CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02286_p7 (2550)

Formula C₁₁H₁₃N₃O₂

MW 219.24

InChIKey JUDQOTGDEFNIKF-NDKGDYFDNA-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 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.12

logP 0.5689

PSA 106.75

MR 63.02

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.21417

PM7_Total_Energy_ev -2675.17655

PM7_Electronic_Energy_ev -16811.86865

PM7_Dipole_Debye 12.02325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 231.1

PM7_COSMO_Volue_cubic_ang 254.17

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 2.81185337947375

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

SMILES c1cc2c(c(c[nH]2)CC(C(=O)[O-])[NH3+])c(c1)N

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1c(N)ccc2)[NH3+]

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/h13H

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)/p+1/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:m/E:m/rA:29cCCCCCCCCCCCNNN+OO-HHHHHHHHHHHHH/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;s14;/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;4.4945,-2.619,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;.8675,-1.4978,0;3.8524,-3.879,0;4.7025,-1.6408,0;5.2377,-3.2881,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.759,-2.1314,0;3.71,-1.8224,0;3.0679,-3.0824,0;2.8483,1.7924,0;1.3004,-1.748,0;.4343,-1.7476,0;3.3769,-4.0335,0;4.328,-3.7245,0;4.0069,-4.3546,0;

Duplicates DB02286_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02286_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02286_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02286_p7.sdf

Formula	C₁₁H₁₃N₃O₂
MW	219.24
InChIKey	JUDQOTGDEFNIKF-NDKGDYFDNA-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	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.12
logP	0.5689
PSA	106.75
MR	63.02
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.21417
PM7_Total_Energy_ev	-2675.17655
PM7_Electronic_Energy_ev	-16811.86865
PM7_Dipole_Debye	12.02325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	231.1
PM7_COSMO_Volue_cubic_ang	254.17
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	2.81185337947375
OPENEYE_Name	(2~{S})-3-(4-amino-1~{H}-indol-3-yl)-2-azaniumyl-propanoate
SMILES	c1cc2c(c(c[nH]2)CC(C(=O)[O-])[NH3+])c(c1)N
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1c(N)ccc2)[NH3+]
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/h13H
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)/p+1/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:m/E:m/rA:29cCCCCCCCCCCCNNN+OO-HHHHHHHHHHHHH/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;s14;/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;4.4945,-2.619,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;.8675,-1.4978,0;3.8524,-3.879,0;4.7025,-1.6408,0;5.2377,-3.2881,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.759,-2.1314,0;3.71,-1.8224,0;3.0679,-3.0824,0;2.8483,1.7924,0;1.3004,-1.748,0;.4343,-1.7476,0;3.3769,-4.0335,0;4.328,-3.7245,0;4.0069,-4.3546,0;
Duplicates	DB02286_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02286_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02286_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02286_p7.sdf