CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06886 (6212)

Formula C₂₆H₃₃N₃O₅

MW 467.56

InChIKey MACLRJNEKXUAJK-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.1203

PSA 107.97

MR 131.922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.36856

PM7_Total_Energy_ev -5675.0164

PM7_Electronic_Energy_ev -53948.88378

PM7_Dipole_Debye 3.77602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 468.06

PM7_COSMO_Volue_cubic_ang 589.21

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 9.13

PM7_Global_Hardness_ev 4.565

PM7_Global_Softness_ev 0.21905805038335158

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.14125

PM7_Electrophilicity_ev 2.4349644030668127

OPENEYE_Name benzyl ~{N}-[(1~{S})-2-[(2~{S})-2-[[(1~{S},2~{R})-1-benzyl-2-hydroxy-propyl]carbamoyl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CC(C(C)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)OCc3ccccc3

Canonical_SMILES O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@H](O)C)Cc1ccccc1)C)OCc1ccccc1

InChI 1/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/f/h27-28H

InChI_3D 1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,16,7,8,9,10,17,18,22,23,24,26,11,12,25,19,13,14,15,29,28,27,33,30,31,32,34/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s16;s16;s13s17;;;s11;s12;s14s20;s22;s21s25;s14s18s19;s13s25;s15s24;d13;d14;d15;s26;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s33;/rC:6.7885,2.9512,0;-2.1099,9.799,0;6.7904,1.9511,0;5.9245,3.4546,0;-1.2416,9.3028,0;-2.9766,9.3002,0;5.9193,1.4495,0;5.0534,2.9529,0;-1.2401,8.2976,0;-2.9751,8.295,0;5.0464,1.9478,0;-2.1068,7.7886,0;1.8142,1.8173,0;.4981,3.2926,0;-1.237,5.2899,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.13,4.6581,0;4.3115,-.7834,0;4.1799,1.4487,0;-2.1053,6.7886,0;-.3687,3.7913,0;3.3133,.9497,0;3.8124,.0831,0;.5008,1.5426,0;2.8142,1.8162,0;-1.2355,4.2899,0;1.3151,2.6838,0;1.3634,3.7939,0;-.3717,5.7913,0;2.9458,-.416,0;-2.1038,5.7886,0;7.2218,3.2007,0;-2.1107,10.299,0;7.2235,1.7013,0;5.9257,3.9546,0;-.8094,9.5541,0;-3.4097,9.5502,0;5.9203,.9495,0;4.6214,3.2047,0;-.806,8.0496,0;-3.4085,8.0456,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.3034,4.9074,0;.5634,4.4087,0;.3793,5.0915,0;4.7447,-.5339,0;3.8782,-1.033,0;4.561,-1.2167,0;4.4294,1.0155,0;3.9303,1.882,0;-1.6053,6.7894,0;-2.6053,6.7879,0;-.618,3.3579,0;2.88,.7001,0;4.2457,.3327,0;3.0647,2.249,0;-1.6681,4.0393,0;2.5131,-.1655,0;

Duplicates DB06886

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06886.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06886.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06886.sdf

Formula	C₂₆H₃₃N₃O₅
MW	467.56
InChIKey	MACLRJNEKXUAJK-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.1203
PSA	107.97
MR	131.922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.36856
PM7_Total_Energy_ev	-5675.0164
PM7_Electronic_Energy_ev	-53948.88378
PM7_Dipole_Debye	3.77602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	468.06
PM7_COSMO_Volue_cubic_ang	589.21
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	9.13
PM7_Global_Hardness_ev	4.565
PM7_Global_Softness_ev	0.21905805038335158
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.14125
PM7_Electrophilicity_ev	2.4349644030668127
OPENEYE_Name	benzyl ~{N}-[(1~{S})-2-[(2~{S})-2-[[(1~{S},2~{R})-1-benzyl-2-hydroxy-propyl]carbamoyl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(C)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)OCc3ccccc3
Canonical_SMILES	O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@H](O)C)Cc1ccccc1)C)OCc1ccccc1
InChI	1/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/f/h27-28H
InChI_3D	1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,16,7,8,9,10,17,18,22,23,24,26,11,12,25,19,13,14,15,29,28,27,33,30,31,32,34/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s16;s16;s13s17;;;s11;s12;s14s20;s22;s21s25;s14s18s19;s13s25;s15s24;d13;d14;d15;s26;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s33;/rC:6.7885,2.9512,0;-2.1099,9.799,0;6.7904,1.9511,0;5.9245,3.4546,0;-1.2416,9.3028,0;-2.9766,9.3002,0;5.9193,1.4495,0;5.0534,2.9529,0;-1.2401,8.2976,0;-2.9751,8.295,0;5.0464,1.9478,0;-2.1068,7.7886,0;1.8142,1.8173,0;.4981,3.2926,0;-1.237,5.2899,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.13,4.6581,0;4.3115,-.7834,0;4.1799,1.4487,0;-2.1053,6.7886,0;-.3687,3.7913,0;3.3133,.9497,0;3.8124,.0831,0;.5008,1.5426,0;2.8142,1.8162,0;-1.2355,4.2899,0;1.3151,2.6838,0;1.3634,3.7939,0;-.3717,5.7913,0;2.9458,-.416,0;-2.1038,5.7886,0;7.2218,3.2007,0;-2.1107,10.299,0;7.2235,1.7013,0;5.9257,3.9546,0;-.8094,9.5541,0;-3.4097,9.5502,0;5.9203,.9495,0;4.6214,3.2047,0;-.806,8.0496,0;-3.4085,8.0456,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.3034,4.9074,0;.5634,4.4087,0;.3793,5.0915,0;4.7447,-.5339,0;3.8782,-1.033,0;4.561,-1.2167,0;4.4294,1.0155,0;3.9303,1.882,0;-1.6053,6.7894,0;-2.6053,6.7879,0;-.618,3.3579,0;2.88,.7001,0;4.2457,.3327,0;3.0647,2.249,0;-1.6681,4.0393,0;2.5131,-.1655,0;
Duplicates	DB06886
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06886.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06886.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06886.sdf