CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02437_p7 (2708)

Formula C₇H₁₆N₂O₃

MW 176.22

InChIKey XHKWPAAHPLALGC-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP -0.582

PSA 97.2

MR 45.8524

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.19739

PM7_Total_Energy_ev -2333.98447

PM7_Electronic_Energy_ev -13608.74059

PM7_Dipole_Debye 8.22267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev 0.909

PM7_COSMO_Area_square_ang 199.14

PM7_COSMO_Volue_cubic_ang 216.64

PM7_Electron_Affinity_ev -0.909

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 9.798

PM7_Global_Hardness_ev 4.899

PM7_Global_Softness_ev 0.20412329046744235

PM7_Chemical_Potential_ev -3.99

PM7_Electronigativity_ev 3.99

PM7_Back_Donation_Energy_ev -1.22475

PM7_Electrophilicity_ev 1.6248315982853643

OPENEYE_Name ~{N}-[(5~{S})-5-azaniumyl-6-hydroxy-hexyl]carbamate

SMILES C(=O)(NCCCCC(CO)[NH3+])[O-]

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

InChI 1/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/f/h8H

InChI_3D 1S/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/p+1/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,12,10,11/E:(11,12)/F:m/E:m/rA:28cCCCCCCCN+NOO-OHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4s6;s7;s1s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;s8;/rC:;-3.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-1.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-5.5,-1.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;-7.5,-.866,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-1.5,-.366,0;-1.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-5.5,-.366,0;-5,-1.866,0;-6,-1.866,0;-.25,-1.299,0;-7.75,-1.299,0;-5.5,-2.366,0;

Duplicates DB02437_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02437_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02437_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02437_p7.sdf

Formula	C₇H₁₆N₂O₃
MW	176.22
InChIKey	XHKWPAAHPLALGC-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	-0.582
PSA	97.2
MR	45.8524
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.19739
PM7_Total_Energy_ev	-2333.98447
PM7_Electronic_Energy_ev	-13608.74059
PM7_Dipole_Debye	8.22267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	0.909
PM7_COSMO_Area_square_ang	199.14
PM7_COSMO_Volue_cubic_ang	216.64
PM7_Electron_Affinity_ev	-0.909
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	9.798
PM7_Global_Hardness_ev	4.899
PM7_Global_Softness_ev	0.20412329046744235
PM7_Chemical_Potential_ev	-3.99
PM7_Electronigativity_ev	3.99
PM7_Back_Donation_Energy_ev	-1.22475
PM7_Electrophilicity_ev	1.6248315982853643
OPENEYE_Name	~{N}-[(5~{S})-5-azaniumyl-6-hydroxy-hexyl]carbamate
SMILES	C(=O)(NCCCCC(CO)[NH3+])[O-]
Canonical_SMILES	OC[C@H](CCCCNC(=O)O)[NH3+]
InChI	1/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/f/h8H
InChI_3D	1S/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/p+1/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,12,10,11/E:(11,12)/F:m/E:m/rA:28cCCCCCCCN+NOO-OHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4s6;s7;s1s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;s8;/rC:;-3.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-1.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-5.5,-1.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;-7.5,-.866,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-1.5,-.366,0;-1.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-5.5,-.366,0;-5,-1.866,0;-6,-1.866,0;-.25,-1.299,0;-7.75,-1.299,0;-5.5,-2.366,0;
Duplicates	DB02437_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02437_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02437_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02437_p7.sdf