CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101345 (1425)

Formula C₂₉H₅₁N₅O₇

MW 581.75

InChIKey LUKMJPKFSKVLHM-UIDBSOETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 92

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.12

logP 3.0725

PSA 174.01

MR 159.933

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.75097

PM7_Total_Energy_ev -7253.02773

PM7_Electronic_Energy_ev -82257.34843

PM7_Dipole_Debye 7.44956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev 0.689

PM7_COSMO_Area_square_ang 558.61

PM7_COSMO_Volue_cubic_ang 771.71

PM7_Electron_Affinity_ev -0.689

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 10.282

PM7_Global_Hardness_ev 5.141

PM7_Global_Softness_ev 0.19451468585878234

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -1.28525

PM7_Electrophilicity_ev 1.9276701030927834

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoic acid

SMILES C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)C)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N1CCCC1

Canonical_SMILES CCC(C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)C)CC(=O)N1CCCC1)CC

InChI 1/C29H51N5O7/c1-9-19(10-2)25(37)33-23(29(6,7)8)27(39)31-20(16-22(35)34-13-11-12-14-34)26(38)30-18(5)24(36)32-21(28(40)41)15-17(3)4/h17-21,23H,9-16H2,1-8H3,(H,30,38)(H,31,39)(H,32,36)(H,33,37)(H,40,41)/f/h30-33,40H

InChI_3D 1S/C29H51N5O7/c1-9-19(10-2)25(37)33-23(29(6,7)8)27(39)31-20(16-22(35)34-13-11-12-14-34)26(38)30-18(5)24(36)32-21(28(40)41)15-17(3)4/h17-21,23H,9-16H2,1-8H3,(H,30,38)(H,31,39)(H,32,36)(H,33,37)(H,40,41)/t18-,20-,21-,23+/m0/s1

AuxInfo 1/1/N:11,12,14,15,13,16,17,18,20,21,7,8,9,10,22,19,28,26,23,24,27,1,25,5,2,3,4,6,29,33,32,34,31,30,35,39,36,37,38,40,41/E:(1,2)(3,4)(6,7,8)(9,10)(11,12)(13,14)(40,41)/F:11,12,14,15,13,16,17,18,20,21,7,8,9,10,22,19,28,26,23,24,27,1,25,5,2,3,4,6,29,33,32,34,31,30,35,39,36,37,38,41,40/E:(1,2)(3,4)(6,7,8)(9,10)(11,12)(13,14)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;;;;;;;s1;s11;s12;;s2s20s21;s3s19;s4;s5s13;s6s22;s14s15s22;s16s17s18s25;s1s9s10;s2s25;s4s24;s3s26;s5s27;d1;d2;d3;d4;d5;d6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s31;s32;s33;s34;s41;/rC:.4993,2.5426,0;2.4951,5.2777,0;-2.1011,4.0386,0;.2644,4.4083,0;-3.8362,6.036,0;-4.2058,8.4014,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.0955,3.7817,0;4.3592,6.5126,0;-3.4681,4.6705,0;-6.5687,6.2997,0;-6.2005,4.9343,0;1.7604,7.0086,0;.3949,6.6405,0;2.1285,5.6432,0;-.3675,3.0413,0;4.2287,4.2804,0;3.8606,5.6458,0;-5.2032,6.6679,0;3.3619,4.779,0;-1.2343,3.54,0;.763,5.2751,0;-2.9694,5.5373,0;-4.7045,7.5346,0;-5.7019,5.8011,0;1.2617,6.1418,0;.5008,1.5426,0;1.6298,4.7764,0;-.7356,4.4067,0;-2.1026,5.0386,0;-3.8377,7.036,0;1.3645,3.0439,0;2.4936,6.2777,0;-2.9664,3.5373,0;.7657,3.543,0;-4.7015,5.5347,0;-4.7072,9.2667,0;-3.2058,8.403,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;5.3448,4.2151,0;4.8461,3.3483,0;5.5289,3.5323,0;4.7926,6.2633,0;3.9258,6.7619,0;4.6086,6.946,0;-3.9015,4.9198,0;-3.0347,4.4212,0;-3.7174,4.2371,0;-6.3193,6.7331,0;-6.818,5.8664,0;-7.0021,6.5491,0;-5.7672,4.6849,0;-6.6339,5.1836,0;-6.4499,4.5009,0;2.1938,6.7593,0;1.327,7.258,0;2.0097,7.442,0;.1456,6.2071,0;.6443,7.0739,0;-.0385,6.8899,0;2.3778,6.0766,0;1.8792,5.2098,0;2.5619,5.3938,0;-.1182,3.4747,0;-.6169,2.6079,0;3.9793,3.847,0;4.478,4.7137,0;3.4272,5.8952,0;4.294,5.3965,0;-5.6366,6.9172,0;-4.7698,6.4185,0;3.1125,4.3456,0;-1.4836,3.1066,0;.3296,5.5244,0;-2.7201,5.9707,0;-5.1379,7.784,0;-5.2685,5.5517,0;1.6306,4.2764,0;-.9863,4.8394,0;-1.67,5.2893,0;-3.4051,7.2866,0;-2.9565,8.8364,0;

Duplicates CHEMBL101345

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101345.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101345.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101345.sdf

Formula	C₂₉H₅₁N₅O₇
MW	581.75
InChIKey	LUKMJPKFSKVLHM-UIDBSOETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	92
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.12
logP	3.0725
PSA	174.01
MR	159.933
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.75097
PM7_Total_Energy_ev	-7253.02773
PM7_Electronic_Energy_ev	-82257.34843
PM7_Dipole_Debye	7.44956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	0.689
PM7_COSMO_Area_square_ang	558.61
PM7_COSMO_Volue_cubic_ang	771.71
PM7_Electron_Affinity_ev	-0.689
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	10.282
PM7_Global_Hardness_ev	5.141
PM7_Global_Softness_ev	0.19451468585878234
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-1.28525
PM7_Electrophilicity_ev	1.9276701030927834
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)C)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N1CCCC1
Canonical_SMILES	CCC(C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)C)CC(=O)N1CCCC1)CC
InChI	1/C29H51N5O7/c1-9-19(10-2)25(37)33-23(29(6,7)8)27(39)31-20(16-22(35)34-13-11-12-14-34)26(38)30-18(5)24(36)32-21(28(40)41)15-17(3)4/h17-21,23H,9-16H2,1-8H3,(H,30,38)(H,31,39)(H,32,36)(H,33,37)(H,40,41)/f/h30-33,40H
InChI_3D	1S/C29H51N5O7/c1-9-19(10-2)25(37)33-23(29(6,7)8)27(39)31-20(16-22(35)34-13-11-12-14-34)26(38)30-18(5)24(36)32-21(28(40)41)15-17(3)4/h17-21,23H,9-16H2,1-8H3,(H,30,38)(H,31,39)(H,32,36)(H,33,37)(H,40,41)/t18-,20-,21-,23+/m0/s1
AuxInfo	1/1/N:11,12,14,15,13,16,17,18,20,21,7,8,9,10,22,19,28,26,23,24,27,1,25,5,2,3,4,6,29,33,32,34,31,30,35,39,36,37,38,40,41/E:(1,2)(3,4)(6,7,8)(9,10)(11,12)(13,14)(40,41)/F:11,12,14,15,13,16,17,18,20,21,7,8,9,10,22,19,28,26,23,24,27,1,25,5,2,3,4,6,29,33,32,34,31,30,35,39,36,37,38,41,40/E:(1,2)(3,4)(6,7,8)(9,10)(11,12)(13,14)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;;;;;;;s1;s11;s12;;s2s20s21;s3s19;s4;s5s13;s6s22;s14s15s22;s16s17s18s25;s1s9s10;s2s25;s4s24;s3s26;s5s27;d1;d2;d3;d4;d5;d6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s31;s32;s33;s34;s41;/rC:.4993,2.5426,0;2.4951,5.2777,0;-2.1011,4.0386,0;.2644,4.4083,0;-3.8362,6.036,0;-4.2058,8.4014,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.0955,3.7817,0;4.3592,6.5126,0;-3.4681,4.6705,0;-6.5687,6.2997,0;-6.2005,4.9343,0;1.7604,7.0086,0;.3949,6.6405,0;2.1285,5.6432,0;-.3675,3.0413,0;4.2287,4.2804,0;3.8606,5.6458,0;-5.2032,6.6679,0;3.3619,4.779,0;-1.2343,3.54,0;.763,5.2751,0;-2.9694,5.5373,0;-4.7045,7.5346,0;-5.7019,5.8011,0;1.2617,6.1418,0;.5008,1.5426,0;1.6298,4.7764,0;-.7356,4.4067,0;-2.1026,5.0386,0;-3.8377,7.036,0;1.3645,3.0439,0;2.4936,6.2777,0;-2.9664,3.5373,0;.7657,3.543,0;-4.7015,5.5347,0;-4.7072,9.2667,0;-3.2058,8.403,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;5.3448,4.2151,0;4.8461,3.3483,0;5.5289,3.5323,0;4.7926,6.2633,0;3.9258,6.7619,0;4.6086,6.946,0;-3.9015,4.9198,0;-3.0347,4.4212,0;-3.7174,4.2371,0;-6.3193,6.7331,0;-6.818,5.8664,0;-7.0021,6.5491,0;-5.7672,4.6849,0;-6.6339,5.1836,0;-6.4499,4.5009,0;2.1938,6.7593,0;1.327,7.258,0;2.0097,7.442,0;.1456,6.2071,0;.6443,7.0739,0;-.0385,6.8899,0;2.3778,6.0766,0;1.8792,5.2098,0;2.5619,5.3938,0;-.1182,3.4747,0;-.6169,2.6079,0;3.9793,3.847,0;4.478,4.7137,0;3.4272,5.8952,0;4.294,5.3965,0;-5.6366,6.9172,0;-4.7698,6.4185,0;3.1125,4.3456,0;-1.4836,3.1066,0;.3296,5.5244,0;-2.7201,5.9707,0;-5.1379,7.784,0;-5.2685,5.5517,0;1.6306,4.2764,0;-.9863,4.8394,0;-1.67,5.2893,0;-3.4051,7.2866,0;-2.9565,8.8364,0;
Duplicates	CHEMBL101345
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101345.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101345.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101345.sdf