CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198951_p7_t0 (2541905)

Formula C₄₃H₆₃N₈O₅

MW 772.02

InChIKey IUJXGKCRDZTFSX-ZGFDDJEDNA-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 -84.39962

PM7_Total_Energy_ev -9095.31808

PM7_Electronic_Energy_ev -111482.44095

PM7_Dipole_Debye 12.08252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.423

PM7_LUMO_Energy_ev -2.496

PM7_COSMO_Area_square_ang 799.78

PM7_COSMO_Volue_cubic_ang 985.56

PM7_Electron_Affinity_ev 2.496

PM7_Ionization_Energy_ev 10.423

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -6.4595

PM7_Electronigativity_ev 6.4595

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 5.263673552415794

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]-methyl-ammonium

SMILES c1ccc(cc1)c2cccc3c2[nH]c(n3)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)cccc2c1ccccc1)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/h44-45,47-50H/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:29,30,31,32,28,33,1,2,3,19,20,4,21,23,24,5,6,7,8,22,36,34,25,35,37,42,43,38,27,9,10,11,39,40,26,15,41,12,13,16,17,14,18,51,48,44,49,50,45,47,46,53,54,55,52,56/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;d8;d10s11;;;;;;;;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:.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;9.0362,-6.2295,0;12.1788,-5.1096,0;4.1699,-.9977,0;5.67,-2.8637,0;7.5361,-4.3636,0;2.7691,-5.5564,0;3.5123,-6.2278,0;11.5965,-7.6345,0;10.6822,-7.2256,0;3.1757,-4.6413,0;4.3821,-5.7253,0;12.2648,-6.8907,0;10.7862,-6.2294,0;4.1701,-4.7477,0;6.0358,.5024,0;15.062,-3.8107,0;16.1582,-4.7042,0;6.5362,-6.3636,0;7.5363,-7.3636,0;9.67,-2.8635,0;13.1736,-5.0083,0;4.17,-2.9977,0;14.1685,-4.9069,0;7.67,-2.8636,0;5.0358,.5023,0;4.1699,-1.9977,0;6.67,-2.8636,0;7.5361,-5.3636,0;15.1633,-4.8056,0;7.5362,-6.3636,0;2.6938,-.3126,0;2.6938,1.3168,0;11.7691,-6.0218,0;8.5361,-5.3635,0;5.0359,-.4977,0;5.1699,-1.9977,0;6.67,-3.8636,0;8.67,-2.8635,0;8.5362,-7.0956,0;11.5936,-4.2987,0;3.3038,-.4978,0;5.17,-3.7297,0;8.4021,-3.8635,0;.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;2.4748,-5.9606,0;2.3361,-5.3063,0;3.8061,-6.6324,0;3.1404,-6.562,0;11.3461,-8.0673,0;12.001,-7.9283,0;10.1932,-7.1216,0;10.5273,-7.701,0;2.7002,-4.4867,0;3.2802,-4.1523,0;4.8571,-5.5694,0;4.5862,-6.1817,0;12.599,-7.2627,0;12.6703,-6.5981,0;10.7342,-5.7321,0;4.6672,-4.6944,0;6.0358,.0024,0;6.0358,1.0024,0;6.5358,.5024,0;14.5646,-3.8614,0;15.5594,-3.7601,0;15.0113,-3.3133,0;16.2088,-5.2017,0;16.1075,-4.2068,0;16.6556,-4.6536,0;6.5362,-5.8636,0;6.5362,-6.8636,0;6.0362,-6.3637,0;7.0363,-7.3636,0;8.0363,-7.3636,0;7.5363,-7.8636,0;9.67,-3.3635,0;9.6699,-2.3635,0;10.17,-2.8634,0;13.2243,-5.5057,0;13.1229,-4.5108,0;3.67,-2.9978,0;4.67,-2.9977,0;14.1178,-4.4095,0;14.2191,-5.4043,0;7.67,-3.3636,0;7.6699,-2.3636,0;5.0358,1.0023,0;3.6699,-1.9978,0;6.6699,-2.3636,0;7.0361,-5.3636,0;15.214,-5.303,0;8.0362,-6.3636,0;2.8483,1.7923,0;8.7861,-4.9305,0;5.4689,-.7477,0;5.4199,-1.5647,0;6.237,-4.1137,0;8.6699,-2.3635,0;8.67,-3.3635,0;

Duplicates CHEMBL5198951_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198951_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198951_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198951_p7_t0.sdf

Formula	C₄₃H₆₃N₈O₅
MW	772.02
InChIKey	IUJXGKCRDZTFSX-ZGFDDJEDNA-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	-84.39962
PM7_Total_Energy_ev	-9095.31808
PM7_Electronic_Energy_ev	-111482.44095
PM7_Dipole_Debye	12.08252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.423
PM7_LUMO_Energy_ev	-2.496
PM7_COSMO_Area_square_ang	799.78
PM7_COSMO_Volue_cubic_ang	985.56
PM7_Electron_Affinity_ev	2.496
PM7_Ionization_Energy_ev	10.423
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-6.4595
PM7_Electronigativity_ev	6.4595
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	5.263673552415794
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]-methyl-ammonium
SMILES	c1ccc(cc1)c2cccc3c2[nH]c(n3)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)cccc2c1ccccc1)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/h44-45,47-50H/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:29,30,31,32,28,33,1,2,3,19,20,4,21,23,24,5,6,7,8,22,36,34,25,35,37,42,43,38,27,9,10,11,39,40,26,15,41,12,13,16,17,14,18,51,48,44,49,50,45,47,46,53,54,55,52,56/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;d8;d10s11;;;;;;;;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:.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;9.0362,-6.2295,0;12.1788,-5.1096,0;4.1699,-.9977,0;5.67,-2.8637,0;7.5361,-4.3636,0;2.7691,-5.5564,0;3.5123,-6.2278,0;11.5965,-7.6345,0;10.6822,-7.2256,0;3.1757,-4.6413,0;4.3821,-5.7253,0;12.2648,-6.8907,0;10.7862,-6.2294,0;4.1701,-4.7477,0;6.0358,.5024,0;15.062,-3.8107,0;16.1582,-4.7042,0;6.5362,-6.3636,0;7.5363,-7.3636,0;9.67,-2.8635,0;13.1736,-5.0083,0;4.17,-2.9977,0;14.1685,-4.9069,0;7.67,-2.8636,0;5.0358,.5023,0;4.1699,-1.9977,0;6.67,-2.8636,0;7.5361,-5.3636,0;15.1633,-4.8056,0;7.5362,-6.3636,0;2.6938,-.3126,0;2.6938,1.3168,0;11.7691,-6.0218,0;8.5361,-5.3635,0;5.0359,-.4977,0;5.1699,-1.9977,0;6.67,-3.8636,0;8.67,-2.8635,0;8.5362,-7.0956,0;11.5936,-4.2987,0;3.3038,-.4978,0;5.17,-3.7297,0;8.4021,-3.8635,0;.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;2.4748,-5.9606,0;2.3361,-5.3063,0;3.8061,-6.6324,0;3.1404,-6.562,0;11.3461,-8.0673,0;12.001,-7.9283,0;10.1932,-7.1216,0;10.5273,-7.701,0;2.7002,-4.4867,0;3.2802,-4.1523,0;4.8571,-5.5694,0;4.5862,-6.1817,0;12.599,-7.2627,0;12.6703,-6.5981,0;10.7342,-5.7321,0;4.6672,-4.6944,0;6.0358,.0024,0;6.0358,1.0024,0;6.5358,.5024,0;14.5646,-3.8614,0;15.5594,-3.7601,0;15.0113,-3.3133,0;16.2088,-5.2017,0;16.1075,-4.2068,0;16.6556,-4.6536,0;6.5362,-5.8636,0;6.5362,-6.8636,0;6.0362,-6.3637,0;7.0363,-7.3636,0;8.0363,-7.3636,0;7.5363,-7.8636,0;9.67,-3.3635,0;9.6699,-2.3635,0;10.17,-2.8634,0;13.2243,-5.5057,0;13.1229,-4.5108,0;3.67,-2.9978,0;4.67,-2.9977,0;14.1178,-4.4095,0;14.2191,-5.4043,0;7.67,-3.3636,0;7.6699,-2.3636,0;5.0358,1.0023,0;3.6699,-1.9978,0;6.6699,-2.3636,0;7.0361,-5.3636,0;15.214,-5.303,0;8.0362,-6.3636,0;2.8483,1.7923,0;8.7861,-4.9305,0;5.4689,-.7477,0;5.4199,-1.5647,0;6.237,-4.1137,0;8.6699,-2.3635,0;8.67,-3.3635,0;
Duplicates	CHEMBL5198951_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198951_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198951_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198951_p7_t0.sdf