CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08272_p0 (7849)

Formula C₁₆H₁₇NO₄

MW 287.31

InChIKey YDWIUFASTTZKNI-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.64

logP 2.5854

PSA 100.62

MR 79.2

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.80525

PM7_Total_Energy_ev -3562.72257

PM7_Electronic_Energy_ev -24799.39984

PM7_Dipole_Debye 1.31808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 304.54

PM7_COSMO_Volue_cubic_ang 347.14

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 2.9386002579589783

OPENEYE_Name (2~{R},4~{S})-2-amino-4-(2-naphthylmethyl)pentanedioic acid

SMILES c1ccc2cc(ccc2c1)CC(C(=O)O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](C[C@H](C(=O)O)N)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)/f/h18,20H

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)/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:1,2,3,4,6,5,7,13,14,10,8,9,15,16,11,12,17,20,18,21,19/rA:38cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;s20;s21;/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;4.705,2.8743,0;7.803,3.5091,0;4.3394,1.5081,0;6.0712,2.5086,0;5.2053,2.0084,0;6.9371,3.0088,0;7.4373,2.1429,0;3.705,2.874,0;8.6691,3.0093,0;5.2048,3.7404,0;7.8027,4.5091,0;-.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;4.5895,1.0752,0;4.0893,1.9411,0;5.8211,2.9415,0;6.3213,2.0757,0;5.4554,1.5754,0;6.6869,3.4418,0;7.1874,1.7099,0;7.9373,2.1431,0;4.9547,4.1734,0;8.2356,4.7592,0;

Duplicates DB08272_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08272_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08272_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08272_p0.sdf

Formula	C₁₆H₁₇NO₄
MW	287.31
InChIKey	YDWIUFASTTZKNI-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.64
logP	2.5854
PSA	100.62
MR	79.2
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.80525
PM7_Total_Energy_ev	-3562.72257
PM7_Electronic_Energy_ev	-24799.39984
PM7_Dipole_Debye	1.31808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	304.54
PM7_COSMO_Volue_cubic_ang	347.14
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	2.9386002579589783
OPENEYE_Name	(2~{R},4~{S})-2-amino-4-(2-naphthylmethyl)pentanedioic acid
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](C[C@H](C(=O)O)N)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)/f/h18,20H
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)/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:1,2,3,4,6,5,7,13,14,10,8,9,15,16,11,12,17,20,18,21,19/rA:38cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;s20;s21;/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;4.705,2.8743,0;7.803,3.5091,0;4.3394,1.5081,0;6.0712,2.5086,0;5.2053,2.0084,0;6.9371,3.0088,0;7.4373,2.1429,0;3.705,2.874,0;8.6691,3.0093,0;5.2048,3.7404,0;7.8027,4.5091,0;-.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;4.5895,1.0752,0;4.0893,1.9411,0;5.8211,2.9415,0;6.3213,2.0757,0;5.4554,1.5754,0;6.6869,3.4418,0;7.1874,1.7099,0;7.9373,2.1431,0;4.9547,4.1734,0;8.2356,4.7592,0;
Duplicates	DB08272_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08272_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08272_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08272_p0.sdf