CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183783_p7 (98571)

Formula C₁₂H₂₀NO₂

MW 210.3

InChIKey AZJFAQDAOWAUAN-YLKODNCQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.7437

PSA 30.74

MR 63.8947

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.06825

PM7_Total_Energy_ev -2513.81021

PM7_Electronic_Energy_ev -16921.74779

PM7_Dipole_Debye 7.13178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.526

PM7_LUMO_Energy_ev -4.734

PM7_COSMO_Area_square_ang 245.36

PM7_COSMO_Volue_cubic_ang 277.25

PM7_Electron_Affinity_ev 4.734

PM7_Ionization_Energy_ev 13.526

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -9.13

PM7_Electronigativity_ev 9.13

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 9.480994085532302

OPENEYE_Name 5,5-dimethyl-3-morpholin-4-ium-4-yl-cyclohex-2-en-1-one

SMILES C1=C(CC(CC1=O)(C)C)[NH+]2CCOCC2

Canonical_SMILES O=C1C=C(CC(C1)(C)C)[NH+]1CCOCC1

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/p+1/fC12H20NO2/h13H/q+1

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/p+1

AuxInfo 1/1/N:11,12,6,7,8,9,1,4,5,2,3,10,13,14,15/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:2.9763,-1.6679,0;1.9911,-1.8392,0;3.6217,-2.4318,0;1.6477,-2.7839,0;3.2784,-3.3765,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.2897,-3.5574,0;.7728,-4.4301,0;2.8922,-5.2004,0;.8675,-.4975,0;4.6062,-2.2562,0;.8675,1.5129,0;3.1471,-1.198,0;1.2151,-2.5333,0;1.325,-3.1658,0;3.2806,-3.8765,0;3.771,-3.4621,0;-.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;1.0222,-4.8635,0;.5235,-3.9968,0;.3394,-4.6795,0;2.4228,-5.3725,0;3.3616,-5.0282,0;3.0644,-5.6698,0;.5465,-.8808,0;

Duplicates ChEBI183783_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183783_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183783_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183783_p7.sdf

Formula	C₁₂H₂₀NO₂
MW	210.3
InChIKey	AZJFAQDAOWAUAN-YLKODNCQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.7437
PSA	30.74
MR	63.8947
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.06825
PM7_Total_Energy_ev	-2513.81021
PM7_Electronic_Energy_ev	-16921.74779
PM7_Dipole_Debye	7.13178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.526
PM7_LUMO_Energy_ev	-4.734
PM7_COSMO_Area_square_ang	245.36
PM7_COSMO_Volue_cubic_ang	277.25
PM7_Electron_Affinity_ev	4.734
PM7_Ionization_Energy_ev	13.526
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-9.13
PM7_Electronigativity_ev	9.13
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	9.480994085532302
OPENEYE_Name	5,5-dimethyl-3-morpholin-4-ium-4-yl-cyclohex-2-en-1-one
SMILES	C1=C(CC(CC1=O)(C)C)[NH+]2CCOCC2
Canonical_SMILES	O=C1C=C(CC(C1)(C)C)[NH+]1CCOCC1
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/p+1/fC12H20NO2/h13H/q+1
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/p+1
AuxInfo	1/1/N:11,12,6,7,8,9,1,4,5,2,3,10,13,14,15/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:2.9763,-1.6679,0;1.9911,-1.8392,0;3.6217,-2.4318,0;1.6477,-2.7839,0;3.2784,-3.3765,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.2897,-3.5574,0;.7728,-4.4301,0;2.8922,-5.2004,0;.8675,-.4975,0;4.6062,-2.2562,0;.8675,1.5129,0;3.1471,-1.198,0;1.2151,-2.5333,0;1.325,-3.1658,0;3.2806,-3.8765,0;3.771,-3.4621,0;-.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;1.0222,-4.8635,0;.5235,-3.9968,0;.3394,-4.6795,0;2.4228,-5.3725,0;3.3616,-5.0282,0;3.0644,-5.6698,0;.5465,-.8808,0;
Duplicates	ChEBI183783_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183783_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183783_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183783_p7.sdf