CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02057_p0_t1 (2313)

Formula C₇H₁₀N₂O₄

MW 186.17

InChIKey UUDAMDVQRQNNHZ-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.31

logP -1.4861

PSA 110.94

MR 44.6116

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.9823

PM7_Total_Energy_ev -2546.4605

PM7_Electronic_Energy_ev -13467.93707

PM7_Dipole_Debye 11.91858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 198.3

PM7_COSMO_Volue_cubic_ang 204

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -5.107

PM7_Electronigativity_ev 5.107

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 3.212792436560729

OPENEYE_Name (2~{S})-2-azaniumyl-3-(5-methyl-3-oxo-isoxazol-4-yl)propanoate

SMILES c1(c(o[nH]c1=O)C)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1c(C)o[nH]c1=O)[NH3+]

InChI 1/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/f/h8-9H

InChI_3D 1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/p+1/t5-/m0/s1

AuxInfo 1/1/N:5,6,2,1,7,3,4,9,8,11,10,12,13/E:(11,12)/F:m/E:m/rA:23cCCCCCCCNN+O-OOOHHHHHHHHHH/rB:d1;s1;;s2;s1;s4s6;s3;s7;s4;d3;d4;s2s8;s5;s5;s5;s6;s6;s7;s8;s9;s9;s9;/rC:;-.3065,.9518,0;1.0015,0,0;-.3694,-2.2053,0;-1.2577,1.2604,0;-.5888,-.8082,0;-1.1777,-1.6165,0;1.3133,.9518,0;-1.7665,-2.4247,0;-.4753,-3.1997,0;1.5883,-.8097,0;.5446,-1.7998,0;.5008,1.5426,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.5818,-1.3221,0;1.789,1.1056,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.061,-2.8289,0;

Duplicates DB02057_p0_t1;DB02057_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02057_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02057_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02057_p0_t1.sdf

Formula	C₇H₁₀N₂O₄
MW	186.17
InChIKey	UUDAMDVQRQNNHZ-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.31
logP	-1.4861
PSA	110.94
MR	44.6116
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.9823
PM7_Total_Energy_ev	-2546.4605
PM7_Electronic_Energy_ev	-13467.93707
PM7_Dipole_Debye	11.91858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	198.3
PM7_COSMO_Volue_cubic_ang	204
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-5.107
PM7_Electronigativity_ev	5.107
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	3.212792436560729
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(5-methyl-3-oxo-isoxazol-4-yl)propanoate
SMILES	c1(c(o[nH]c1=O)C)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1c(C)o[nH]c1=O)[NH3+]
InChI	1/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/f/h8-9H
InChI_3D	1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/p+1/t5-/m0/s1
AuxInfo	1/1/N:5,6,2,1,7,3,4,9,8,11,10,12,13/E:(11,12)/F:m/E:m/rA:23cCCCCCCCNN+O-OOOHHHHHHHHHH/rB:d1;s1;;s2;s1;s4s6;s3;s7;s4;d3;d4;s2s8;s5;s5;s5;s6;s6;s7;s8;s9;s9;s9;/rC:;-.3065,.9518,0;1.0015,0,0;-.3694,-2.2053,0;-1.2577,1.2604,0;-.5888,-.8082,0;-1.1777,-1.6165,0;1.3133,.9518,0;-1.7665,-2.4247,0;-.4753,-3.1997,0;1.5883,-.8097,0;.5446,-1.7998,0;.5008,1.5426,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.5818,-1.3221,0;1.789,1.1056,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.061,-2.8289,0;
Duplicates	DB02057_p0_t1;DB02057_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02057_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02057_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02057_p0_t1.sdf