CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179308_s0_t1 (95316)

Formula C₆H₉NO

MW 111.14

InChIKey ZVWSOPAHZWDALQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 1.1049

PSA 40.92

MR 32.6327

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.33966

PM7_Total_Energy_ev -1339.48835

PM7_Electronic_Energy_ev -6086.25574

PM7_Dipole_Debye 5.27816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.983

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 149.66

PM7_COSMO_Volue_cubic_ang 145.43

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 9.983

PM7_Energy_Gap_ev 9.583

PM7_Global_Hardness_ev 4.7915

PM7_Global_Softness_ev 0.20870291140561412

PM7_Chemical_Potential_ev -5.1915

PM7_Electronigativity_ev 5.1915

PM7_Back_Donation_Energy_ev -1.197875

PM7_Electrophilicity_ev 2.8124462329124493

OPENEYE_Name (5~{S})-2-imino-5-methyl-cyclopentanone

SMILES C1(=O)C(CCC1=N)C

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

InChI 1/C6H9NO/c1-4-2-3-5(7)6(4)8/h4,7H,2-3H2,1H3

InChI_3D 1S/C6H9NO/c1-4-2-3-5(7)6(4)8/h4,7H,2-3H2,1H3/b7-5+/t4-/m0/s1

AuxInfo 1/0/N:6,4,5,2,3,1,7,8/rA:17cCCCCCCNOHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;w3;d1;s2;s4;s4;s5;s5;s6;s6;s6;s7;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;1.9092,.2375,0;-1.5903,-.8082,0;.5869,-.8097,0;.5621,1.3847,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;2.1134,.6939,0;1.7051,-.219,0;2.3657,.0334,0;-1.3875,-1.2653,0;

Duplicates ChEBI179308_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179308_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179308_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179308_s0_t1.sdf

Formula	C₆H₉NO
MW	111.14
InChIKey	ZVWSOPAHZWDALQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	1.1049
PSA	40.92
MR	32.6327
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.33966
PM7_Total_Energy_ev	-1339.48835
PM7_Electronic_Energy_ev	-6086.25574
PM7_Dipole_Debye	5.27816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.983
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	149.66
PM7_COSMO_Volue_cubic_ang	145.43
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	9.983
PM7_Energy_Gap_ev	9.583
PM7_Global_Hardness_ev	4.7915
PM7_Global_Softness_ev	0.20870291140561412
PM7_Chemical_Potential_ev	-5.1915
PM7_Electronigativity_ev	5.1915
PM7_Back_Donation_Energy_ev	-1.197875
PM7_Electrophilicity_ev	2.8124462329124493
OPENEYE_Name	(5~{S})-2-imino-5-methyl-cyclopentanone
SMILES	C1(=O)C(CCC1=N)C
Canonical_SMILES	C[C@H]1CCC(=N)C1=O
InChI	1/C6H9NO/c1-4-2-3-5(7)6(4)8/h4,7H,2-3H2,1H3
InChI_3D	1S/C6H9NO/c1-4-2-3-5(7)6(4)8/h4,7H,2-3H2,1H3/b7-5+/t4-/m0/s1
AuxInfo	1/0/N:6,4,5,2,3,1,7,8/rA:17cCCCCCCNOHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;w3;d1;s2;s4;s4;s5;s5;s6;s6;s6;s7;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;1.9092,.2375,0;-1.5903,-.8082,0;.5869,-.8097,0;.5621,1.3847,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;2.1134,.6939,0;1.7051,-.219,0;2.3657,.0334,0;-1.3875,-1.2653,0;
Duplicates	ChEBI179308_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179308_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179308_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179308_s0_t1.sdf