CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03992_p7 (4282)

Formula C₁₀H₁₂N₂O₃

MW 208.22

InChIKey BMHTVISVLHMFTC-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 2

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 -2.04

logP -0.4976

PSA 94.04

MR 54.7891

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.34932

PM7_Total_Energy_ev -2648.19644

PM7_Electronic_Energy_ev -15073.27493

PM7_Dipole_Debye 12.34551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 233.39

PM7_COSMO_Volue_cubic_ang 242.51

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -5.281

PM7_Electronigativity_ev 5.281

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 3.464467204968944

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

SMILES c1ccc(cc1)C(=O)NCC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)CNC(=O)c1ccccc1

InChI 1/C10H12N2O3/c11-8(10(14)15)6-12-9(13)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)/f/h11-12H

InChI_3D 1S/C10H12N2O3/c11-8(10(14)15)6-12-9(13)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,13,14,15/E:(2,3)(4,5)(14,15)/F:m/E:m/rA:27cCCCCCCCCCCN+NOOO-HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;s10;s7s9;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s12;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.134,5.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,3.5104,0;.866,3.5104,0;.634,4.6444,0;.634,6.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.299,3.2604,0;-.866,7.0104,0;

Duplicates DB03992_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03992_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03992_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03992_p7.sdf

Formula	C₁₀H₁₂N₂O₃
MW	208.22
InChIKey	BMHTVISVLHMFTC-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	2
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	-2.04
logP	-0.4976
PSA	94.04
MR	54.7891
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.34932
PM7_Total_Energy_ev	-2648.19644
PM7_Electronic_Energy_ev	-15073.27493
PM7_Dipole_Debye	12.34551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	233.39
PM7_COSMO_Volue_cubic_ang	242.51
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-5.281
PM7_Electronigativity_ev	5.281
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	3.464467204968944
OPENEYE_Name	(2~{S})-2-azaniumyl-3-benzamido-propanoate
SMILES	c1ccc(cc1)C(=O)NCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CNC(=O)c1ccccc1
InChI	1/C10H12N2O3/c11-8(10(14)15)6-12-9(13)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)/f/h11-12H
InChI_3D	1S/C10H12N2O3/c11-8(10(14)15)6-12-9(13)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,13,14,15/E:(2,3)(4,5)(14,15)/F:m/E:m/rA:27cCCCCCCCCCCN+NOOO-HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;s10;s7s9;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s12;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.134,5.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,3.5104,0;.866,3.5104,0;.634,4.6444,0;.634,6.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.299,3.2604,0;-.866,7.0104,0;
Duplicates	DB03992_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03992_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03992_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03992_p7.sdf