CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12105_p0 (9838)

Formula C₉H₁₉NO₂

MW 173.25

InChIKey JXEHXYFSIOYTAH-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP 2.315

PSA 63.32

MR 49.8562

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.66195

PM7_Total_Energy_ev -2140.01013

PM7_Electronic_Energy_ev -12415.75984

PM7_Dipole_Debye 2.69543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.901

PM7_LUMO_Energy_ev 0.638

PM7_COSMO_Area_square_ang 231.53

PM7_COSMO_Volue_cubic_ang 243.8

PM7_Electron_Affinity_ev -0.638

PM7_Ionization_Energy_ev 9.901

PM7_Energy_Gap_ev 10.539

PM7_Global_Hardness_ev 5.2695

PM7_Global_Softness_ev 0.18977132555270898

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.317375

PM7_Electrophilicity_ev 2.0353726397191383

OPENEYE_Name (3~{S},5~{R})-3-amino-5-methyl-octanoic acid

SMILES C(=O)(CC(CC(C)CCC)N)O

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

InChI 1/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1

AuxInfo 1/1/N:2,3,5,6,7,4,8,9,1,10,11,12/E:(11,12)/F:2,3,5,6,7,4,8,9,1,10,12,11/rA:31cCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;;s3s6s7;s4s7;s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s12;/rC:;-4.9641,-.5981,0;-2.866,-2.9641,0;-.5,-.866,0;-4.0981,-1.0981,0;-3.2321,-1.5981,0;-1.5,-2.5981,0;-2.366,-2.0981,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-5.2141,-1.0311,0;-4.7141,-.1651,0;-5.3971,-.3481,0;-2.433,-3.2141,0;-3.299,-2.7141,0;-3.116,-3.3971,0;-.933,-.616,0;-.067,-1.116,0;-3.8481,-.6651,0;-4.3481,-1.5311,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-2.116,-1.6651,0;-1.433,-1.4821,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;

Duplicates DB12105_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12105_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12105_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12105_p0.sdf

Formula	C₉H₁₉NO₂
MW	173.25
InChIKey	JXEHXYFSIOYTAH-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	2.315
PSA	63.32
MR	49.8562
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.66195
PM7_Total_Energy_ev	-2140.01013
PM7_Electronic_Energy_ev	-12415.75984
PM7_Dipole_Debye	2.69543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.901
PM7_LUMO_Energy_ev	0.638
PM7_COSMO_Area_square_ang	231.53
PM7_COSMO_Volue_cubic_ang	243.8
PM7_Electron_Affinity_ev	-0.638
PM7_Ionization_Energy_ev	9.901
PM7_Energy_Gap_ev	10.539
PM7_Global_Hardness_ev	5.2695
PM7_Global_Softness_ev	0.18977132555270898
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.317375
PM7_Electrophilicity_ev	2.0353726397191383
OPENEYE_Name	(3~{S},5~{R})-3-amino-5-methyl-octanoic acid
SMILES	C(=O)(CC(CC(C)CCC)N)O
Canonical_SMILES	CCC[C@H](C[C@@H](CC(=O)O)N)C
InChI	1/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
AuxInfo	1/1/N:2,3,5,6,7,4,8,9,1,10,11,12/E:(11,12)/F:2,3,5,6,7,4,8,9,1,10,12,11/rA:31cCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;;s3s6s7;s4s7;s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s12;/rC:;-4.9641,-.5981,0;-2.866,-2.9641,0;-.5,-.866,0;-4.0981,-1.0981,0;-3.2321,-1.5981,0;-1.5,-2.5981,0;-2.366,-2.0981,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-5.2141,-1.0311,0;-4.7141,-.1651,0;-5.3971,-.3481,0;-2.433,-3.2141,0;-3.299,-2.7141,0;-3.116,-3.3971,0;-.933,-.616,0;-.067,-1.116,0;-3.8481,-.6651,0;-4.3481,-1.5311,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-2.116,-1.6651,0;-1.433,-1.4821,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;
Duplicates	DB12105_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12105_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12105_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12105_p0.sdf