CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08272_p7 (7850)

Formula C₁₆H₁₆NO₄

MW 286.31

InChIKey YDWIUFASTTZKNI-DCUCXLSQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 1.1683

PSA 102.24

MR 80.4577

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.94575

PM7_Total_Energy_ev -3550.93906

PM7_Electronic_Energy_ev -24539.81298

PM7_Dipole_Debye 12.77562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.093

PM7_LUMO_Energy_ev 1.491

PM7_COSMO_Area_square_ang 294.23

PM7_COSMO_Volue_cubic_ang 336.88

PM7_Electron_Affinity_ev -1.491

PM7_Ionization_Energy_ev 6.093

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -2.301

PM7_Electronigativity_ev 2.301

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 0.6981277689873417

OPENEYE_Name (2~{R},4~{S})-2-azaniumyl-4-(2-naphthylmethyl)pentanedioate

SMILES c1ccc2cc(ccc2c1)CC(C(=O)[O-])CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](C[C@H](C(=O)O)[NH3+])Cc1ccc2c(c1)cccc2

InChI 1/C16H17NO4/c17-14(16(20)21)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13-14H,8-9,17H2,(H,18,19)(H,20,21)/p-1/fC16H16NO4/h17H/q-1

InChI_3D 1S/C16H17NO4/c17-14(16(20)21)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13-14H,8-9,17H2,(H,18,19)(H,20,21)/p+1/t13-,14+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,7,13,14,10,8,9,15,16,11,12,17,18,20,19,21/E:(18,19)(20,21)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s10;;s11s13s14;s12s14;s16;d11;d12;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.7055,1.1425,0;6.4368,3.8747,0;4.3394,1.5081,0;6.0712,2.5086,0;5.2053,2.0084,0;6.9371,3.0088,0;7.803,3.5091,0;5.2057,.2763,0;5.4368,3.8745,0;6.7055,1.1427,0;6.9366,4.7409,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.0893,1.9411,0;4.5895,1.0752,0;6.3213,2.0757,0;5.8211,2.9415,0;4.9552,2.4413,0;7.1872,2.5759,0;8.0531,3.0761,0;7.5528,3.942,0;8.2359,3.7592,0;

Duplicates DB08272_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08272_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08272_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08272_p7.sdf

Formula	C₁₆H₁₆NO₄
MW	286.31
InChIKey	YDWIUFASTTZKNI-DCUCXLSQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	1.1683
PSA	102.24
MR	80.4577
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.94575
PM7_Total_Energy_ev	-3550.93906
PM7_Electronic_Energy_ev	-24539.81298
PM7_Dipole_Debye	12.77562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.093
PM7_LUMO_Energy_ev	1.491
PM7_COSMO_Area_square_ang	294.23
PM7_COSMO_Volue_cubic_ang	336.88
PM7_Electron_Affinity_ev	-1.491
PM7_Ionization_Energy_ev	6.093
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-2.301
PM7_Electronigativity_ev	2.301
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	0.6981277689873417
OPENEYE_Name	(2~{R},4~{S})-2-azaniumyl-4-(2-naphthylmethyl)pentanedioate
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](C[C@H](C(=O)O)[NH3+])Cc1ccc2c(c1)cccc2
InChI	1/C16H17NO4/c17-14(16(20)21)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13-14H,8-9,17H2,(H,18,19)(H,20,21)/p-1/fC16H16NO4/h17H/q-1
InChI_3D	1S/C16H17NO4/c17-14(16(20)21)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13-14H,8-9,17H2,(H,18,19)(H,20,21)/p+1/t13-,14+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,13,14,10,8,9,15,16,11,12,17,18,20,19,21/E:(18,19)(20,21)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s10;;s11s13s14;s12s14;s16;d11;d12;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.7055,1.1425,0;6.4368,3.8747,0;4.3394,1.5081,0;6.0712,2.5086,0;5.2053,2.0084,0;6.9371,3.0088,0;7.803,3.5091,0;5.2057,.2763,0;5.4368,3.8745,0;6.7055,1.1427,0;6.9366,4.7409,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.0893,1.9411,0;4.5895,1.0752,0;6.3213,2.0757,0;5.8211,2.9415,0;4.9552,2.4413,0;7.1872,2.5759,0;8.0531,3.0761,0;7.5528,3.942,0;8.2359,3.7592,0;
Duplicates	DB08272_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08272_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08272_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08272_p7.sdf