CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02725_p0 (2999)

Formula C₁₀H₁₆N₂O₂

MW 196.25

InChIKey LAJWZJCOWPUSOA-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.64

logP 1.6486

PSA 89.34

MR 54.3086

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.32571

PM7_Total_Energy_ev -2406.87607

PM7_Electronic_Energy_ev -14401.59275

PM7_Dipole_Debye 2.63277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev 0.522

PM7_COSMO_Area_square_ang 231.77

PM7_COSMO_Volue_cubic_ang 253.71

PM7_Electron_Affinity_ev -0.522

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 10.182

PM7_Global_Hardness_ev 5.091

PM7_Global_Softness_ev 0.19642506383814576

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -1.27275

PM7_Electrophilicity_ev 2.0502613435474366

OPENEYE_Name (2~{S})-2-amino-4-(4-aminocyclohexa-2,5-dien-1-yl)butanoic acid

SMILES C1=CC(C=CC1CCC(C(=O)O)N)N

Canonical_SMILES N[C@H](C(=O)O)CC[C@@H]1C=C[C@H](C=C1)N

InChI 1/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:1,2,8,3,4,9,6,7,10,5,11,12,13,14/E:(1,2)(4,5)(13,14)/F:1,2,8,3,4,9,6,7,10,5,11,12,14,13/E:(1,2)(4,5)/rA:30cCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s2;s3s4;s6;s8;s5s9;s7;s10;d5;s5;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;-.3354,-3.8665,0;;1.735,1.0052,0;-.5954,-1.6456,0;-.9356,-2.586,0;-1.2758,-3.5263,0;2.0807,1.9435,0;-1.616,-4.4667,0;-.1598,-4.851,0;.4294,-3.2223,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.4925,.0863,0;2.2272,.9174,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;-.4654,-2.7561,0;-1.4057,-2.4159,0;-1.7459,-3.3562,0;2.5735,2.0284,0;1.7608,2.3278,0;-1.2938,-4.8491,0;-2.1082,-4.5545,0;.8996,-3.3924,0;

Duplicates DB02725_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02725_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02725_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02725_p0.sdf

Formula	C₁₀H₁₆N₂O₂
MW	196.25
InChIKey	LAJWZJCOWPUSOA-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.64
logP	1.6486
PSA	89.34
MR	54.3086
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.32571
PM7_Total_Energy_ev	-2406.87607
PM7_Electronic_Energy_ev	-14401.59275
PM7_Dipole_Debye	2.63277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	0.522
PM7_COSMO_Area_square_ang	231.77
PM7_COSMO_Volue_cubic_ang	253.71
PM7_Electron_Affinity_ev	-0.522
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	10.182
PM7_Global_Hardness_ev	5.091
PM7_Global_Softness_ev	0.19642506383814576
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-1.27275
PM7_Electrophilicity_ev	2.0502613435474366
OPENEYE_Name	(2~{S})-2-amino-4-(4-aminocyclohexa-2,5-dien-1-yl)butanoic acid
SMILES	C1=CC(C=CC1CCC(C(=O)O)N)N
Canonical_SMILES	N[C@H](C(=O)O)CC[C@@H]1C=C[C@H](C=C1)N
InChI	1/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:1,2,8,3,4,9,6,7,10,5,11,12,13,14/E:(1,2)(4,5)(13,14)/F:1,2,8,3,4,9,6,7,10,5,11,12,14,13/E:(1,2)(4,5)/rA:30cCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s2;s3s4;s6;s8;s5s9;s7;s10;d5;s5;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;-.3354,-3.8665,0;;1.735,1.0052,0;-.5954,-1.6456,0;-.9356,-2.586,0;-1.2758,-3.5263,0;2.0807,1.9435,0;-1.616,-4.4667,0;-.1598,-4.851,0;.4294,-3.2223,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.4925,.0863,0;2.2272,.9174,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;-.4654,-2.7561,0;-1.4057,-2.4159,0;-1.7459,-3.3562,0;2.5735,2.0284,0;1.7608,2.3278,0;-1.2938,-4.8491,0;-2.1082,-4.5545,0;.8996,-3.3924,0;
Duplicates	DB02725_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02725_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02725_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02725_p0.sdf