CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08670_p0 (8295)

Formula C₂₂H₃₅N₃O₅

MW 421.54

InChIKey WIWZNHHLFMPGGO-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.8614

PSA 130.75

MR 114.83

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.11375

PM7_Total_Energy_ev -5211.49866

PM7_Electronic_Energy_ev -49136.39223

PM7_Dipole_Debye 7.70835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev 0.006

PM7_COSMO_Area_square_ang 420.53

PM7_COSMO_Volue_cubic_ang 563.57

PM7_Electron_Affinity_ev -0.006

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 9.302

PM7_Global_Hardness_ev 4.651

PM7_Global_Softness_ev 0.2150075252633842

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.16275

PM7_Electrophilicity_ev 2.319503870135455

OPENEYE_Name methyl (2~{R})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-3-(4-isopropylphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoate

SMILES c1cc(ccc1C(C)C)C(C(C(=O)NC(C(=O)NC(C(=O)OC)CC(C)C)C)O)N

Canonical_SMILES COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C(C)C)N)O)C)CC(C)C

InChI 1/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/f/h24-25H

InChI_3D 1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1

AuxInfo 1/1/N:13,14,10,11,12,15,1,2,3,4,16,22,17,19,5,6,21,18,20,7,8,9,23,24,25,29,26,27,28,30/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;s5s10s11;s6;s7s12;s8s18;s9s16;s13s14s16;s18;s8s19;s7s21;d7;d8;d9;s20;s9s15;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.866,7.2604,0;0,5.7604,0;-3.366,9.1264,0;1,-1,0;-1,-1,0;.134,7.2604,0;-5.366,7.1264,0;-6.366,8.1264,0;-2.5,10.6264,0;-4.366,8.1264,0;0,-1,0;0,3.7604,0;-.866,7.2604,0;0,4.7604,0;-3.366,8.1264,0;-5.366,8.1264,0;-1,3.7604,0;-.866,6.2604,0;-2.366,8.1264,0;-2.366,6.3944,0;.866,6.2604,0;-4.2321,9.6264,0;1,4.7604,0;-2.5,9.6264,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;.134,6.7604,0;.634,7.2604,0;.134,7.7604,0;-4.866,7.1264,0;-5.866,7.1264,0;-5.366,6.6264,0;-6.366,7.6264,0;-6.366,8.6264,0;-6.866,8.1264,0;-3,10.6264,0;-2,10.6264,0;-2.5,11.1264,0;-4.366,7.6264,0;-4.366,8.6264,0;0,-1.5,0;.5,3.7604,0;-.866,7.7604,0;-.5,4.7604,0;-3.366,7.6264,0;-5.366,8.6264,0;-1.25,3.3274,0;-1.25,4.1934,0;-1.299,6.0104,0;-2.116,8.5594,0;1.25,5.1934,0;

Duplicates DB08670_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08670_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08670_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08670_p0.sdf

Formula	C₂₂H₃₅N₃O₅
MW	421.54
InChIKey	WIWZNHHLFMPGGO-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.8614
PSA	130.75
MR	114.83
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.11375
PM7_Total_Energy_ev	-5211.49866
PM7_Electronic_Energy_ev	-49136.39223
PM7_Dipole_Debye	7.70835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	0.006
PM7_COSMO_Area_square_ang	420.53
PM7_COSMO_Volue_cubic_ang	563.57
PM7_Electron_Affinity_ev	-0.006
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	9.302
PM7_Global_Hardness_ev	4.651
PM7_Global_Softness_ev	0.2150075252633842
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.16275
PM7_Electrophilicity_ev	2.319503870135455
OPENEYE_Name	methyl (2~{R})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-3-(4-isopropylphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoate
SMILES	c1cc(ccc1C(C)C)C(C(C(=O)NC(C(=O)NC(C(=O)OC)CC(C)C)C)O)N
Canonical_SMILES	COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C(C)C)N)O)C)CC(C)C
InChI	1/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/f/h24-25H
InChI_3D	1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1
AuxInfo	1/1/N:13,14,10,11,12,15,1,2,3,4,16,22,17,19,5,6,21,18,20,7,8,9,23,24,25,29,26,27,28,30/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;s5s10s11;s6;s7s12;s8s18;s9s16;s13s14s16;s18;s8s19;s7s21;d7;d8;d9;s20;s9s15;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.866,7.2604,0;0,5.7604,0;-3.366,9.1264,0;1,-1,0;-1,-1,0;.134,7.2604,0;-5.366,7.1264,0;-6.366,8.1264,0;-2.5,10.6264,0;-4.366,8.1264,0;0,-1,0;0,3.7604,0;-.866,7.2604,0;0,4.7604,0;-3.366,8.1264,0;-5.366,8.1264,0;-1,3.7604,0;-.866,6.2604,0;-2.366,8.1264,0;-2.366,6.3944,0;.866,6.2604,0;-4.2321,9.6264,0;1,4.7604,0;-2.5,9.6264,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;.134,6.7604,0;.634,7.2604,0;.134,7.7604,0;-4.866,7.1264,0;-5.866,7.1264,0;-5.366,6.6264,0;-6.366,7.6264,0;-6.366,8.6264,0;-6.866,8.1264,0;-3,10.6264,0;-2,10.6264,0;-2.5,11.1264,0;-4.366,7.6264,0;-4.366,8.6264,0;0,-1.5,0;.5,3.7604,0;-.866,7.7604,0;-.5,4.7604,0;-3.366,7.6264,0;-5.366,8.6264,0;-1.25,3.3274,0;-1.25,4.1934,0;-1.299,6.0104,0;-2.116,8.5594,0;1.25,5.1934,0;
Duplicates	DB08670_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08670_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08670_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08670_p0.sdf