CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46764 (13690)

Formula C₇H₉NO

MW 123.15

InChIKey YKMONJZIUAOVEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 -0.3

logP 0.6886

PSA 20.31

MR 38.072

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.87958

PM7_Total_Energy_ev -1461.26317

PM7_Electronic_Energy_ev -7130.8203

PM7_Dipole_Debye 3.7278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev 0.371

PM7_COSMO_Area_square_ang 155.12

PM7_COSMO_Volue_cubic_ang 154.35

PM7_Electron_Affinity_ev -0.371

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 9.474

PM7_Global_Hardness_ev 4.737

PM7_Global_Softness_ev 0.21110407430863415

PM7_Chemical_Potential_ev -4.366

PM7_Electronigativity_ev 4.366

PM7_Back_Donation_Energy_ev -1.18425

PM7_Electrophilicity_ev 2.0120282879459572

OPENEYE_Name (4~{S},5~{S})-4-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one

SMILES C1=CN2C(=O)CC2C1C

Canonical_SMILES C[C@H]1C=CN2[C@H]1CC2=O

InChI 1/C7H9NO/c1-5-2-3-8-6(5)4-7(8)9/h2-3,5-6H,4H2,1H3

InChI_3D 1S/C7H9NO/c1-5-2-3-8-6(5)4-7(8)9/h2-3,5-6H,4H2,1H3/t5-,6-/m0/s1

AuxInfo 1/0/N:7,1,2,4,5,6,3,8,9/rA:18cCCCCCCCNOHHHHHHHHH/rB:d1;;s3;s1;s4s5;s5;s2s3s6;d3;s1;s2;s4;s4;s5;s6;s7;s7;s7;/rC:;-.5881,-.8091,0;-2.5392,-.4999,0;-2.5392,.5002,0;-.5878,.8091,0;-1.5391,.5002,0;-.9944,1.7227,0;-1.5392,-.4999,0;-3.2463,-1.207,0;.5,-.0001,0;-.4337,-1.2847,0;-3.0392,.5002,0;-2.5392,1.0002,0;-.1548,1.0591,0;-1.1346,.2062,0;-.5376,1.926,0;-1.4512,1.5194,0;-1.1977,2.1795,0;

Duplicates ChEBI46764

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46764.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46764.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46764.sdf

Formula	C₇H₉NO
MW	123.15
InChIKey	YKMONJZIUAOVEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	-0.3
logP	0.6886
PSA	20.31
MR	38.072
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.87958
PM7_Total_Energy_ev	-1461.26317
PM7_Electronic_Energy_ev	-7130.8203
PM7_Dipole_Debye	3.7278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	0.371
PM7_COSMO_Area_square_ang	155.12
PM7_COSMO_Volue_cubic_ang	154.35
PM7_Electron_Affinity_ev	-0.371
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	9.474
PM7_Global_Hardness_ev	4.737
PM7_Global_Softness_ev	0.21110407430863415
PM7_Chemical_Potential_ev	-4.366
PM7_Electronigativity_ev	4.366
PM7_Back_Donation_Energy_ev	-1.18425
PM7_Electrophilicity_ev	2.0120282879459572
OPENEYE_Name	(4~{S},5~{S})-4-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILES	C1=CN2C(=O)CC2C1C
Canonical_SMILES	C[C@H]1C=CN2[C@H]1CC2=O
InChI	1/C7H9NO/c1-5-2-3-8-6(5)4-7(8)9/h2-3,5-6H,4H2,1H3
InChI_3D	1S/C7H9NO/c1-5-2-3-8-6(5)4-7(8)9/h2-3,5-6H,4H2,1H3/t5-,6-/m0/s1
AuxInfo	1/0/N:7,1,2,4,5,6,3,8,9/rA:18cCCCCCCCNOHHHHHHHHH/rB:d1;;s3;s1;s4s5;s5;s2s3s6;d3;s1;s2;s4;s4;s5;s6;s7;s7;s7;/rC:;-.5881,-.8091,0;-2.5392,-.4999,0;-2.5392,.5002,0;-.5878,.8091,0;-1.5391,.5002,0;-.9944,1.7227,0;-1.5392,-.4999,0;-3.2463,-1.207,0;.5,-.0001,0;-.4337,-1.2847,0;-3.0392,.5002,0;-2.5392,1.0002,0;-.1548,1.0591,0;-1.1346,.2062,0;-.5376,1.926,0;-1.4512,1.5194,0;-1.1977,2.1795,0;
Duplicates	ChEBI46764
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46764.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46764.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46764.sdf