CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00584_p7 (639)

Formula C₂₀H₂₈N₂O₅

MW 376.45

InChIKey GBXSMTUPTTWBMN-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 0.5163

PSA 100.52

MR 105.912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.66632

PM7_Total_Energy_ev -4682.40984

PM7_Electronic_Energy_ev -38975.32666

PM7_Dipole_Debye 21.00213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.436

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 404.55

PM7_COSMO_Volue_cubic_ang 463.49

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 7.436

PM7_Energy_Gap_ev 6.404

PM7_Global_Hardness_ev 3.202

PM7_Global_Softness_ev 0.3123048094940662

PM7_Chemical_Potential_ev -4.234

PM7_Electronigativity_ev 4.234

PM7_Back_Donation_Energy_ev -0.8005

PM7_Electrophilicity_ev 2.799306058713304

OPENEYE_Name (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]pyrrolidine-2-carboxylate

SMILES c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2CCCC2C(=O)[O-])C

Canonical_SMILES CCOC(=O)[C@@H]([NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)O)C)CCc1ccccc1

InChI 1/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/f/h21H

InChI_3D 1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/p+1/t14-,16-,17-/m0/s1

AuxInfo 1/1/N:14,15,18,1,2,3,10,4,5,11,16,17,12,19,6,20,13,8,7,9,22,21,24,23,26,25,27/E:(5,6)(8,9)(24,25)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;;s6;s16;s14;s8s15;s9s17;s8s12s13;s19s20;d7;d8;d9;s7;s9s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;/rC:3.1284,9.1178,0;3.6322,8.254,0;2.1284,9.1192,0;3.131,7.3827,0;1.6271,8.2479,0;2.1259,7.3752,0;2.9108,.2372,0;.4993,2.5426,0;-.237,5.2735,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.8358,5.7696,0;-1.2343,3.54,0;1.6272,6.5084,0;1.1285,5.6416,0;-1.969,5.2709,0;-.3675,3.0413,0;.6298,4.7749,0;.5008,1.5426,0;.1312,3.9081,0;3.0136,-.7575,0;1.3645,3.0439,0;-.2385,6.2735,0;3.7208,.8236,0;-1.1022,4.7722,0;3.3777,9.5512,0;4.1322,8.2555,0;1.8783,9.5522,0;3.3829,6.9508,0;1.1271,8.2486,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.5865,6.203,0;-3.2692,6.0189,0;-3.0851,5.3362,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;2.0606,6.2591,0;1.1938,6.7578,0;1.5619,5.3923,0;.6951,5.891,0;-1.7197,5.7043,0;-2.2183,4.8375,0;-.6169,2.6079,0;1.0632,4.5255,0;-.3022,4.1574,0;.5646,3.6587,0;

Duplicates DB00584_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00584_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00584_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00584_p7.sdf

Formula	C₂₀H₂₈N₂O₅
MW	376.45
InChIKey	GBXSMTUPTTWBMN-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	0.5163
PSA	100.52
MR	105.912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.66632
PM7_Total_Energy_ev	-4682.40984
PM7_Electronic_Energy_ev	-38975.32666
PM7_Dipole_Debye	21.00213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.436
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	404.55
PM7_COSMO_Volue_cubic_ang	463.49
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	7.436
PM7_Energy_Gap_ev	6.404
PM7_Global_Hardness_ev	3.202
PM7_Global_Softness_ev	0.3123048094940662
PM7_Chemical_Potential_ev	-4.234
PM7_Electronigativity_ev	4.234
PM7_Back_Donation_Energy_ev	-0.8005
PM7_Electrophilicity_ev	2.799306058713304
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]pyrrolidine-2-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2CCCC2C(=O)[O-])C
Canonical_SMILES	CCOC(=O)[C@@H]([NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)O)C)CCc1ccccc1
InChI	1/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/f/h21H
InChI_3D	1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/p+1/t14-,16-,17-/m0/s1
AuxInfo	1/1/N:14,15,18,1,2,3,10,4,5,11,16,17,12,19,6,20,13,8,7,9,22,21,24,23,26,25,27/E:(5,6)(8,9)(24,25)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;;s6;s16;s14;s8s15;s9s17;s8s12s13;s19s20;d7;d8;d9;s7;s9s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;/rC:3.1284,9.1178,0;3.6322,8.254,0;2.1284,9.1192,0;3.131,7.3827,0;1.6271,8.2479,0;2.1259,7.3752,0;2.9108,.2372,0;.4993,2.5426,0;-.237,5.2735,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.8358,5.7696,0;-1.2343,3.54,0;1.6272,6.5084,0;1.1285,5.6416,0;-1.969,5.2709,0;-.3675,3.0413,0;.6298,4.7749,0;.5008,1.5426,0;.1312,3.9081,0;3.0136,-.7575,0;1.3645,3.0439,0;-.2385,6.2735,0;3.7208,.8236,0;-1.1022,4.7722,0;3.3777,9.5512,0;4.1322,8.2555,0;1.8783,9.5522,0;3.3829,6.9508,0;1.1271,8.2486,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.5865,6.203,0;-3.2692,6.0189,0;-3.0851,5.3362,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;2.0606,6.2591,0;1.1938,6.7578,0;1.5619,5.3923,0;.6951,5.891,0;-1.7197,5.7043,0;-2.2183,4.8375,0;-.6169,2.6079,0;1.0632,4.5255,0;-.3022,4.1574,0;.5646,3.6587,0;
Duplicates	DB00584_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00584_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00584_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00584_p7.sdf