CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00722_p7 (805)

Formula C₂₁H₃₁N₃O₅

MW 405.49

InChIKey RLAWWYSOJDYHDC-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 63

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 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.69

logP -0.5699

PSA 139.16

MR 115.171

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.79479

PM7_Total_Energy_ev -5030.69986

PM7_Electronic_Energy_ev -43515.24192

PM7_Dipole_Debye 22.9402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.283

PM7_LUMO_Energy_ev -1.754

PM7_COSMO_Area_square_ang 430.07

PM7_COSMO_Volue_cubic_ang 507.1

PM7_Electron_Affinity_ev 1.754

PM7_Ionization_Energy_ev 7.283

PM7_Energy_Gap_ev 5.529

PM7_Global_Hardness_ev 2.7645

PM7_Global_Softness_ev 0.36172906493036716

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -0.691125

PM7_Electrophilicity_ev 3.692682627961657

OPENEYE_Name (2~{S})-1-[(2~{S})-6-azaniumyl-2-[[(1~{S})-1-carboxylato-3-phenyl-propyl]ammonio]hexanoyl]pyrrolidine-2-carboxylate

SMILES c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2CCCC2C(=O)[O-])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[NH2+][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/h22-23H

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)/p+2/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:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNN+N+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s24;/rC:-6.4441,6.5372,0;-6.4454,5.5372,0;-5.5802,7.041,0;-5.5741,5.0359,0;-4.7089,6.5398,0;-4.7015,5.5347,0;2.9108,.2372,0;.4993,2.5426,0;-2.5998,3.1718,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.8347,5.036,0;-2.9679,4.5373,0;.6298,4.7749,0;1.1285,5.6416,0;.1312,3.9081,0;1.6272,6.5084,0;-.3675,3.0413,0;-2.1011,4.0386,0;.5008,1.5426,0;2.1259,7.3752,0;-1.2343,3.54,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.0984,2.3066,0;3.7208,.8236,0;-3.5998,3.1703,0;-6.8774,6.7865,0;-6.8784,5.2871,0;-5.5817,7.541,0;-5.5748,4.5359,0;-4.277,6.7917,0;.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;-4.084,4.6026,0;-3.5853,5.4694,0;-3.2172,4.1039,0;-2.7185,4.9707,0;1.0632,4.5255,0;.1964,5.0242,0;.6951,5.891,0;1.5619,5.3923,0;-.3022,4.1574,0;.5646,3.6587,0;1.1938,6.7578,0;2.0606,6.2591,0;-.6169,2.6079,0;-1.8518,4.472,0;1.6925,7.6246,0;2.5593,7.1259,0;-.985,3.9733,0;2.3752,7.8086,0;-1.4836,3.1066,0;

Duplicates DB00722_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00722_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00722_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00722_p7.sdf

Formula	C₂₁H₃₁N₃O₅
MW	405.49
InChIKey	RLAWWYSOJDYHDC-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	63
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	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.69
logP	-0.5699
PSA	139.16
MR	115.171
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.79479
PM7_Total_Energy_ev	-5030.69986
PM7_Electronic_Energy_ev	-43515.24192
PM7_Dipole_Debye	22.9402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.283
PM7_LUMO_Energy_ev	-1.754
PM7_COSMO_Area_square_ang	430.07
PM7_COSMO_Volue_cubic_ang	507.1
PM7_Electron_Affinity_ev	1.754
PM7_Ionization_Energy_ev	7.283
PM7_Energy_Gap_ev	5.529
PM7_Global_Hardness_ev	2.7645
PM7_Global_Softness_ev	0.36172906493036716
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-0.691125
PM7_Electrophilicity_ev	3.692682627961657
OPENEYE_Name	(2~{S})-1-[(2~{S})-6-azaniumyl-2-[[(1~{S})-1-carboxylato-3-phenyl-propyl]ammonio]hexanoyl]pyrrolidine-2-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2CCCC2C(=O)[O-])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[NH2+][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/h22-23H
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)/p+2/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:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNN+N+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s24;/rC:-6.4441,6.5372,0;-6.4454,5.5372,0;-5.5802,7.041,0;-5.5741,5.0359,0;-4.7089,6.5398,0;-4.7015,5.5347,0;2.9108,.2372,0;.4993,2.5426,0;-2.5998,3.1718,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.8347,5.036,0;-2.9679,4.5373,0;.6298,4.7749,0;1.1285,5.6416,0;.1312,3.9081,0;1.6272,6.5084,0;-.3675,3.0413,0;-2.1011,4.0386,0;.5008,1.5426,0;2.1259,7.3752,0;-1.2343,3.54,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.0984,2.3066,0;3.7208,.8236,0;-3.5998,3.1703,0;-6.8774,6.7865,0;-6.8784,5.2871,0;-5.5817,7.541,0;-5.5748,4.5359,0;-4.277,6.7917,0;.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;-4.084,4.6026,0;-3.5853,5.4694,0;-3.2172,4.1039,0;-2.7185,4.9707,0;1.0632,4.5255,0;.1964,5.0242,0;.6951,5.891,0;1.5619,5.3923,0;-.3022,4.1574,0;.5646,3.6587,0;1.1938,6.7578,0;2.0606,6.2591,0;-.6169,2.6079,0;-1.8518,4.472,0;1.6925,7.6246,0;2.5593,7.1259,0;-.985,3.9733,0;2.3752,7.8086,0;-1.4836,3.1066,0;
Duplicates	DB00722_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00722_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00722_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00722_p7.sdf