CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36591 (11892)

Formula C₇H₁₃NO

MW 127.19

InChIKey KDISMIMTGUMORD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

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 0.81

logP 0.9567

PSA 20.31

MR 40.66

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.15387

PM7_Total_Energy_ev -1517.59458

PM7_Electronic_Energy_ev -7915.90527

PM7_Dipole_Debye 4.55114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev 1.553

PM7_COSMO_Area_square_ang 168.33

PM7_COSMO_Volue_cubic_ang 170.49

PM7_Electron_Affinity_ev -1.553

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 10.667

PM7_Global_Hardness_ev 5.3335

PM7_Global_Softness_ev 0.18749414080809976

PM7_Chemical_Potential_ev -3.7805

PM7_Electronigativity_ev 3.7805

PM7_Back_Donation_Energy_ev -1.333375

PM7_Electrophilicity_ev 1.339850028124121

OPENEYE_Name 1-(1-piperidyl)ethanone

SMILES C(=O)(C)N1CCCCC1

Canonical_SMILES CC(=O)N1CCCCC1

InChI 1/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3

InChI_3D 1S/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3

AuxInfo 1/0/N:7,2,3,4,5,6,1,8,9/E:(3,4)(5,6)/rA:22nCCCCCCCNOHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s1s5s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,3.5104,0;0,2.0104,0;-.866,3.5104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;

Duplicates ChEBI36591

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36591.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36591.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36591.sdf

Formula	C₇H₁₃NO
MW	127.19
InChIKey	KDISMIMTGUMORD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
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	0.81
logP	0.9567
PSA	20.31
MR	40.66
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.15387
PM7_Total_Energy_ev	-1517.59458
PM7_Electronic_Energy_ev	-7915.90527
PM7_Dipole_Debye	4.55114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	1.553
PM7_COSMO_Area_square_ang	168.33
PM7_COSMO_Volue_cubic_ang	170.49
PM7_Electron_Affinity_ev	-1.553
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	10.667
PM7_Global_Hardness_ev	5.3335
PM7_Global_Softness_ev	0.18749414080809976
PM7_Chemical_Potential_ev	-3.7805
PM7_Electronigativity_ev	3.7805
PM7_Back_Donation_Energy_ev	-1.333375
PM7_Electrophilicity_ev	1.339850028124121
OPENEYE_Name	1-(1-piperidyl)ethanone
SMILES	C(=O)(C)N1CCCCC1
Canonical_SMILES	CC(=O)N1CCCCC1
InChI	1/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3
InChI_3D	1S/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3
AuxInfo	1/0/N:7,2,3,4,5,6,1,8,9/E:(3,4)(5,6)/rA:22nCCCCCCCNOHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s1s5s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,3.5104,0;0,2.0104,0;-.866,3.5104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;
Duplicates	ChEBI36591
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36591.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36591.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36591.sdf