CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08670_p7 (8296)

Formula C₂₂H₃₆N₃O₅

MW 422.54

InChIKey WIWZNHHLFMPGGO-JENLCTKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.4443

PSA 132.37

MR 116.087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.8939

PM7_Total_Energy_ev -5218.84968

PM7_Electronic_Energy_ev -49478.08824

PM7_Dipole_Debye 13.91948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.305

PM7_LUMO_Energy_ev -3.647

PM7_COSMO_Area_square_ang 424.55

PM7_COSMO_Volue_cubic_ang 561.95

PM7_Electron_Affinity_ev 3.647

PM7_Ionization_Energy_ev 12.305

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -7.976

PM7_Electronigativity_ev 7.976

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 7.347721875721875

OPENEYE_Name [(1~{R},2~{S})-2-hydroxy-1-(4-isopropylphenyl)-3-[[(1~{S})-2-[[(1~{R})-1-methoxycarbonyl-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-oxo-propyl]ammonium

SMILES c1cc(ccc1C(C)C)C(C(C(=O)NC(C(=O)NC(C(=O)OC)CC(C)C)C)O)[NH3+]

Canonical_SMILES COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C(C)C)[NH3+])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)/p+1/fC22H36N3O5/h23-25H/q+1

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)/p+1/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:66cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.5,2.1444,0;-2,3.0104,0;-7,3.0104,0;1,-1,0;-1,-1,0;-3.5,1.1444,0;-5,5.0104,0;-6,6.0104,0;-8.5,2.1444,0;-6,4.0104,0;0,-1,0;0,3.0104,0;-3.5,2.1444,0;-1,3.0104,0;-6,3.0104,0;-6,5.0104,0;1,3.0104,0;-2.5,2.1444,0;-5,3.0104,0;-5,1.2783,0;-2.5,3.8764,0;-7.5,3.8764,0;-1,4.0104,0;-7.5,2.1444,0;-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;-3,1.1444,0;-4,1.1444,0;-3.5,.6444,0;-5,5.5104,0;-5,4.5104,0;-4.5,5.0104,0;-5.5,6.0104,0;-6.5,6.0104,0;-6,6.5104,0;-8.5,1.6444,0;-8.5,2.6444,0;-9,2.1444,0;-5.5,4.0104,0;-6.5,4.0104,0;0,-1.5,0;0,3.5104,0;-3.5,2.6444,0;-1,2.5104,0;-6,2.5104,0;-6.5,5.0104,0;1,3.5104,0;1.5,3.0104,0;-2.25,1.7114,0;-4.75,3.4434,0;-1.433,4.2604,0;1,2.5104,0;

Duplicates DB08670_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08670_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08670_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08670_p7.sdf

Formula	C₂₂H₃₆N₃O₅
MW	422.54
InChIKey	WIWZNHHLFMPGGO-JENLCTKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.4443
PSA	132.37
MR	116.087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.8939
PM7_Total_Energy_ev	-5218.84968
PM7_Electronic_Energy_ev	-49478.08824
PM7_Dipole_Debye	13.91948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.305
PM7_LUMO_Energy_ev	-3.647
PM7_COSMO_Area_square_ang	424.55
PM7_COSMO_Volue_cubic_ang	561.95
PM7_Electron_Affinity_ev	3.647
PM7_Ionization_Energy_ev	12.305
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-7.976
PM7_Electronigativity_ev	7.976
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	7.347721875721875
OPENEYE_Name	[(1~{R},2~{S})-2-hydroxy-1-(4-isopropylphenyl)-3-[[(1~{S})-2-[[(1~{R})-1-methoxycarbonyl-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-oxo-propyl]ammonium
SMILES	c1cc(ccc1C(C)C)C(C(C(=O)NC(C(=O)NC(C(=O)OC)CC(C)C)C)O)[NH3+]
Canonical_SMILES	COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C(C)C)[NH3+])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)/p+1/fC22H36N3O5/h23-25H/q+1
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)/p+1/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:66cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.5,2.1444,0;-2,3.0104,0;-7,3.0104,0;1,-1,0;-1,-1,0;-3.5,1.1444,0;-5,5.0104,0;-6,6.0104,0;-8.5,2.1444,0;-6,4.0104,0;0,-1,0;0,3.0104,0;-3.5,2.1444,0;-1,3.0104,0;-6,3.0104,0;-6,5.0104,0;1,3.0104,0;-2.5,2.1444,0;-5,3.0104,0;-5,1.2783,0;-2.5,3.8764,0;-7.5,3.8764,0;-1,4.0104,0;-7.5,2.1444,0;-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;-3,1.1444,0;-4,1.1444,0;-3.5,.6444,0;-5,5.5104,0;-5,4.5104,0;-4.5,5.0104,0;-5.5,6.0104,0;-6.5,6.0104,0;-6,6.5104,0;-8.5,1.6444,0;-8.5,2.6444,0;-9,2.1444,0;-5.5,4.0104,0;-6.5,4.0104,0;0,-1.5,0;0,3.5104,0;-3.5,2.6444,0;-1,2.5104,0;-6,2.5104,0;-6.5,5.0104,0;1,3.5104,0;1.5,3.0104,0;-2.25,1.7114,0;-4.75,3.4434,0;-1.433,4.2604,0;1,2.5104,0;
Duplicates	DB08670_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08670_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08670_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08670_p7.sdf