;5.7862,-5.8637,0;5.7862,-6.8637,0;5.2862,-6.3637,0;6.2863,-7.3637,0;7.2863,-7.3636,0;6.7863,-7.8636,0;10.551,-3.8933,0;10.4381,-4.5913,0;2.92,-2.9978,0;3.92,-2.9978,0;11.9471,-4.119,0;11.3619,-3.3081,0;7.42,-2.8636,0;6.92,-3.3636,0;4.2858,1.0023,0;2.9199,-1.9978,0;5.9199,-2.3637,0;6.2861,-5.3637,0;12.1728,-2.7229,0;7.2862,-6.3636,0;2.8483,1.7923,0;7.4199,-1.8636,0;6.4199,-1.8636,0;8.0361,-4.9305,0;4.7189,-.7477,0;4.6699,-1.5647,0;5.487,-4.1137,0;6.9199,-1.3636,0;

Duplicates CHEMBL5187149_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187149_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187149_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187149_p7_t0.sdf

Formula	C₄₂H₆₁N₈O₅
MW	757.99
InChIKey	UPVNFSLCKUJQAW-AMNPMDHXNA-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	-81.80763
PM7_Total_Energy_ev	-8945.50835
PM7_Electronic_Energy_ev	-107535.68353
PM7_Dipole_Debye	11.94926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.432
PM7_LUMO_Energy_ev	-2.388
PM7_COSMO_Area_square_ang	782.78
PM7_COSMO_Volue_cubic_ang	957.49
PM7_Electron_Affinity_ev	2.388
PM7_Ionization_Energy_ev	10.432
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-6.41
PM7_Electronigativity_ev	6.41
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	5.107918945798111
OPENEYE_Name	[(2~{S})-3-[[(1~{S})-1-(cyclopentylmethyl)-2-oxo-2-[[(1~{S})-1-(7-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)c2cccc3c2[nH]c(n3)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)cccc2c1ccccc1)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/h43-44,46-49H/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:29,30,31,32,28,1,2,3,19,20,4,21,23,24,5,6,7,8,22,35,33,25,34,36,41,42,37,27,9,10,11,38,39,26,15,40,12,13,16,17,14,18,46,48,43,49,50,44,47,45,52,53,54,51,55/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;;;;;;;s19;;s21;s19;s20;s21;s14s22;s23s24;;;;;;s15;s27;s33;;s13s28;s16s34;s17s36;s18;s29s30s35;s31s32s40;s11d13;s12s13;s15s25s26;s36;s14s40;s16s37;s17s38;s18s39;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;s46;s47;s48;s49;s50;s46;/rC:.868,4.5241,0;1.7355,4.0266,0;.0005,4.0266,0;;1.7355,3.0214,0;.0005,3.0214,0;0,1.0058,0;.868,-.4979,0;.868,2.5137,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;8.2862,-6.2296,0;11.4288,-5.1096,0;3.4199,-.9978,0;4.92,-2.8637,0;6.7861,-4.3636,0;2.0191,-5.5564,0;2.7623,-6.2278,0;10.8465,-7.6345,0;9.9322,-7.2256,0;2.4257,-4.6413,0;3.6321,-5.7253,0;11.5148,-6.8908,0;10.0362,-6.2295,0;3.4201,-4.7478,0;5.2858,.5023,0;13.0506,-3.9393,0;13.2763,-2.5432,0;5.7862,-6.3637,0;6.7863,-7.3636,0;10.8436,-4.2987,0;3.42,-2.9978,0;11.6545,-3.7135,0;6.92,-2.8636,0;4.2858,.5023,0;3.4199,-1.9978,0;5.92,-2.8637,0;6.7861,-5.3636,0;12.4654,-3.1284,0;6.7862,-6.3636,0;2.6938,-.3126,0;2.6938,1.3168,0;11.0191,-6.0219,0;6.9199,-1.8636,0;7.7861,-5.3636,0;4.2859,-.4977,0;4.4199,-1.9977,0;5.92,-3.8637,0;7.7862,-7.0956,0;12.4236,-5.0083,0;2.5538,-.4978,0;4.42,-3.7298,0;7.6521,-3.8636,0;.868,5.0241,0;2.1682,4.2772,0;-.4321,4.2772,0;-.4327,-.2506,0;2.1692,2.7727,0;-.4332,2.7727,0;-.4337,1.2545,0;.8677,-.9979,0;1.7248,-5.9607,0;1.5861,-5.3064,0;3.0561,-6.6324,0;2.3904,-6.562,0;10.5961,-8.0673,0;11.251,-7.9284,0;9.4432,-7.1216,0;9.7773,-7.701,0;1.9502,-4.4867,0;2.5302,-4.1523,0;4.1071,-5.5695,0;3.8362,-6.1818,0;11.849,-7.2627,0;11.9203,-6.5981,0;9.9842,-5.7322,0;3.9172,-4.6945,0;5.2858,.0023,0;5.2858,1.0023,0;5.7858,.5023,0;13.456,-3.6467,0;12.6451,-4.2319,0;13.3432,-4.3447,0;13.5689,-2.9486,0;12.9837,-2.1377,0;13.6817,-2.2506,0;5.7862,-5.8637,0;5.7862,-6.8637,0;5.2862,-6.3637,0;6.2863,-7.3637,0;7.2863,-7.3636,0;6.7863,-7.8636,0;10.551,-3.8933,0;10.4381,-4.5913,0;2.92,-2.9978,0;3.92,-2.9978,0;11.9471,-4.119,0;11.3619,-3.3081,0;7.42,-2.8636,0;6.92,-3.3636,0;4.2858,1.0023,0;2.9199,-1.9978,0;5.9199,-2.3637,0;6.2861,-5.3637,0;12.1728,-2.7229,0;7.2862,-6.3636,0;2.8483,1.7923,0;7.4199,-1.8636,0;6.4199,-1.8636,0;8.0361,-4.9305,0;4.7189,-.7477,0;4.6699,-1.5647,0;5.487,-4.1137,0;6.9199,-1.3636,0;
Duplicates	CHEMBL5187149_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187149_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187149_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187149_p7_t0.sdf