CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01742 (1975)

Formula C₈H₁₅NO

MW 141.21

InChIKey XKFPNHDGLSYZRC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.2027

PSA 20.31

MR 45.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.86199

PM7_Total_Energy_ev -1667.61452

PM7_Electronic_Energy_ev -9321.36333

PM7_Dipole_Debye 4.6671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev 1.561

PM7_COSMO_Area_square_ang 186.66

PM7_COSMO_Volue_cubic_ang 194.11

PM7_Electron_Affinity_ev -1.561

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 10.655

PM7_Global_Hardness_ev 5.3275

PM7_Global_Softness_ev 0.18770530267480057

PM7_Chemical_Potential_ev -3.7665

PM7_Electronigativity_ev 3.7665

PM7_Back_Donation_Energy_ev -1.331875

PM7_Electrophilicity_ev 1.3314427264195214

OPENEYE_Name 1-[(3~{R})-3-methyl-1-piperidyl]ethanone

SMILES C(=O)(C)N1CCCC(C1)C

Canonical_SMILES C[C@@H]1CCCN(C1)C(=O)C

InChI 1/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3

InChI_3D 1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:8,7,2,3,4,5,6,1,9,10/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s1;s6;s1s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;.866,3.5104,0;2.5912,.7997,0;0,2.0104,0;-.866,3.5104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;

Duplicates DB01742

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01742.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01742.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01742.sdf

Formula	C₈H₁₅NO
MW	141.21
InChIKey	XKFPNHDGLSYZRC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.2027
PSA	20.31
MR	45.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.86199
PM7_Total_Energy_ev	-1667.61452
PM7_Electronic_Energy_ev	-9321.36333
PM7_Dipole_Debye	4.6671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	1.561
PM7_COSMO_Area_square_ang	186.66
PM7_COSMO_Volue_cubic_ang	194.11
PM7_Electron_Affinity_ev	-1.561
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	10.655
PM7_Global_Hardness_ev	5.3275
PM7_Global_Softness_ev	0.18770530267480057
PM7_Chemical_Potential_ev	-3.7665
PM7_Electronigativity_ev	3.7665
PM7_Back_Donation_Energy_ev	-1.331875
PM7_Electrophilicity_ev	1.3314427264195214
OPENEYE_Name	1-[(3~{R})-3-methyl-1-piperidyl]ethanone
SMILES	C(=O)(C)N1CCCC(C1)C
Canonical_SMILES	C[C@@H]1CCCN(C1)C(=O)C
InChI	1/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3
InChI_3D	1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:8,7,2,3,4,5,6,1,9,10/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s1;s6;s1s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;.866,3.5104,0;2.5912,.7997,0;0,2.0104,0;-.866,3.5104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;
Duplicates	DB01742
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01742.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01742.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01742.sdf