CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7191_s0 (3251)

Formula C₂₃H₃₅N₃O₆

MW 449.55

InChIKey UOLJNXIDIXAGKF-UZHQLXMMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.7585

PSA 144.83

MR 121.12

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.97703

PM7_Total_Energy_ev -5630.59956

PM7_Electronic_Energy_ev -54257.19553

PM7_Dipole_Debye 8.12244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 432.41

PM7_COSMO_Volue_cubic_ang 583.79

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 2.3068771587284127

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C)O

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)C)CC(C)C)C

InChI 1/C23H35N3O6/c1-13(2)10-18(24-15(5)27)21(29)25-19(11-14(3)4)22(30)26-20(23(31)32)12-16-6-8-17(28)9-7-16/h6-9,13-14,18-20,28H,10-12H2,1-5H3,(H,24,27)(H,25,29)(H,26,30)(H,31,32)/f/h24-26,31H

InChI_3D 1S/C23H35N3O6/c1-13(2)10-18(24-15(5)27)21(29)25-19(11-14(3)4)22(30)26-20(23(31)32)12-16-6-8-17(28)9-7-16/h6-9,13-14,18-20,28H,10-12H2,1-5H3,(H,24,27)(H,25,29)(H,26,30)(H,31,32)/t18-,19-,20-/m0/s1

AuxInfo 1/1/N:12,13,14,15,11,1,2,3,4,17,18,16,22,23,7,5,6,19,20,21,8,9,10,24,25,26,27,31,28,29,30,32/E:(1,2)(3,4)(6,7)(8,9)(31,32)/F:12,13,14,15,11,1,2,3,4,17,18,16,22,23,7,5,6,19,20,21,8,9,10,24,25,26,27,31,28,29,32,30/E:(1,2)(3,4)(6,7)(8,9)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;;;;;s5;;;s8s17;s9s18;s10s16;s12s13s17;s14s15s18;s7s19;s8s20;s9s21;d7;d8;d9;d10;s6;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.2321,-4.3481,0;-2.7321,-4.4821,0;-1.5,-3.616,0;1,-2.75,0;-5.2321,-4.3481,0;-3.7321,-1.4821,0;-2.7321,-.4821,0;-.866,-6.7141,0;.5,-7.0801,0;0,-1.75,0;-2.7321,-2.4821,0;-.5,-5.3481,0;-2.7321,-3.4821,0;-1,-4.4821,0;0,-2.75,0;-2.7321,-1.4821,0;0,-6.2141,0;-3.7321,-3.4821,0;-1.866,-4.9821,0;-1,-2.75,0;-3.7321,-5.2141,0;-3.5981,-4.9821,0;-2.5,-3.616,0;1.5,-3.616,0;0,3.0104,0;1.5,-1.884,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2321,-4.8481,0;-5.2321,-3.8481,0;-5.7321,-4.3481,0;-3.7321,-1.9821,0;-3.7321,-.9821,0;-4.2321,-1.4821,0;-3.2321,-.4821,0;-2.2321,-.4821,0;-2.7321,.0179,0;-1.116,-6.2811,0;-.616,-7.1471,0;-1.299,-6.9641,0;.067,-7.3301,0;.933,-6.8301,0;.75,-7.5131,0;.5,-1.75,0;-.5,-1.75,0;-3.2321,-2.4821,0;-2.2321,-2.4821,0;-.933,-5.5981,0;-.067,-5.0981,0;-2.2321,-3.4821,0;-.567,-4.2321,0;0,-3.25,0;-2.2321,-1.4821,0;.433,-5.9641,0;-3.9821,-3.049,0;-1.866,-5.4821,0;-1.25,-2.317,0;-.433,3.2604,0;2,-1.884,0;

Duplicates ChEBI7191_s0;ChEBI177669

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7191_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7191_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7191_s0.sdf

Formula	C₂₃H₃₅N₃O₆
MW	449.55
InChIKey	UOLJNXIDIXAGKF-UZHQLXMMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.7585
PSA	144.83
MR	121.12
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.97703
PM7_Total_Energy_ev	-5630.59956
PM7_Electronic_Energy_ev	-54257.19553
PM7_Dipole_Debye	8.12244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	432.41
PM7_COSMO_Volue_cubic_ang	583.79
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	2.3068771587284127
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C)O
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)C)CC(C)C)C
InChI	1/C23H35N3O6/c1-13(2)10-18(24-15(5)27)21(29)25-19(11-14(3)4)22(30)26-20(23(31)32)12-16-6-8-17(28)9-7-16/h6-9,13-14,18-20,28H,10-12H2,1-5H3,(H,24,27)(H,25,29)(H,26,30)(H,31,32)/f/h24-26,31H
InChI_3D	1S/C23H35N3O6/c1-13(2)10-18(24-15(5)27)21(29)25-19(11-14(3)4)22(30)26-20(23(31)32)12-16-6-8-17(28)9-7-16/h6-9,13-14,18-20,28H,10-12H2,1-5H3,(H,24,27)(H,25,29)(H,26,30)(H,31,32)/t18-,19-,20-/m0/s1
AuxInfo	1/1/N:12,13,14,15,11,1,2,3,4,17,18,16,22,23,7,5,6,19,20,21,8,9,10,24,25,26,27,31,28,29,30,32/E:(1,2)(3,4)(6,7)(8,9)(31,32)/F:12,13,14,15,11,1,2,3,4,17,18,16,22,23,7,5,6,19,20,21,8,9,10,24,25,26,27,31,28,29,32,30/E:(1,2)(3,4)(6,7)(8,9)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;;;;;s5;;;s8s17;s9s18;s10s16;s12s13s17;s14s15s18;s7s19;s8s20;s9s21;d7;d8;d9;d10;s6;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.2321,-4.3481,0;-2.7321,-4.4821,0;-1.5,-3.616,0;1,-2.75,0;-5.2321,-4.3481,0;-3.7321,-1.4821,0;-2.7321,-.4821,0;-.866,-6.7141,0;.5,-7.0801,0;0,-1.75,0;-2.7321,-2.4821,0;-.5,-5.3481,0;-2.7321,-3.4821,0;-1,-4.4821,0;0,-2.75,0;-2.7321,-1.4821,0;0,-6.2141,0;-3.7321,-3.4821,0;-1.866,-4.9821,0;-1,-2.75,0;-3.7321,-5.2141,0;-3.5981,-4.9821,0;-2.5,-3.616,0;1.5,-3.616,0;0,3.0104,0;1.5,-1.884,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2321,-4.8481,0;-5.2321,-3.8481,0;-5.7321,-4.3481,0;-3.7321,-1.9821,0;-3.7321,-.9821,0;-4.2321,-1.4821,0;-3.2321,-.4821,0;-2.2321,-.4821,0;-2.7321,.0179,0;-1.116,-6.2811,0;-.616,-7.1471,0;-1.299,-6.9641,0;.067,-7.3301,0;.933,-6.8301,0;.75,-7.5131,0;.5,-1.75,0;-.5,-1.75,0;-3.2321,-2.4821,0;-2.2321,-2.4821,0;-.933,-5.5981,0;-.067,-5.0981,0;-2.2321,-3.4821,0;-.567,-4.2321,0;0,-3.25,0;-2.2321,-1.4821,0;.433,-5.9641,0;-3.9821,-3.049,0;-1.866,-5.4821,0;-1.25,-2.317,0;-.433,3.2604,0;2,-1.884,0;
Duplicates	ChEBI7191_s0;ChEBI177669
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7191_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7191_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7191_s0.sdf