CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04206_p7 (4514)

Formula C₁₀H₁₁N₃O₂

MW 205.22

InChIKey SNLOIIPRZGMRAB-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.29

logP -0.1995

PSA 93.62

MR 56.4106

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.70522

PM7_Total_Energy_ev -2524.79079

PM7_Electronic_Energy_ev -14752.95613

PM7_Dipole_Debye 10.29245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 223.47

PM7_COSMO_Volue_cubic_ang 238.69

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -5.199

PM7_Electronigativity_ev 5.199

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 3.272348789346247

OPENEYE_Name (2~{S})-2-azaniumyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)propanoate

SMILES c1cc2c(c[nH]c2nc1)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H]([NH3+])Cc1c[nH]c2c1cccn2

InChI 1/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/f/h11,13H

InChI_3D 1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,9,4,6,5,10,7,8,13,11,12,14,15/E:(14,15)/F:m/E:m/rA:26cCCCCCCCCCCNNN+OO-HHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;;s6;s8s9;d3s7;s4s7;s10;d8;s8;s1;s2;s3;s4;s9;s9;s10;s12;s13;s13;s13;/rC:;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;4.2629,1.904,0;3.0028,1.262,0;3.3119,2.2131,0;.868,-1.5037,0;2.6938,-1.3184,0;3.6209,3.1641,0;4.4708,.9259,0;5.0061,2.5731,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8364,2.3676,0;2.8483,-1.7939,0;3.1454,3.3187,0;4.0965,3.0096,0;3.7755,3.6397,0;

Duplicates DB04206_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04206_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04206_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04206_p7.sdf

Formula	C₁₀H₁₁N₃O₂
MW	205.22
InChIKey	SNLOIIPRZGMRAB-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.29
logP	-0.1995
PSA	93.62
MR	56.4106
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.70522
PM7_Total_Energy_ev	-2524.79079
PM7_Electronic_Energy_ev	-14752.95613
PM7_Dipole_Debye	10.29245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	223.47
PM7_COSMO_Volue_cubic_ang	238.69
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-5.199
PM7_Electronigativity_ev	5.199
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	3.272348789346247
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)propanoate
SMILES	c1cc2c(c[nH]c2nc1)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])Cc1c[nH]c2c1cccn2
InChI	1/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/f/h11,13H
InChI_3D	1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,9,4,6,5,10,7,8,13,11,12,14,15/E:(14,15)/F:m/E:m/rA:26cCCCCCCCCCCNNN+OO-HHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;;s6;s8s9;d3s7;s4s7;s10;d8;s8;s1;s2;s3;s4;s9;s9;s10;s12;s13;s13;s13;/rC:;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;4.2629,1.904,0;3.0028,1.262,0;3.3119,2.2131,0;.868,-1.5037,0;2.6938,-1.3184,0;3.6209,3.1641,0;4.4708,.9259,0;5.0061,2.5731,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8364,2.3676,0;2.8483,-1.7939,0;3.1454,3.3187,0;4.0965,3.0096,0;3.7755,3.6397,0;
Duplicates	DB04206_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04206_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04206_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04206_p7.sdf