CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04152_p7 (4453)

Formula C₁₁H₁₄N₂O₄

MW 238.24

InChIKey HJEPOXZLPHUVFE-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

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 -2.66

logP -0.2272

PSA 110.94

MR 62.0436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.83065

PM7_Total_Energy_ev -3091.4546

PM7_Electronic_Energy_ev -19567.89829

PM7_Dipole_Debye 14.75757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 241.92

PM7_COSMO_Volue_cubic_ang 266.24

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.173384040930469

OPENEYE_Name (2~{S})-2-azaniumyl-3-(3-oxo-7,8-dihydro-6~{H}-cyclohepta[d]isoxazol-4-yl)propanoate

SMILES C1=C(c2c(o[nH]c2=O)CCC1)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](CC1=CCCCc2c1c(=O)[nH]o2)[NH3+]

InChI 1/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/f/h12-13H

InChI_3D 1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/p+1/t7-/m0/s1

AuxInfo 1/1/N:7,9,1,8,10,3,11,4,2,5,6,13,12,14,15,17,16/E:(15,16)/F:m/E:m/rA:31cCCCCCCCCCCCNN+OOOO-HHHHHHHHHHHHHH/rB:;d1s2;d2;s2;;s1;s4;s7s8;s3;s6s10;s5;s11;d5;d6;s4s12;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;/rC:.434,-.9043,0;2.1989,-.4923,0;1.4131,-1.1217,0;2.2003,.5077,0;3.15,-.8066,0;2.0924,-4.0438,0;;1.4123,1.1345,0;.4318,.9084,0;1.6395,-2.0957,0;1.866,-3.0698,0;3.7428,.0008,0;.8919,-3.2962,0;3.4543,-1.7592,0;1.3621,-4.7269,0;3.1582,.8139,0;3.0492,-4.3347,0;.1231,-1.2959,0;-.3907,-.3121,0;-.3918,.3106,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;.4302,1.4084,0;2.1265,-1.9825,0;1.1525,-2.2089,0;2.353,-2.9565,0;4.2428,-.0017,0;1.0052,-3.7832,0;.7787,-2.8092,0;.4049,-3.4094,0;

Duplicates DB04152_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04152_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04152_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04152_p7.sdf

Formula	C₁₁H₁₄N₂O₄
MW	238.24
InChIKey	HJEPOXZLPHUVFE-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
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	-2.66
logP	-0.2272
PSA	110.94
MR	62.0436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.83065
PM7_Total_Energy_ev	-3091.4546
PM7_Electronic_Energy_ev	-19567.89829
PM7_Dipole_Debye	14.75757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	241.92
PM7_COSMO_Volue_cubic_ang	266.24
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.173384040930469
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3-oxo-7,8-dihydro-6~{H}-cyclohepta[d]isoxazol-4-yl)propanoate
SMILES	C1=C(c2c(o[nH]c2=O)CCC1)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CC1=CCCCc2c1c(=O)[nH]o2)[NH3+]
InChI	1/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/f/h12-13H
InChI_3D	1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/p+1/t7-/m0/s1
AuxInfo	1/1/N:7,9,1,8,10,3,11,4,2,5,6,13,12,14,15,17,16/E:(15,16)/F:m/E:m/rA:31cCCCCCCCCCCCNN+OOOO-HHHHHHHHHHHHHH/rB:;d1s2;d2;s2;;s1;s4;s7s8;s3;s6s10;s5;s11;d5;d6;s4s12;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;/rC:.434,-.9043,0;2.1989,-.4923,0;1.4131,-1.1217,0;2.2003,.5077,0;3.15,-.8066,0;2.0924,-4.0438,0;;1.4123,1.1345,0;.4318,.9084,0;1.6395,-2.0957,0;1.866,-3.0698,0;3.7428,.0008,0;.8919,-3.2962,0;3.4543,-1.7592,0;1.3621,-4.7269,0;3.1582,.8139,0;3.0492,-4.3347,0;.1231,-1.2959,0;-.3907,-.3121,0;-.3918,.3106,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;.4302,1.4084,0;2.1265,-1.9825,0;1.1525,-2.2089,0;2.353,-2.9565,0;4.2428,-.0017,0;1.0052,-3.7832,0;.7787,-2.8092,0;.4049,-3.4094,0;
Duplicates	DB04152_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04152_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04152_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04152_p7.sdf