CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7352_s0_p7 (3289)

Formula C₂₃H₄₅N₆O₅

MW 485.65

InChIKey DBKWAMISRGINGJ-YPHFOPKPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 78

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.62

logP 3.9815

PSA 177.67

MR 133.455

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.81202

PM7_Total_Energy_ev -6022.87085

PM7_Electronic_Energy_ev -61228.23353

PM7_Dipole_Debye 26.77725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.651

PM7_LUMO_Energy_ev -4.027

PM7_COSMO_Area_square_ang 518.68

PM7_COSMO_Volue_cubic_ang 654.59

PM7_Electron_Affinity_ev 4.027

PM7_Ionization_Energy_ev 11.651

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -7.839

PM7_Electronigativity_ev 7.839

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 8.060063090241343

OPENEYE_Name [amino-[[(4~{S})-4-[[(2~{R})-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C

Canonical_SMILES O=C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC(C)C)CCCNC(=[NH2])N

InChI 1/C23H44N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)/p+1/fC23H45N6O5/h26-29H,24-25H2/q+1

InChI_3D 1S/C23H45N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18,26H,8-12,24-25H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)/t16-,17+,18-/m0/s1

AuxInfo 1/1/N:6,7,8,9,10,11,12,13,14,17,15,16,1,21,22,18,19,20,2,3,4,5,23,24,25,28,26,27,29,30,31,32,33,34/E:(1,2)(3,4)(5,6,7)(24,25)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;;;s13;s1s14;s2s15;s3s16;s6s7s15;s8s9s16;s10s11s12;d4;s4;s2s18;s3s19;s4s17;s5s20;d1;d2;d3;d5;s5s23;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s25;s25;s26;s27;s28;s29;s24;/rC:;1.2321,-.866,0;3.5981,-.5,0;-3.5,-4.3301,0;5.8301,.366,0;3.3301,-3.2321,0;4.6962,-2.866,0;4.2321,2.5981,0;5.5981,2.9641,0;8.4282,.866,0;7.0622,1.2321,0;8.0622,-.5,0;-1.5,-2.5981,0;-1,-1.7321,0;2.9641,-1.866,0;4.5981,1.2321,0;-2,-3.4641,0;-.5,-.866,0;2.0981,-1.366,0;4.0981,.366,0;3.8301,-2.366,0;5.0981,2.0981,0;7.5622,.366,0;-4,-3.4641,0;-4,-5.1962,0;.366,-1.366,0;2.5981,-.5,0;-2.5,-4.3301,0;4.9641,-.134,0;1,0,0;1.2321,.134,0;4.0981,-1.366,0;5.8301,1.366,0;6.6962,-.134,0;-.25,.433,0;2.8971,-2.9821,0;3.7631,-3.4821,0;3.0801,-3.6651,0;4.4462,-3.299,0;4.9462,-2.433,0;5.1292,-3.116,0;3.9821,2.1651,0;4.4821,3.0311,0;3.799,2.8481,0;5.1651,3.2141,0;6.0311,2.7141,0;5.8481,3.3971,0;8.6782,.433,0;8.1782,1.299,0;8.8612,1.116,0;7.4952,1.4821,0;6.8122,1.6651,0;6.6292,.9821,0;7.6292,-.75,0;8.4952,-.25,0;8.3122,-.933,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.7141,-2.299,0;3.2141,-1.433,0;5.0311,.9821,0;4.1651,1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;1.8481,-1.799,0;3.6651,.616,0;4.0801,-1.933,0;5.5311,1.8481,0;-3.75,-3.0311,0;-4.5,-5.1962,0;-3.75,-5.6292,0;.366,-1.866,0;2.3481,-.067,0;-2.25,-4.7631,0;4.9641,-.634,0;-4.5,-3.4641,0;

Duplicates ChEBI7352_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7352_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7352_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7352_s0_p7.sdf

Formula	C₂₃H₄₅N₆O₅
MW	485.65
InChIKey	DBKWAMISRGINGJ-YPHFOPKPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	78
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.62
logP	3.9815
PSA	177.67
MR	133.455
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.81202
PM7_Total_Energy_ev	-6022.87085
PM7_Electronic_Energy_ev	-61228.23353
PM7_Dipole_Debye	26.77725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.651
PM7_LUMO_Energy_ev	-4.027
PM7_COSMO_Area_square_ang	518.68
PM7_COSMO_Volue_cubic_ang	654.59
PM7_Electron_Affinity_ev	4.027
PM7_Ionization_Energy_ev	11.651
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-7.839
PM7_Electronigativity_ev	7.839
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	8.060063090241343
OPENEYE_Name	[amino-[[(4~{S})-4-[[(2~{R})-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC(C)C)CCCNC(=[NH2])N
InChI	1/C23H44N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)/p+1/fC23H45N6O5/h26-29H,24-25H2/q+1
InChI_3D	1S/C23H45N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18,26H,8-12,24-25H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)/t16-,17+,18-/m0/s1
AuxInfo	1/1/N:6,7,8,9,10,11,12,13,14,17,15,16,1,21,22,18,19,20,2,3,4,5,23,24,25,28,26,27,29,30,31,32,33,34/E:(1,2)(3,4)(5,6,7)(24,25)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;;;s13;s1s14;s2s15;s3s16;s6s7s15;s8s9s16;s10s11s12;d4;s4;s2s18;s3s19;s4s17;s5s20;d1;d2;d3;d5;s5s23;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s25;s25;s26;s27;s28;s29;s24;/rC:;1.2321,-.866,0;3.5981,-.5,0;-3.5,-4.3301,0;5.8301,.366,0;3.3301,-3.2321,0;4.6962,-2.866,0;4.2321,2.5981,0;5.5981,2.9641,0;8.4282,.866,0;7.0622,1.2321,0;8.0622,-.5,0;-1.5,-2.5981,0;-1,-1.7321,0;2.9641,-1.866,0;4.5981,1.2321,0;-2,-3.4641,0;-.5,-.866,0;2.0981,-1.366,0;4.0981,.366,0;3.8301,-2.366,0;5.0981,2.0981,0;7.5622,.366,0;-4,-3.4641,0;-4,-5.1962,0;.366,-1.366,0;2.5981,-.5,0;-2.5,-4.3301,0;4.9641,-.134,0;1,0,0;1.2321,.134,0;4.0981,-1.366,0;5.8301,1.366,0;6.6962,-.134,0;-.25,.433,0;2.8971,-2.9821,0;3.7631,-3.4821,0;3.0801,-3.6651,0;4.4462,-3.299,0;4.9462,-2.433,0;5.1292,-3.116,0;3.9821,2.1651,0;4.4821,3.0311,0;3.799,2.8481,0;5.1651,3.2141,0;6.0311,2.7141,0;5.8481,3.3971,0;8.6782,.433,0;8.1782,1.299,0;8.8612,1.116,0;7.4952,1.4821,0;6.8122,1.6651,0;6.6292,.9821,0;7.6292,-.75,0;8.4952,-.25,0;8.3122,-.933,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.7141,-2.299,0;3.2141,-1.433,0;5.0311,.9821,0;4.1651,1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;1.8481,-1.799,0;3.6651,.616,0;4.0801,-1.933,0;5.5311,1.8481,0;-3.75,-3.0311,0;-4.5,-5.1962,0;-3.75,-5.6292,0;.366,-1.866,0;2.3481,-.067,0;-2.25,-4.7631,0;4.9641,-.634,0;-4.5,-3.4641,0;
Duplicates	ChEBI7352_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7352_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7352_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7352_s0_p7.sdf