CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15264_p7 (12347)

Formula C₁₀H₂₁NO₂

MW 187.28

InChIKey KKXFMWXZXDUYBF-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 1.1455

PSA 64.94

MR 55.9209

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.68111

PM7_Total_Energy_ev -2287.51972

PM7_Electronic_Energy_ev -14218.63184

PM7_Dipole_Debye 20.89853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.627

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 244.04

PM7_COSMO_Volue_cubic_ang 264.32

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 7.627

PM7_Energy_Gap_ev 6.803

PM7_Global_Hardness_ev 3.4015

PM7_Global_Softness_ev 0.29398794649419374

PM7_Chemical_Potential_ev -4.2255

PM7_Electronigativity_ev 4.2255

PM7_Back_Donation_Energy_ev -0.850375

PM7_Electrophilicity_ev 2.624555379979421

OPENEYE_Name (3~{S},5~{R})-3-(azaniumylmethyl)-5-methyl-octanoate

SMILES C(=O)(CC(CC(C)CCC)C[NH3+])[O-]

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

InChI 1/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/f/h11H

InChI_3D 1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/p+1/t8-,9+/m1/s1

AuxInfo 1/1/N:2,3,5,6,7,4,8,9,10,1,11,12,13/E:(12,13)/F:m/E:m/rA:34cCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;;;s3s6s7;s4s7s8;s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;3.3301,-4.2321,0;1.2321,-1.866,0;-.5,-.866,0;2.4641,-3.7321,0;1.5981,-3.2321,0;-.134,-2.2321,0;-1.866,-1.2321,0;.7321,-2.7321,0;-1,-1.7321,0;-2.7321,-.7321,0;1,0,0;-.5,.866,0;3.5801,-3.799,0;3.0801,-4.6651,0;3.7631,-4.4821,0;.799,-1.616,0;1.6651,-2.116,0;1.4821,-1.433,0;-.933,-.616,0;-.067,-1.116,0;2.2141,-4.1651,0;2.7141,-3.299,0;1.3481,-3.6651,0;1.8481,-2.799,0;-.384,-2.6651,0;.116,-1.799,0;-2.116,-1.6651,0;-1.616,-.799,0;.4821,-3.1651,0;-1.25,-2.1651,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;

Duplicates DB15264_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15264_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15264_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15264_p7.sdf

Formula	C₁₀H₂₁NO₂
MW	187.28
InChIKey	KKXFMWXZXDUYBF-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	1.1455
PSA	64.94
MR	55.9209
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.68111
PM7_Total_Energy_ev	-2287.51972
PM7_Electronic_Energy_ev	-14218.63184
PM7_Dipole_Debye	20.89853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.627
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	244.04
PM7_COSMO_Volue_cubic_ang	264.32
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	7.627
PM7_Energy_Gap_ev	6.803
PM7_Global_Hardness_ev	3.4015
PM7_Global_Softness_ev	0.29398794649419374
PM7_Chemical_Potential_ev	-4.2255
PM7_Electronigativity_ev	4.2255
PM7_Back_Donation_Energy_ev	-0.850375
PM7_Electrophilicity_ev	2.624555379979421
OPENEYE_Name	(3~{S},5~{R})-3-(azaniumylmethyl)-5-methyl-octanoate
SMILES	C(=O)(CC(CC(C)CCC)C[NH3+])[O-]
Canonical_SMILES	CCC[C@H](C[C@@H](CC(=O)O)C[NH3+])C
InChI	1/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/f/h11H
InChI_3D	1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/p+1/t8-,9+/m1/s1
AuxInfo	1/1/N:2,3,5,6,7,4,8,9,10,1,11,12,13/E:(12,13)/F:m/E:m/rA:34cCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;;;s3s6s7;s4s7s8;s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;3.3301,-4.2321,0;1.2321,-1.866,0;-.5,-.866,0;2.4641,-3.7321,0;1.5981,-3.2321,0;-.134,-2.2321,0;-1.866,-1.2321,0;.7321,-2.7321,0;-1,-1.7321,0;-2.7321,-.7321,0;1,0,0;-.5,.866,0;3.5801,-3.799,0;3.0801,-4.6651,0;3.7631,-4.4821,0;.799,-1.616,0;1.6651,-2.116,0;1.4821,-1.433,0;-.933,-.616,0;-.067,-1.116,0;2.2141,-4.1651,0;2.7141,-3.299,0;1.3481,-3.6651,0;1.8481,-2.799,0;-.384,-2.6651,0;.116,-1.799,0;-2.116,-1.6651,0;-1.616,-.799,0;.4821,-3.1651,0;-1.25,-2.1651,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;
Duplicates	DB15264_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15264_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15264_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15264_p7.sdf