CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16937_p7 (13221)

Formula C₉H₁₇NO₄

MW 203.24

InChIKey RMGPNQKZEPTAOC-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP -0.3391

PSA 91.24

MR 52.3989

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.64191

PM7_Total_Energy_ev -2702.48703

PM7_Electronic_Energy_ev -16900.08109

PM7_Dipole_Debye 6.92843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.157

PM7_COSMO_Area_square_ang 220.08

PM7_COSMO_Volue_cubic_ang 251.29

PM7_Electron_Affinity_ev 0.157

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 2.3520609248488995

OPENEYE_Name 4-[(2~{S})-2-azaniumyl-3-methyl-butanoyl]oxybutanoate

SMILES C(=O)(CCCOC(=O)C(C(C)C)[NH3+])[O-]

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

InChI 1/C9H17NO4/c1-6(2)8(10)9(13)14-5-3-4-7(11)12/h6,8H,3-5,10H2,1-2H3,(H,11,12)/f/h10H

InChI_3D 1S/C9H17NO4/c1-6(2)8(10)9(13)14-5-3-4-7(11)12/h6,8H,3-5,10H2,1-2H3,(H,11,12)/p+1/t8-/m0/s1

AuxInfo 1/1/N:3,4,6,5,7,9,1,8,2,10,11,13,12,14/E:(1,2)(11,12)/F:m/E:m/rA:31cCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2;s3s4s8;s8;d1;d2;s1;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;2.9641,-1.866,0;4.1962,-3.7321,0;2.8301,-4.0981,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;3.8301,-2.366,0;3.3301,-3.2321,0;4.3301,-1.5,0;1,0,0;2.9641,-.866,0;-.5,.866,0;2.0981,-2.366,0;4.4462,-3.299,0;3.9462,-4.1651,0;4.6292,-3.9821,0;3.2631,-4.3481,0;2.3971,-3.8481,0;2.5801,-4.5311,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;4.2631,-2.616,0;2.8971,-2.9821,0;4.7631,-1.75,0;3.8971,-1.25,0;4.5801,-1.067,0;

Duplicates DB16937_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16937_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16937_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16937_p7.sdf

Formula	C₉H₁₇NO₄
MW	203.24
InChIKey	RMGPNQKZEPTAOC-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	-0.3391
PSA	91.24
MR	52.3989
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.64191
PM7_Total_Energy_ev	-2702.48703
PM7_Electronic_Energy_ev	-16900.08109
PM7_Dipole_Debye	6.92843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.157
PM7_COSMO_Area_square_ang	220.08
PM7_COSMO_Volue_cubic_ang	251.29
PM7_Electron_Affinity_ev	0.157
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	2.3520609248488995
OPENEYE_Name	4-[(2~{S})-2-azaniumyl-3-methyl-butanoyl]oxybutanoate
SMILES	C(=O)(CCCOC(=O)C(C(C)C)[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)OCCCC(=O)O)C(C)C
InChI	1/C9H17NO4/c1-6(2)8(10)9(13)14-5-3-4-7(11)12/h6,8H,3-5,10H2,1-2H3,(H,11,12)/f/h10H
InChI_3D	1S/C9H17NO4/c1-6(2)8(10)9(13)14-5-3-4-7(11)12/h6,8H,3-5,10H2,1-2H3,(H,11,12)/p+1/t8-/m0/s1
AuxInfo	1/1/N:3,4,6,5,7,9,1,8,2,10,11,13,12,14/E:(1,2)(11,12)/F:m/E:m/rA:31cCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2;s3s4s8;s8;d1;d2;s1;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;2.9641,-1.866,0;4.1962,-3.7321,0;2.8301,-4.0981,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;3.8301,-2.366,0;3.3301,-3.2321,0;4.3301,-1.5,0;1,0,0;2.9641,-.866,0;-.5,.866,0;2.0981,-2.366,0;4.4462,-3.299,0;3.9462,-4.1651,0;4.6292,-3.9821,0;3.2631,-4.3481,0;2.3971,-3.8481,0;2.5801,-4.5311,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;4.2631,-2.616,0;2.8971,-2.9821,0;4.7631,-1.75,0;3.8971,-1.25,0;4.5801,-1.067,0;
Duplicates	DB16937_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16937_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16937_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16937_p7.sdf