CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07231 (6628)

Formula C₂₂H₂₉N₃O₆

MW 431.49

InChIKey MERYMLLGRCNRKE-HPLCAKGNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 1.3964

PSA 128.34

MR 115.156

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.57461

PM7_Total_Energy_ev -5423.93368

PM7_Electronic_Energy_ev -47109.85944

PM7_Dipole_Debye 6.12387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.891

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 452.02

PM7_COSMO_Volue_cubic_ang 532.81

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 9.891

PM7_Energy_Gap_ev 9.598

PM7_Global_Hardness_ev 4.799

PM7_Global_Softness_ev 0.20837674515524068

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.19975

PM7_Electrophilicity_ev 2.7014444675974163

OPENEYE_Name (2~{S})-1-[(2~{S},3~{S})-2-[[(2~{S},3~{S})-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)CNC(=O)C2C(O2)C(=O)NC(C(=O)N3CCCC3C(=O)O)C(C)CC

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C

InChI 1/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/f/h23-24,29H

InChI_3D 1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1

AuxInfo 1/1/N:17,18,20,1,2,3,11,4,5,12,13,19,22,6,16,21,14,15,7,8,10,9,24,25,23,26,27,29,28,31,30/E:(5,6)(8,9)(29,30)/F:17,18,20,1,2,3,11,4,5,12,13,19,22,6,16,21,14,15,7,8,10,9,24,25,23,26,27,29,31,28,30/E:(5,6)(8,9)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7;s8s14;s9s12;;;s6;s17;s10;s18s20s21;s10s13s16;s7s19;s8s21;d7;d8;d9;d10;s14s15;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s31;/rC:-1.1268,12.2345,0;-1.6271,11.3686,0;-.1268,12.24,0;-1.1222,10.4994,0;.378,11.3708,0;-.1171,10.4961,0;.3897,7.8993,0;-.3713,5.5233,0;2.9108,.2372,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;.892,7.0346,0;.1274,6.3901,0;1.3133,.9518,0;-2.969,5.2873,0;-1.7341,3.4232,0;.3852,9.6314,0;-2.1022,4.7886,0;-.3687,3.7913,0;-1.2355,4.2899,0;.5008,1.5426,0;.8874,8.7667,0;.13,4.6581,0;-.6103,7.8967,0;-1.3713,5.5218,0;3.0136,-.7575,0;1.3634,3.7939,0;1.0692,6.0485,0;3.7208,.8236,0;-1.378,12.6669,0;-2.1271,11.368,0;.1214,12.6741,0;-1.3724,10.0665,0;.878,11.3736,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.3613,7.207,0;-.2563,6.7108,0;1.5638,1.3845,0;-3.2184,4.8539,0;-2.7197,5.7207,0;-3.4024,5.5366,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-.0472,9.3803,0;.8175,9.8825,0;-1.8529,5.222,0;-2.3516,4.3552,0;-.618,3.3579,0;-.9861,4.7233,0;1.3874,8.768,0;.63,4.6588,0;3.6694,1.321,0;

Duplicates DB07231

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07231.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07231.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07231.sdf

Formula	C₂₂H₂₉N₃O₆
MW	431.49
InChIKey	MERYMLLGRCNRKE-HPLCAKGNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	1.3964
PSA	128.34
MR	115.156
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.57461
PM7_Total_Energy_ev	-5423.93368
PM7_Electronic_Energy_ev	-47109.85944
PM7_Dipole_Debye	6.12387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.891
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	452.02
PM7_COSMO_Volue_cubic_ang	532.81
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	9.891
PM7_Energy_Gap_ev	9.598
PM7_Global_Hardness_ev	4.799
PM7_Global_Softness_ev	0.20837674515524068
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.19975
PM7_Electrophilicity_ev	2.7014444675974163
OPENEYE_Name	(2~{S})-1-[(2~{S},3~{S})-2-[[(2~{S},3~{S})-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)CNC(=O)C2C(O2)C(=O)NC(C(=O)N3CCCC3C(=O)O)C(C)CC
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C
InChI	1/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/f/h23-24,29H
InChI_3D	1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1
AuxInfo	1/1/N:17,18,20,1,2,3,11,4,5,12,13,19,22,6,16,21,14,15,7,8,10,9,24,25,23,26,27,29,28,31,30/E:(5,6)(8,9)(29,30)/F:17,18,20,1,2,3,11,4,5,12,13,19,22,6,16,21,14,15,7,8,10,9,24,25,23,26,27,29,31,28,30/E:(5,6)(8,9)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7;s8s14;s9s12;;;s6;s17;s10;s18s20s21;s10s13s16;s7s19;s8s21;d7;d8;d9;d10;s14s15;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s31;/rC:-1.1268,12.2345,0;-1.6271,11.3686,0;-.1268,12.24,0;-1.1222,10.4994,0;.378,11.3708,0;-.1171,10.4961,0;.3897,7.8993,0;-.3713,5.5233,0;2.9108,.2372,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;.892,7.0346,0;.1274,6.3901,0;1.3133,.9518,0;-2.969,5.2873,0;-1.7341,3.4232,0;.3852,9.6314,0;-2.1022,4.7886,0;-.3687,3.7913,0;-1.2355,4.2899,0;.5008,1.5426,0;.8874,8.7667,0;.13,4.6581,0;-.6103,7.8967,0;-1.3713,5.5218,0;3.0136,-.7575,0;1.3634,3.7939,0;1.0692,6.0485,0;3.7208,.8236,0;-1.378,12.6669,0;-2.1271,11.368,0;.1214,12.6741,0;-1.3724,10.0665,0;.878,11.3736,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.3613,7.207,0;-.2563,6.7108,0;1.5638,1.3845,0;-3.2184,4.8539,0;-2.7197,5.7207,0;-3.4024,5.5366,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-.0472,9.3803,0;.8175,9.8825,0;-1.8529,5.222,0;-2.3516,4.3552,0;-.618,3.3579,0;-.9861,4.7233,0;1.3874,8.768,0;.63,4.6588,0;3.6694,1.321,0;
Duplicates	DB07231
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07231.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07231.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07231.sdf