CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02286_p0 (2549)

Formula C₁₁H₁₃N₃O₂

MW 219.24

InChIKey JUDQOTGDEFNIKF-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 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.83

logP 1.986

PSA 105.13

MR 61.7623

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.39253

PM7_Total_Energy_ev -2675.96811

PM7_Electronic_Energy_ev -16697.86172

PM7_Dipole_Debye 1.41426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.889

PM7_LUMO_Energy_ev 0.109

PM7_COSMO_Area_square_ang 236.21

PM7_COSMO_Volue_cubic_ang 262

PM7_Electron_Affinity_ev -0.109

PM7_Ionization_Energy_ev 7.889

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -3.89

PM7_Electronigativity_ev 3.89

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 1.8919854963740936

OPENEYE_Name (2~{S})-2-amino-3-(4-amino-1~{H}-indol-3-yl)propanoic acid

SMILES c1cc2c(c(c[nH]2)CC(C(=O)O)N)c(c1)N

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1c(N)ccc2)N

InChI 1/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/f/h15H

InChI_3D 1S/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/t8-/m0/s1

AuxInfo 1/1/N:1,3,2,10,4,6,8,11,7,5,9,13,14,12,15,16/E:(15,16)/F:1,3,2,10,4,6,8,11,7,5,9,13,14,12,16,15/rA:29cCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9s10;s4s7;s8;s11;d9;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s14;s14;s16;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;.8675,-1.4978,0;3.6207,-3.1657,0;4.4708,-.9275,0;5.0059,-2.5748,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;1.3004,-1.748,0;.4343,-1.7476,0;3.2861,-3.5373,0;4.1098,-3.2697,0;5.4815,-2.4204,0;

Duplicates DB02286_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02286_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02286_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02286_p0.sdf

Formula	C₁₁H₁₃N₃O₂
MW	219.24
InChIKey	JUDQOTGDEFNIKF-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	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.83
logP	1.986
PSA	105.13
MR	61.7623
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.39253
PM7_Total_Energy_ev	-2675.96811
PM7_Electronic_Energy_ev	-16697.86172
PM7_Dipole_Debye	1.41426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.889
PM7_LUMO_Energy_ev	0.109
PM7_COSMO_Area_square_ang	236.21
PM7_COSMO_Volue_cubic_ang	262
PM7_Electron_Affinity_ev	-0.109
PM7_Ionization_Energy_ev	7.889
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-3.89
PM7_Electronigativity_ev	3.89
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	1.8919854963740936
OPENEYE_Name	(2~{S})-2-amino-3-(4-amino-1~{H}-indol-3-yl)propanoic acid
SMILES	c1cc2c(c(c[nH]2)CC(C(=O)O)N)c(c1)N
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1c(N)ccc2)N
InChI	1/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/f/h15H
InChI_3D	1S/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/t8-/m0/s1
AuxInfo	1/1/N:1,3,2,10,4,6,8,11,7,5,9,13,14,12,15,16/E:(15,16)/F:1,3,2,10,4,6,8,11,7,5,9,13,14,12,16,15/rA:29cCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9s10;s4s7;s8;s11;d9;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s14;s14;s16;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;.8675,-1.4978,0;3.6207,-3.1657,0;4.4708,-.9275,0;5.0059,-2.5748,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;1.3004,-1.748,0;.4343,-1.7476,0;3.2861,-3.5373,0;4.1098,-3.2697,0;5.4815,-2.4204,0;
Duplicates	DB02286_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02286_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02286_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02286_p0.sdf