CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05832_p0 (5580)

Formula C₃₆H₅₄N₆O₅

MW 650.86

InChIKey TUSUWHFYKZZRIG-JEAFSCPQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 102

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.77

logP 4.8873

PSA 171.52

MR 184.172

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.10089

PM7_Total_Energy_ev -7747.28476

PM7_Electronic_Energy_ev -96874.60782

PM7_Dipole_Debye 8.07429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 590.31

PM7_COSMO_Volue_cubic_ang 883.11

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 9.333

PM7_Global_Hardness_ev 4.6665

PM7_Global_Softness_ev 0.21429336762027215

PM7_Chemical_Potential_ev -4.6915

PM7_Electronigativity_ev 4.6915

PM7_Back_Donation_Energy_ev -1.166625

PM7_Electrophilicity_ev 2.3583169666773816

OPENEYE_Name (2~{R})-4-methyl-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-3-methyl-2-[[(2~{R})-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]pentanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC

Canonical_SMILES CN[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CC(C)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C

InChI 1/C36H54N6O5/c1-22(2)18-27(32(37)43)39-34(45)29(20-25-14-10-8-11-15-25)40-35(46)30(21-26-16-12-9-13-17-26)41-36(47)31(24(5)6)42-33(44)28(38-7)19-23(3)4/h8-17,22-24,27-31,38H,18-21H2,1-7H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,47)(H,42,44)/f/h39-42H,37H2

InChI_3D 1S/C36H54N6O5/c1-22(2)18-27(32(37)43)39-34(45)29(20-25-14-10-8-11-15-25)40-35(46)30(21-26-16-12-9-13-17-26)41-36(47)31(24(5)6)42-33(44)28(38-7)19-23(3)4/h8-17,22-24,27-31,38H,18-21H2,1-7H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,47)(H,42,44)/t27-,28-,29-,30-,31-/m1/s1

AuxInfo 1/1/N:18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,27,28,25,26,34,35,36,11,12,29,32,30,31,33,13,16,14,15,17,37,42,38,39,40,41,43,46,44,45,47/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;s11;s12;;;s13s27;s14s25;s15s26;s16s28;s17;s18s19s27;s20s21s28;s22s23s33;s13;s14s29;s15s30;s17s31;s16s33;s24s32;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s39;s40;s41;s42;/rC:;-1.0052,9.2156,0;-.8675,.4975,0;.8675,.4975,0;-1.5077,8.351,0;-.0052,9.2185,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0051,7.4804,0;.4974,8.3479,0;0,2.0104,0;0,7.4745,0;-1.2321,4.1444,0;0,5.0104,0;1.5,4.8764,0;4.232,5.6085,0;2.732,5.7425,0;-2.9641,3.1444,0;-4.3301,3.5104,0;6.232,7.6085,0;5.232,8.6085,0;1.7321,3.7425,0;2.7321,2.7425,0;6.0981,4.1085,0;0,3.0104,0;.5,6.6085,0;-2.5981,4.5104,0;5.232,6.6085,0;-1.7321,5.0104,0;0,4.0104,0;1,5.7425,0;5.232,5.6085,0;2.7321,4.7425,0;-3.4641,4.0104,0;5.232,7.6085,0;2.7321,3.7425,0;-1.7321,3.2783,0;-.866,5.5104,0;1,4.0104,0;1.866,6.2425,0;3.7321,4.7425,0;5.2321,4.6085,0;-.2321,4.1444,0;.866,5.5104,0;2.5,4.8764,0;3.732,6.4745,0;3.5981,6.2425,0;0,-.5,0;-1.2552,9.6486,0;-1.3001,.2469,0;1.3001,.2469,0;-2.0077,8.3517,0;.2442,9.6518,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2564,7.0482,0;.9974,8.3494,0;-3.3971,2.8944,0;-2.5311,3.3944,0;-2.7141,2.7114,0;-4.0801,3.0774,0;-4.5801,3.9434,0;-4.7631,3.2604,0;6.232,8.1085,0;6.232,7.1085,0;6.732,7.6085,0;4.732,8.6085,0;5.732,8.6085,0;5.232,9.1085,0;1.7321,3.2425,0;1.7321,4.2425,0;1.2321,3.7425,0;3.2321,2.7425,0;2.2321,2.7425,0;2.7321,2.2425,0;5.8481,3.6755,0;6.3481,4.5415,0;6.5311,3.8585,0;-.5,3.0104,0;.5,3.0104,0;.067,6.3585,0;.933,6.8585,0;-2.3481,4.0774,0;-2.8481,4.9434,0;4.732,6.6085,0;5.732,6.6085,0;-1.9821,5.4434,0;-.5,4.0104,0;.567,5.4925,0;5.732,5.6085,0;2.2321,4.7425,0;-3.7141,4.4434,0;4.732,7.6085,0;3.2321,3.7425,0;-1.4821,2.8453,0;-2.2321,3.2783,0;-.866,6.0104,0;1.25,3.5774,0;1.866,6.7425,0;3.9821,4.3094,0;4.799,4.3585,0;

Duplicates DB05832_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05832_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05832_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05832_p0.sdf

Formula	C₃₆H₅₄N₆O₅
MW	650.86
InChIKey	TUSUWHFYKZZRIG-JEAFSCPQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	102
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.77
logP	4.8873
PSA	171.52
MR	184.172
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.10089
PM7_Total_Energy_ev	-7747.28476
PM7_Electronic_Energy_ev	-96874.60782
PM7_Dipole_Debye	8.07429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	590.31
PM7_COSMO_Volue_cubic_ang	883.11
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	9.333
PM7_Global_Hardness_ev	4.6665
PM7_Global_Softness_ev	0.21429336762027215
PM7_Chemical_Potential_ev	-4.6915
PM7_Electronigativity_ev	4.6915
PM7_Back_Donation_Energy_ev	-1.166625
PM7_Electrophilicity_ev	2.3583169666773816
OPENEYE_Name	(2~{R})-4-methyl-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-3-methyl-2-[[(2~{R})-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]pentanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC
Canonical_SMILES	CN[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CC(C)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C
InChI	1/C36H54N6O5/c1-22(2)18-27(32(37)43)39-34(45)29(20-25-14-10-8-11-15-25)40-35(46)30(21-26-16-12-9-13-17-26)41-36(47)31(24(5)6)42-33(44)28(38-7)19-23(3)4/h8-17,22-24,27-31,38H,18-21H2,1-7H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,47)(H,42,44)/f/h39-42H,37H2
InChI_3D	1S/C36H54N6O5/c1-22(2)18-27(32(37)43)39-34(45)29(20-25-14-10-8-11-15-25)40-35(46)30(21-26-16-12-9-13-17-26)41-36(47)31(24(5)6)42-33(44)28(38-7)19-23(3)4/h8-17,22-24,27-31,38H,18-21H2,1-7H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,47)(H,42,44)/t27-,28-,29-,30-,31-/m1/s1
AuxInfo	1/1/N:18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,27,28,25,26,34,35,36,11,12,29,32,30,31,33,13,16,14,15,17,37,42,38,39,40,41,43,46,44,45,47/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;s11;s12;;;s13s27;s14s25;s15s26;s16s28;s17;s18s19s27;s20s21s28;s22s23s33;s13;s14s29;s15s30;s17s31;s16s33;s24s32;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s39;s40;s41;s42;/rC:;-1.0052,9.2156,0;-.8675,.4975,0;.8675,.4975,0;-1.5077,8.351,0;-.0052,9.2185,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0051,7.4804,0;.4974,8.3479,0;0,2.0104,0;0,7.4745,0;-1.2321,4.1444,0;0,5.0104,0;1.5,4.8764,0;4.232,5.6085,0;2.732,5.7425,0;-2.9641,3.1444,0;-4.3301,3.5104,0;6.232,7.6085,0;5.232,8.6085,0;1.7321,3.7425,0;2.7321,2.7425,0;6.0981,4.1085,0;0,3.0104,0;.5,6.6085,0;-2.5981,4.5104,0;5.232,6.6085,0;-1.7321,5.0104,0;0,4.0104,0;1,5.7425,0;5.232,5.6085,0;2.7321,4.7425,0;-3.4641,4.0104,0;5.232,7.6085,0;2.7321,3.7425,0;-1.7321,3.2783,0;-.866,5.5104,0;1,4.0104,0;1.866,6.2425,0;3.7321,4.7425,0;5.2321,4.6085,0;-.2321,4.1444,0;.866,5.5104,0;2.5,4.8764,0;3.732,6.4745,0;3.5981,6.2425,0;0,-.5,0;-1.2552,9.6486,0;-1.3001,.2469,0;1.3001,.2469,0;-2.0077,8.3517,0;.2442,9.6518,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2564,7.0482,0;.9974,8.3494,0;-3.3971,2.8944,0;-2.5311,3.3944,0;-2.7141,2.7114,0;-4.0801,3.0774,0;-4.5801,3.9434,0;-4.7631,3.2604,0;6.232,8.1085,0;6.232,7.1085,0;6.732,7.6085,0;4.732,8.6085,0;5.732,8.6085,0;5.232,9.1085,0;1.7321,3.2425,0;1.7321,4.2425,0;1.2321,3.7425,0;3.2321,2.7425,0;2.2321,2.7425,0;2.7321,2.2425,0;5.8481,3.6755,0;6.3481,4.5415,0;6.5311,3.8585,0;-.5,3.0104,0;.5,3.0104,0;.067,6.3585,0;.933,6.8585,0;-2.3481,4.0774,0;-2.8481,4.9434,0;4.732,6.6085,0;5.732,6.6085,0;-1.9821,5.4434,0;-.5,4.0104,0;.567,5.4925,0;5.732,5.6085,0;2.2321,4.7425,0;-3.7141,4.4434,0;4.732,7.6085,0;3.2321,3.7425,0;-1.4821,2.8453,0;-2.2321,3.2783,0;-.866,6.0104,0;1.25,3.5774,0;1.866,6.7425,0;3.9821,4.3094,0;4.799,4.3585,0;
Duplicates	DB05832_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05832_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05832_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05832_p0.sdf