CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13099_s0 (10863)

Formula C₈H₁₇NO

MW 143.23

InChIKey QRCJOCOSPZMDJY-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.2443

PSA 43.09

MR 43.4774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.86684

PM7_Total_Energy_ev -1694.93976

PM7_Electronic_Energy_ev -9665.42527

PM7_Dipole_Debye 3.9349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.149

PM7_LUMO_Energy_ev 1.449

PM7_COSMO_Area_square_ang 197.48

PM7_COSMO_Volue_cubic_ang 208.34

PM7_Electron_Affinity_ev -1.449

PM7_Ionization_Energy_ev 10.149

PM7_Energy_Gap_ev 11.598

PM7_Global_Hardness_ev 5.799

PM7_Global_Softness_ev 0.1724435247456458

PM7_Chemical_Potential_ev -4.35

PM7_Electronigativity_ev 4.35

PM7_Back_Donation_Energy_ev -1.44975

PM7_Electrophilicity_ev 1.6315312984997414

OPENEYE_Name (2~{R},3~{R})-2-ethyl-3-methyl-pentanamide

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

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

InChI 1/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)/f/h9H2

InChI_3D 1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)/t6-,7-/m1/s1

AuxInfo 1/1/N:3,2,4,6,5,8,7,1,9,10/F:m/rA:27cCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s1s5;s4s6s7;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;/rC:;1.2321,-1.866,0;-3.0981,.634,0;-1.866,-1.2321,0;.366,-1.366,0;-2.2321,.134,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-2.8481,1.067,0;-3.3481,.201,0;-3.5311,.884,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;.116,-1.799,0;.616,-.933,0;-1.9821,.567,0;-2.4821,-.299,0;-.75,-1.299,0;-1.116,.067,0;-.25,1.299,0;-1,.866,0;

Duplicates DB13099_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13099_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13099_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13099_s0.sdf

Formula	C₈H₁₇NO
MW	143.23
InChIKey	QRCJOCOSPZMDJY-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.2443
PSA	43.09
MR	43.4774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.86684
PM7_Total_Energy_ev	-1694.93976
PM7_Electronic_Energy_ev	-9665.42527
PM7_Dipole_Debye	3.9349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.149
PM7_LUMO_Energy_ev	1.449
PM7_COSMO_Area_square_ang	197.48
PM7_COSMO_Volue_cubic_ang	208.34
PM7_Electron_Affinity_ev	-1.449
PM7_Ionization_Energy_ev	10.149
PM7_Energy_Gap_ev	11.598
PM7_Global_Hardness_ev	5.799
PM7_Global_Softness_ev	0.1724435247456458
PM7_Chemical_Potential_ev	-4.35
PM7_Electronigativity_ev	4.35
PM7_Back_Donation_Energy_ev	-1.44975
PM7_Electrophilicity_ev	1.6315312984997414
OPENEYE_Name	(2~{R},3~{R})-2-ethyl-3-methyl-pentanamide
SMILES	C(=O)(C(CC)C(C)CC)N
Canonical_SMILES	CC[C@H]([C@@H](CC)C)C(=O)N
InChI	1/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)/f/h9H2
InChI_3D	1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)/t6-,7-/m1/s1
AuxInfo	1/1/N:3,2,4,6,5,8,7,1,9,10/F:m/rA:27cCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s1s5;s4s6s7;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;/rC:;1.2321,-1.866,0;-3.0981,.634,0;-1.866,-1.2321,0;.366,-1.366,0;-2.2321,.134,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-2.8481,1.067,0;-3.3481,.201,0;-3.5311,.884,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;.116,-1.799,0;.616,-.933,0;-1.9821,.567,0;-2.4821,-.299,0;-.75,-1.299,0;-1.116,.067,0;-.25,1.299,0;-1,.866,0;
Duplicates	DB13099_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13099_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13099_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13099_s0.sdf