CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01766_p0 (1999)

Formula C₁₃H₁₃NO₂

MW 215.25

InChIKey JPZXHKDZASGCLU-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP 2.4945

PSA 63.32

MR 63.0072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.84002

PM7_Total_Energy_ev -2549.03191

PM7_Electronic_Energy_ev -15656.51642

PM7_Dipole_Debye 2.64933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 243.13

PM7_COSMO_Volue_cubic_ang 264.87

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 2.951041451592597

OPENEYE_Name (2~{S})-2-amino-3-(2-naphthyl)propanoic acid

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

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

InChI 1/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/f/h15H

InChI_3D 1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,7,12,10,8,9,13,11,14,15,16/E:(15,16)/F:1,2,3,4,6,5,7,12,10,8,9,13,11,14,16,15/rA:29cCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10;s11s12;s13;d11;s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s14;s14;s16;/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;4.3394,1.5081,0;5.2053,2.0084,0;6.0712,2.5086,0;6.7055,1.1427,0;5.2057,.2763,0;-.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;4.9552,2.4413,0;6.5043,2.2587,0;6.071,3.0086,0;5.4559,-.1566,0;

Duplicates DB01766_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01766_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01766_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01766_p0.sdf

Formula	C₁₃H₁₃NO₂
MW	215.25
InChIKey	JPZXHKDZASGCLU-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	2.4945
PSA	63.32
MR	63.0072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.84002
PM7_Total_Energy_ev	-2549.03191
PM7_Electronic_Energy_ev	-15656.51642
PM7_Dipole_Debye	2.64933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	243.13
PM7_COSMO_Volue_cubic_ang	264.87
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	2.951041451592597
OPENEYE_Name	(2~{S})-2-amino-3-(2-naphthyl)propanoic acid
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1ccc2c(c1)cccc2)N
InChI	1/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,12,10,8,9,13,11,14,15,16/E:(15,16)/F:1,2,3,4,6,5,7,12,10,8,9,13,11,14,16,15/rA:29cCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10;s11s12;s13;d11;s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s14;s14;s16;/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;4.3394,1.5081,0;5.2053,2.0084,0;6.0712,2.5086,0;6.7055,1.1427,0;5.2057,.2763,0;-.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;4.9552,2.4413,0;6.5043,2.2587,0;6.071,3.0086,0;5.4559,-.1566,0;
Duplicates	DB01766_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01766_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01766_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01766_p0.sdf