CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183783_p0 (98570)

Formula C₁₂H₁₉NO₂

MW 209.29

InChIKey AZJFAQDAOWAUAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.5295

PSA 29.54

MR 62.932

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.5465

PM7_Total_Energy_ev -2507.19765

PM7_Electronic_Energy_ev -16539.68685

PM7_Dipole_Debye 5.67568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev 0.366

PM7_COSMO_Area_square_ang 247.6

PM7_COSMO_Volue_cubic_ang 273.06

PM7_Electron_Affinity_ev -0.366

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -4.0675

PM7_Electronigativity_ev 4.0675

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 1.8658572516070824

OPENEYE_Name 5,5-dimethyl-3-morpholino-cyclohex-2-en-1-one

SMILES C1=C(CC(CC1=O)(C)C)N2CCOCC2

Canonical_SMILES O=C1C=C(CC(C1)(C)C)N1CCOCC1

InChI 1/C12H19NO2/c1-12(2)8-10(7-11(14)9-12)13-3-5-15-6-4-13/h7H,3-6,8-9H2,1-2H3

InChI_3D 1S/C12H19NO2/c1-12(2)8-10(7-11(14)9-12)13-3-5-15-6-4-13/h7H,3-6,8-9H2,1-2H3

AuxInfo 1/0/N:11,12,6,7,8,9,1,4,5,2,3,10,13,14,15/E:(1,2)(3,4)(5,6)/rA:34nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;;s6;s7;s4s5;s10;s10;s2s6s7;d3;s8s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:.0022,-1.9988,0;.8675,-1.4975,0;-.0022,-2.9988,0;1.7373,-2.0014,0;.8676,-3.5027,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7418,-3.0065,0;3.465,-2.7017,0;2.3347,-4.653,0;.8675,-.4975,0;-.8697,-3.4963,0;.8675,1.5129,0;-.4305,-1.7481,0;1.9081,-1.5314,0;2.2299,-2.087,0;1.1869,-3.8874,0;.5449,-3.8846,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.378,-2.2094,0;3.5521,-3.1941,0;3.9574,-2.6146,0;2.8051,-4.4836,0;1.8643,-4.8224,0;2.5041,-5.1234,0;

Duplicates ChEBI183783_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183783_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183783_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183783_p0.sdf

Formula	C₁₂H₁₉NO₂
MW	209.29
InChIKey	AZJFAQDAOWAUAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.5295
PSA	29.54
MR	62.932
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.5465
PM7_Total_Energy_ev	-2507.19765
PM7_Electronic_Energy_ev	-16539.68685
PM7_Dipole_Debye	5.67568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	0.366
PM7_COSMO_Area_square_ang	247.6
PM7_COSMO_Volue_cubic_ang	273.06
PM7_Electron_Affinity_ev	-0.366
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-4.0675
PM7_Electronigativity_ev	4.0675
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	1.8658572516070824
OPENEYE_Name	5,5-dimethyl-3-morpholino-cyclohex-2-en-1-one
SMILES	C1=C(CC(CC1=O)(C)C)N2CCOCC2
Canonical_SMILES	O=C1C=C(CC(C1)(C)C)N1CCOCC1
InChI	1/C12H19NO2/c1-12(2)8-10(7-11(14)9-12)13-3-5-15-6-4-13/h7H,3-6,8-9H2,1-2H3
InChI_3D	1S/C12H19NO2/c1-12(2)8-10(7-11(14)9-12)13-3-5-15-6-4-13/h7H,3-6,8-9H2,1-2H3
AuxInfo	1/0/N:11,12,6,7,8,9,1,4,5,2,3,10,13,14,15/E:(1,2)(3,4)(5,6)/rA:34nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;;s6;s7;s4s5;s10;s10;s2s6s7;d3;s8s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:.0022,-1.9988,0;.8675,-1.4975,0;-.0022,-2.9988,0;1.7373,-2.0014,0;.8676,-3.5027,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7418,-3.0065,0;3.465,-2.7017,0;2.3347,-4.653,0;.8675,-.4975,0;-.8697,-3.4963,0;.8675,1.5129,0;-.4305,-1.7481,0;1.9081,-1.5314,0;2.2299,-2.087,0;1.1869,-3.8874,0;.5449,-3.8846,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.378,-2.2094,0;3.5521,-3.1941,0;3.9574,-2.6146,0;2.8051,-4.4836,0;1.8643,-4.8224,0;2.5041,-5.1234,0;
Duplicates	ChEBI183783_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183783_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183783_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183783_p0.sdf