CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01766_p7 (2000)

Formula C₁₃H₁₃NO₂

MW 215.25

InChIKey JPZXHKDZASGCLU-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 1.0774

PSA 64.94

MR 64.2649

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.92567

PM7_Total_Energy_ev -2548.17188

PM7_Electronic_Energy_ev -15468.26122

PM7_Dipole_Debye 11.4772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -1.34

PM7_COSMO_Area_square_ang 243.69

PM7_COSMO_Volue_cubic_ang 260.83

PM7_Electron_Affinity_ev 1.34

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -5.2925

PM7_Electronigativity_ev 5.2925

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 3.543397375079064

OPENEYE_Name (2~{S})-2-azaniumyl-3-(2-naphthyl)propanoate

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

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

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/h14H

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)/p+1/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:m/E:m/rA:29cCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHH/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;s14;/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;5.2057,.2763,0;6.7055,1.1427,0;-.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;4.9552,2.4413,0;5.8211,2.9415,0;6.3213,2.0757,0;6.5041,2.7587,0;

Duplicates DB01766_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01766_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01766_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01766_p7.sdf

Formula	C₁₃H₁₃NO₂
MW	215.25
InChIKey	JPZXHKDZASGCLU-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	1.0774
PSA	64.94
MR	64.2649
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.92567
PM7_Total_Energy_ev	-2548.17188
PM7_Electronic_Energy_ev	-15468.26122
PM7_Dipole_Debye	11.4772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-1.34
PM7_COSMO_Area_square_ang	243.69
PM7_COSMO_Volue_cubic_ang	260.83
PM7_Electron_Affinity_ev	1.34
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-5.2925
PM7_Electronigativity_ev	5.2925
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	3.543397375079064
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(2-naphthyl)propanoate
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1ccc2c(c1)cccc2)[NH3+]
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/h14H
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)/p+1/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:m/E:m/rA:29cCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHH/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;s14;/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;5.2057,.2763,0;6.7055,1.1427,0;-.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;4.9552,2.4413,0;5.8211,2.9415,0;6.3213,2.0757,0;6.5041,2.7587,0;
Duplicates	DB01766_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01766_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01766_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01766_p7.sdf