CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02641 (2921)

Formula C₇H₁₅NO

MW 129.2

InChIKey AEDIXYWIVPYNBI-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

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 1.48

logP 2.1424

PSA 43.09

MR 38.6704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.22041

PM7_Total_Energy_ev -1545.09433

PM7_Electronic_Energy_ev -7618.05571

PM7_Dipole_Debye 3.95688

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.358

PM7_LUMO_Energy_ev 1.386

PM7_COSMO_Area_square_ang 193.78

PM7_COSMO_Volue_cubic_ang 186.15

PM7_Electron_Affinity_ev -1.386

PM7_Ionization_Energy_ev 10.358

PM7_Energy_Gap_ev 11.744

PM7_Global_Hardness_ev 5.872

PM7_Global_Softness_ev 0.17029972752043596

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.468

PM7_Electrophilicity_ev 1.7135725476839236

OPENEYE_Name heptanamide

SMILES C(=O)(CCCCCC)N

Canonical_SMILES CCCCCCC(=O)N

InChI 1/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)/f/h8H2

InChI_3D 1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)

AuxInfo 1/1/N:2,4,6,7,5,3,1,8,9/F:m/rA:24nCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;

Duplicates DB02641

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02641.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02641.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02641.sdf

Formula	C₇H₁₅NO
MW	129.2
InChIKey	AEDIXYWIVPYNBI-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
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	1.48
logP	2.1424
PSA	43.09
MR	38.6704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.22041
PM7_Total_Energy_ev	-1545.09433
PM7_Electronic_Energy_ev	-7618.05571
PM7_Dipole_Debye	3.95688
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.358
PM7_LUMO_Energy_ev	1.386
PM7_COSMO_Area_square_ang	193.78
PM7_COSMO_Volue_cubic_ang	186.15
PM7_Electron_Affinity_ev	-1.386
PM7_Ionization_Energy_ev	10.358
PM7_Energy_Gap_ev	11.744
PM7_Global_Hardness_ev	5.872
PM7_Global_Softness_ev	0.17029972752043596
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.468
PM7_Electrophilicity_ev	1.7135725476839236
OPENEYE_Name	heptanamide
SMILES	C(=O)(CCCCCC)N
Canonical_SMILES	CCCCCCC(=O)N
InChI	1/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)/f/h8H2
InChI_3D	1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)
AuxInfo	1/1/N:2,4,6,7,5,3,1,8,9/F:m/rA:24nCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;
Duplicates	DB02641
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02641.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02641.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02641.sdf