CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04033 (4330)

Formula C₁₆H₂₀N₂O₅

MW 320.34

InChIKey RSSOZTMMMIWOJB-UCMAGDEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.7057

PSA 95.94

MR 85.8155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.54883

PM7_Total_Energy_ev -4084.974

PM7_Electronic_Energy_ev -29261.55714

PM7_Dipole_Debye 2.04472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.614

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 345.41

PM7_COSMO_Volue_cubic_ang 385.36

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 9.614

PM7_Energy_Gap_ev 9.505

PM7_Global_Hardness_ev 4.7525

PM7_Global_Softness_ev 0.21041557075223566

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -1.188125

PM7_Electrophilicity_ev 2.4864999736980535

OPENEYE_Name (2~{S})-1-[(2~{S})-2-(benzyloxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)N2CCCC2C(=O)O)C

Canonical_SMILES O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)OCc1ccccc1

InChI 1/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/f/h17,20H

InChI_3D 1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1

AuxInfo 1/1/N:14,1,2,3,10,4,5,11,12,15,16,6,13,8,7,9,18,17,20,19,22,21,23/E:(3,4)(6,7)(20,21)/F:14,1,2,3,10,4,5,11,12,15,16,6,13,8,7,9,18,17,20,22,19,21,23/E:(3,4)(6,7)/rA:43cCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;s6;s8s14;s8s12s13;s9s16;d7;d8;d9;s7;s9s15;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s18;s22;/rC:-1.882,9.1102,0;-2.3832,8.2448,0;-.882,9.1146,0;-1.8793,7.375,0;-.378,8.2448,0;-.8741,7.3706,0;2.9108,.2372,0;.4993,2.5426,0;-.3702,4.7733,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;-.3728,6.5054,0;-.3675,3.0413,0;.5008,1.5426,0;.1312,3.9081,0;3.7208,.8236,0;1.3645,3.0439,0;-1.3702,4.7718,0;3.0136,-.7575,0;.1285,5.6401,0;-2.1327,9.5428,0;-2.8832,8.2447,0;-.6333,9.5483,0;-2.1299,6.9424,0;.122,8.2471,0;.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;-1.4836,3.1066,0;-1.6677,3.7893,0;-.985,3.9733,0;-.8054,6.2547,0;.0598,6.756,0;-.6169,2.6079,0;.6312,3.9088,0;3.47,-.9616,0;

Duplicates DB04033

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04033.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04033.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04033.sdf

Formula	C₁₆H₂₀N₂O₅
MW	320.34
InChIKey	RSSOZTMMMIWOJB-UCMAGDEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.7057
PSA	95.94
MR	85.8155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.54883
PM7_Total_Energy_ev	-4084.974
PM7_Electronic_Energy_ev	-29261.55714
PM7_Dipole_Debye	2.04472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.614
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	345.41
PM7_COSMO_Volue_cubic_ang	385.36
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	9.614
PM7_Energy_Gap_ev	9.505
PM7_Global_Hardness_ev	4.7525
PM7_Global_Softness_ev	0.21041557075223566
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-1.188125
PM7_Electrophilicity_ev	2.4864999736980535
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-(benzyloxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)N2CCCC2C(=O)O)C
Canonical_SMILES	O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)OCc1ccccc1
InChI	1/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/f/h17,20H
InChI_3D	1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1
AuxInfo	1/1/N:14,1,2,3,10,4,5,11,12,15,16,6,13,8,7,9,18,17,20,19,22,21,23/E:(3,4)(6,7)(20,21)/F:14,1,2,3,10,4,5,11,12,15,16,6,13,8,7,9,18,17,20,22,19,21,23/E:(3,4)(6,7)/rA:43cCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;s6;s8s14;s8s12s13;s9s16;d7;d8;d9;s7;s9s15;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s18;s22;/rC:-1.882,9.1102,0;-2.3832,8.2448,0;-.882,9.1146,0;-1.8793,7.375,0;-.378,8.2448,0;-.8741,7.3706,0;2.9108,.2372,0;.4993,2.5426,0;-.3702,4.7733,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;-.3728,6.5054,0;-.3675,3.0413,0;.5008,1.5426,0;.1312,3.9081,0;3.7208,.8236,0;1.3645,3.0439,0;-1.3702,4.7718,0;3.0136,-.7575,0;.1285,5.6401,0;-2.1327,9.5428,0;-2.8832,8.2447,0;-.6333,9.5483,0;-2.1299,6.9424,0;.122,8.2471,0;.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;-1.4836,3.1066,0;-1.6677,3.7893,0;-.985,3.9733,0;-.8054,6.2547,0;.0598,6.756,0;-.6169,2.6079,0;.6312,3.9088,0;3.47,-.9616,0;
Duplicates	DB04033
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04033.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04033.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04033.sdf