CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00722_p0 (804)

Formula C₂₁H₃₁N₃O₅

MW 405.49

InChIKey RLAWWYSOJDYHDC-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.11

logP 2.2643

PSA 132.96

MR 112.656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.04829

PM7_Total_Energy_ev -5034.16534

PM7_Electronic_Energy_ev -43226.72569

PM7_Dipole_Debye 5.99522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev 0.238

PM7_COSMO_Area_square_ang 439.8

PM7_COSMO_Volue_cubic_ang 512.94

PM7_Electron_Affinity_ev -0.238

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 9.792

PM7_Global_Hardness_ev 4.896

PM7_Global_Softness_ev 0.2042483660130719

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.224

PM7_Electrophilicity_ev 2.2157847222222222

OPENEYE_Name (2~{S})-1-[(2~{S})-6-amino-2-[[(1~{S})-1-carboxy-3-phenyl-propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)CCC(C(=O)O)NC(C(=O)N2CCCC2C(=O)O)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1

InChI 1/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1

AuxInfo 1/1/N:1,2,3,16,17,10,4,5,18,11,14,15,19,12,6,20,21,13,8,9,7,23,24,22,26,27,29,25,28/E:(2,3)(7,8)(26,27)(28,29)/F:1,2,3,16,17,10,4,5,18,11,14,15,19,12,6,20,21,13,8,9,7,23,24,22,26,29,27,28,25/E:(2,3)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s6;s14;;s16;s16;s17;s8s18;s9s15;s8s12s13;s19;s20s21;d7;d8;d9;s7;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s24;s28;s29;/rC:-6.4349,.5268,0;-5.5695,.0256,0;-6.4393,1.5268,0;-4.6997,.5295,0;-5.5695,2.0307,0;-4.6953,1.5347,0;2.9108,.2372,0;.4993,2.5426,0;-2.6009,3.9039,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.8301,2.036,0;-2.9648,2.5373,0;.6298,4.7749,0;1.1285,5.6416,0;.1312,3.9081,0;1.6272,6.5084,0;-.3675,3.0413,0;-2.0996,3.0386,0;.5008,1.5426,0;2.1259,7.3752,0;-1.2343,3.54,0;3.0136,-.7575,0;1.3645,3.0439,0;-3.6009,3.9024,0;3.7208,.8236,0;-2.1022,4.7707,0;-6.8675,.2761,0;-5.5695,-.4744,0;-6.8731,1.7755,0;-4.2671,.2789,0;-5.5718,2.5307,0;.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;-3.5794,1.6034,0;-4.0807,2.4686,0;-2.7142,2.1047,0;-3.2155,2.9699,0;.1964,5.0242,0;1.0632,4.5255,0;1.5619,5.3923,0;.6951,5.891,0;-.3022,4.1574,0;.5646,3.6587,0;2.0606,6.2591,0;1.1938,6.7578,0;-.6169,2.6079,0;-1.8489,2.606,0;2.6259,7.376,0;1.8752,7.8078,0;-1.2351,4.0399,0;3.6694,1.321,0;-2.3529,5.2033,0;

Duplicates DB00722_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00722_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00722_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00722_p0.sdf

Formula	C₂₁H₃₁N₃O₅
MW	405.49
InChIKey	RLAWWYSOJDYHDC-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.11
logP	2.2643
PSA	132.96
MR	112.656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.04829
PM7_Total_Energy_ev	-5034.16534
PM7_Electronic_Energy_ev	-43226.72569
PM7_Dipole_Debye	5.99522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	0.238
PM7_COSMO_Area_square_ang	439.8
PM7_COSMO_Volue_cubic_ang	512.94
PM7_Electron_Affinity_ev	-0.238
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	9.792
PM7_Global_Hardness_ev	4.896
PM7_Global_Softness_ev	0.2042483660130719
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.224
PM7_Electrophilicity_ev	2.2157847222222222
OPENEYE_Name	(2~{S})-1-[(2~{S})-6-amino-2-[[(1~{S})-1-carboxy-3-phenyl-propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)CCC(C(=O)O)NC(C(=O)N2CCCC2C(=O)O)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1
InChI	1/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
AuxInfo	1/1/N:1,2,3,16,17,10,4,5,18,11,14,15,19,12,6,20,21,13,8,9,7,23,24,22,26,27,29,25,28/E:(2,3)(7,8)(26,27)(28,29)/F:1,2,3,16,17,10,4,5,18,11,14,15,19,12,6,20,21,13,8,9,7,23,24,22,26,29,27,28,25/E:(2,3)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s6;s14;;s16;s16;s17;s8s18;s9s15;s8s12s13;s19;s20s21;d7;d8;d9;s7;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s24;s28;s29;/rC:-6.4349,.5268,0;-5.5695,.0256,0;-6.4393,1.5268,0;-4.6997,.5295,0;-5.5695,2.0307,0;-4.6953,1.5347,0;2.9108,.2372,0;.4993,2.5426,0;-2.6009,3.9039,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.8301,2.036,0;-2.9648,2.5373,0;.6298,4.7749,0;1.1285,5.6416,0;.1312,3.9081,0;1.6272,6.5084,0;-.3675,3.0413,0;-2.0996,3.0386,0;.5008,1.5426,0;2.1259,7.3752,0;-1.2343,3.54,0;3.0136,-.7575,0;1.3645,3.0439,0;-3.6009,3.9024,0;3.7208,.8236,0;-2.1022,4.7707,0;-6.8675,.2761,0;-5.5695,-.4744,0;-6.8731,1.7755,0;-4.2671,.2789,0;-5.5718,2.5307,0;.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;-3.5794,1.6034,0;-4.0807,2.4686,0;-2.7142,2.1047,0;-3.2155,2.9699,0;.1964,5.0242,0;1.0632,4.5255,0;1.5619,5.3923,0;.6951,5.891,0;-.3022,4.1574,0;.5646,3.6587,0;2.0606,6.2591,0;1.1938,6.7578,0;-.6169,2.6079,0;-1.8489,2.606,0;2.6259,7.376,0;1.8752,7.8078,0;-1.2351,4.0399,0;3.6694,1.321,0;-2.3529,5.2033,0;
Duplicates	DB00722_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00722_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00722_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00722_p0.sdf