CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00992_p7 (1166)

Formula C₆H₁₂NO₃

MW 146.17

InChIKey YUUAYBAIHCDHHD-NWPIRHOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP -1.2494

PSA 71.01

MR 36.4061

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.94326

PM7_Total_Energy_ev -1964.42834

PM7_Electronic_Energy_ev -9250.05393

PM7_Dipole_Debye 17.43465

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.494

PM7_LUMO_Energy_ev -4.517

PM7_COSMO_Area_square_ang 190.2

PM7_COSMO_Volue_cubic_ang 182.07

PM7_Electron_Affinity_ev 4.517

PM7_Ionization_Energy_ev 13.494

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev -9.0055

PM7_Electronigativity_ev 9.0055

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 9.034090481229809

OPENEYE_Name (5-methoxy-2,5-dioxo-pentyl)ammonium

SMILES C(=O)(CCC(=O)OC)C[NH3+]

Canonical_SMILES [NH3+]CC(=O)CCC(=O)OC

InChI 1/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3/p+1/fC6H12NO3/h7H/q+1

InChI_3D 1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3/p+1

AuxInfo 1/1/N:3,4,6,5,1,2,7,8,9,10/F:m/rA:22nCCCCCCN+OOOHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;d1;d2;s2s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;-1.5,-2.5981,0;-3,-3.4641,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-1,-3.4641,0;-2.5,-2.5981,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-.067,1.116,0;-.933,.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;

Duplicates DB00992_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00992_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00992_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00992_p7.sdf

Formula	C₆H₁₂NO₃
MW	146.17
InChIKey	YUUAYBAIHCDHHD-NWPIRHOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	-1.2494
PSA	71.01
MR	36.4061
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.94326
PM7_Total_Energy_ev	-1964.42834
PM7_Electronic_Energy_ev	-9250.05393
PM7_Dipole_Debye	17.43465
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.494
PM7_LUMO_Energy_ev	-4.517
PM7_COSMO_Area_square_ang	190.2
PM7_COSMO_Volue_cubic_ang	182.07
PM7_Electron_Affinity_ev	4.517
PM7_Ionization_Energy_ev	13.494
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	-9.0055
PM7_Electronigativity_ev	9.0055
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	9.034090481229809
OPENEYE_Name	(5-methoxy-2,5-dioxo-pentyl)ammonium
SMILES	C(=O)(CCC(=O)OC)C[NH3+]
Canonical_SMILES	[NH3+]CC(=O)CCC(=O)OC
InChI	1/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3/p+1/fC6H12NO3/h7H/q+1
InChI_3D	1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3/p+1
AuxInfo	1/1/N:3,4,6,5,1,2,7,8,9,10/F:m/rA:22nCCCCCCN+OOOHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;d1;d2;s2s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;-1.5,-2.5981,0;-3,-3.4641,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-1,-3.4641,0;-2.5,-2.5981,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-.067,1.116,0;-.933,.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;
Duplicates	DB00992_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00992_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00992_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00992_p7.sdf