CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00230_p0 (173)

Formula C₈H₁₇NO₂

MW 159.23

InChIKey AYXYPKUFHZROOJ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 0.47

logP 1.7824

PSA 63.32

MR 45.0492

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.20712

PM7_Total_Energy_ev -1989.97901

PM7_Electronic_Energy_ev -11176.55764

PM7_Dipole_Debye 2.35535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.708

PM7_LUMO_Energy_ev 0.915

PM7_COSMO_Area_square_ang 208.09

PM7_COSMO_Volue_cubic_ang 222.47

PM7_Electron_Affinity_ev -0.915

PM7_Ionization_Energy_ev 9.708

PM7_Energy_Gap_ev 10.623

PM7_Global_Hardness_ev 5.3115

PM7_Global_Softness_ev 0.18827073331450625

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -1.327875

PM7_Electrophilicity_ev 1.8195624823496188

OPENEYE_Name (3~{S})-3-(aminomethyl)-5-methyl-hexanoic acid

SMILES C(=O)(CC(CC(C)C)CN)O

Canonical_SMILES NC[C@H](CC(=O)O)CC(C)C

InChI 1/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1

AuxInfo 1/1/N:2,3,5,4,6,7,8,1,9,10,11/E:(1,2)(10,11)/F:2,3,5,4,6,7,8,1,9,11,10/E:(1,2)/rA:28cCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;;s1;;;s2s3s5;s4s5s6;s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s11;/rC:;1.2321,-1.866,0;1.5981,-3.2321,0;-.5,-.866,0;-.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;1.6651,-2.116,0;.799,-1.616,0;1.4821,-1.433,0;1.8481,-2.799,0;1.3481,-3.6651,0;2.0311,-3.4821,0;-.067,-1.116,0;-.933,-.616,0;-.384,-2.6651,0;.116,-1.799,0;-1.616,-.799,0;-2.116,-1.6651,0;.4821,-3.1651,0;-1.25,-2.1651,0;-2.7321,-.2321,0;-3.1651,-.9821,0;-.25,1.299,0;

Duplicates DB00230_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00230_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00230_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00230_p0.sdf

Formula	C₈H₁₇NO₂
MW	159.23
InChIKey	AYXYPKUFHZROOJ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	0.47
logP	1.7824
PSA	63.32
MR	45.0492
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.20712
PM7_Total_Energy_ev	-1989.97901
PM7_Electronic_Energy_ev	-11176.55764
PM7_Dipole_Debye	2.35535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.708
PM7_LUMO_Energy_ev	0.915
PM7_COSMO_Area_square_ang	208.09
PM7_COSMO_Volue_cubic_ang	222.47
PM7_Electron_Affinity_ev	-0.915
PM7_Ionization_Energy_ev	9.708
PM7_Energy_Gap_ev	10.623
PM7_Global_Hardness_ev	5.3115
PM7_Global_Softness_ev	0.18827073331450625
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-1.327875
PM7_Electrophilicity_ev	1.8195624823496188
OPENEYE_Name	(3~{S})-3-(aminomethyl)-5-methyl-hexanoic acid
SMILES	C(=O)(CC(CC(C)C)CN)O
Canonical_SMILES	NC[C@H](CC(=O)O)CC(C)C
InChI	1/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
AuxInfo	1/1/N:2,3,5,4,6,7,8,1,9,10,11/E:(1,2)(10,11)/F:2,3,5,4,6,7,8,1,9,11,10/E:(1,2)/rA:28cCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;;s1;;;s2s3s5;s4s5s6;s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s11;/rC:;1.2321,-1.866,0;1.5981,-3.2321,0;-.5,-.866,0;-.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;1.6651,-2.116,0;.799,-1.616,0;1.4821,-1.433,0;1.8481,-2.799,0;1.3481,-3.6651,0;2.0311,-3.4821,0;-.067,-1.116,0;-.933,-.616,0;-.384,-2.6651,0;.116,-1.799,0;-1.616,-.799,0;-2.116,-1.6651,0;.4821,-3.1651,0;-1.25,-2.1651,0;-2.7321,-.2321,0;-3.1651,-.9821,0;-.25,1.299,0;
Duplicates	DB00230_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00230_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00230_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00230_p0.sdf