CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06045_p0 (5633)

Formula C₁₃H₂₁N₃O₆

MW 315.33

InChIKey BUSXWGRAOZQTEY-SQDGHYOPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.09

logP -0.2105

PSA 150.03

MR 78.7927

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.43775

PM7_Total_Energy_ev -4212.36069

PM7_Electronic_Energy_ev -31416.51059

PM7_Dipole_Debye 6.46323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev 0.206

PM7_COSMO_Area_square_ang 312.91

PM7_COSMO_Volue_cubic_ang 375.85

PM7_Electron_Affinity_ev -0.206

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 10.009

PM7_Global_Hardness_ev 5.0045

PM7_Global_Softness_ev 0.1998201618543311

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -1.251125

PM7_Electrophilicity_ev 2.3004897841942253

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-(2-aminoacetyl)-2-methyl-pyrrolidine-2-carbonyl]amino]pentanedioic acid

SMILES C(=O)(C1(CCCN1C(=O)CN)C)NC(C(=O)O)CCC(=O)O

Canonical_SMILES NCC(=O)N1CCC[C@@]1(C)C(=O)N[C@H](C(=O)O)CCC(=O)O

InChI 1/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/f/h15,18,20H

InChI_3D 1S/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/t8-,13-/m0/s1

AuxInfo 1/1/N:9,5,12,11,6,7,10,13,2,3,4,1,8,15,16,14,18,19,21,20,22,17/E:(18,19)(20,21)/F:9,5,12,11,6,7,10,13,2,3,4,1,8,15,16,14,18,21,19,22,20,17/rA:43cCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s8;s2;s3;s11;s4s12;s2s7s8;s10;s1s13;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s21;s22;/rC:2.9108,.2372,0;.4993,2.5426,0;6.6649,-2.3908,0;3.5181,-2.0786,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.8142,1.8173,0;-.3675,3.0413,0;5.7521,-1.9824,0;4.8392,-1.5741,0;3.9264,-1.1658,0;.5008,1.5426,0;-1.2343,3.54,0;3.0136,-.7575,0;3.7208,.8236,0;1.3645,3.0439,0;7.4749,-1.8044,0;4.1045,-2.8887,0;6.7677,-3.3855,0;2.5234,-2.1814,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;-.6169,2.6079,0;-.1182,3.4747,0;5.9562,-1.526,0;5.5479,-2.4389,0;5.0434,-1.1177,0;4.6351,-2.0305,0;4.1306,-.7094,0;-1.6669,3.2893,0;-1.2351,4.0399,0;2.6085,-1.0507,0;7.2241,-3.5896,0;2.3192,-2.6378,0;

Duplicates DB06045_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06045_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06045_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06045_p0.sdf

Formula	C₁₃H₂₁N₃O₆
MW	315.33
InChIKey	BUSXWGRAOZQTEY-SQDGHYOPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.09
logP	-0.2105
PSA	150.03
MR	78.7927
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.43775
PM7_Total_Energy_ev	-4212.36069
PM7_Electronic_Energy_ev	-31416.51059
PM7_Dipole_Debye	6.46323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	0.206
PM7_COSMO_Area_square_ang	312.91
PM7_COSMO_Volue_cubic_ang	375.85
PM7_Electron_Affinity_ev	-0.206
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	10.009
PM7_Global_Hardness_ev	5.0045
PM7_Global_Softness_ev	0.1998201618543311
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-1.251125
PM7_Electrophilicity_ev	2.3004897841942253
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-(2-aminoacetyl)-2-methyl-pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILES	C(=O)(C1(CCCN1C(=O)CN)C)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	NCC(=O)N1CCC[C@@]1(C)C(=O)N[C@H](C(=O)O)CCC(=O)O
InChI	1/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/f/h15,18,20H
InChI_3D	1S/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/t8-,13-/m0/s1
AuxInfo	1/1/N:9,5,12,11,6,7,10,13,2,3,4,1,8,15,16,14,18,19,21,20,22,17/E:(18,19)(20,21)/F:9,5,12,11,6,7,10,13,2,3,4,1,8,15,16,14,18,21,19,22,20,17/rA:43cCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s8;s2;s3;s11;s4s12;s2s7s8;s10;s1s13;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s21;s22;/rC:2.9108,.2372,0;.4993,2.5426,0;6.6649,-2.3908,0;3.5181,-2.0786,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.8142,1.8173,0;-.3675,3.0413,0;5.7521,-1.9824,0;4.8392,-1.5741,0;3.9264,-1.1658,0;.5008,1.5426,0;-1.2343,3.54,0;3.0136,-.7575,0;3.7208,.8236,0;1.3645,3.0439,0;7.4749,-1.8044,0;4.1045,-2.8887,0;6.7677,-3.3855,0;2.5234,-2.1814,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;-.6169,2.6079,0;-.1182,3.4747,0;5.9562,-1.526,0;5.5479,-2.4389,0;5.0434,-1.1177,0;4.6351,-2.0305,0;4.1306,-.7094,0;-1.6669,3.2893,0;-1.2351,4.0399,0;2.6085,-1.0507,0;7.2241,-3.5896,0;2.3192,-2.6378,0;
Duplicates	DB06045_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06045_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06045_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06045_p0.sdf