CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4628_p7 (1842)

Formula C₁₃H₂₀NO₂

MW 222.31

InChIKey YBQKKTNDAXVYGX-QEPAAVTONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.8846

PSA 30.74

MR 66.8857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.52382

PM7_Total_Energy_ev -2637.20134

PM7_Electronic_Energy_ev -18963.04908

PM7_Dipole_Debye 14.20925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.112

PM7_LUMO_Energy_ev -3.974

PM7_COSMO_Area_square_ang 245.5

PM7_COSMO_Volue_cubic_ang 283.11

PM7_Electron_Affinity_ev 3.974

PM7_Ionization_Energy_ev 13.112

PM7_Energy_Gap_ev 9.138

PM7_Global_Hardness_ev 4.569

PM7_Global_Softness_ev 0.2188662727073758

PM7_Chemical_Potential_ev -8.543

PM7_Electronigativity_ev 8.543

PM7_Back_Donation_Energy_ev -1.14225

PM7_Electrophilicity_ev 7.986742066097614

OPENEYE_Name (1~{R},2~{S},4~{R},5~{S})-2,4'-dimethylspiro[2-azoniabicyclo[2.2.2]octane-5,2'-3~{H}-pyran]-6'-one

SMILES C1=C(CC2(CC3CCC2C[NH+]3C)OC1=O)C

Canonical_SMILES CC1=CC(=O)O[C@@]2(C1)C[C@H]1CC[C@@H]2C[N@@H+]1C

InChI 1/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/p+1/fC13H20NO2/h14H/q+1

InChI_3D 1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/p+1/t10-,11-,13+/m1/s1

AuxInfo 1/1/N:12,13,5,6,1,4,7,8,2,9,10,3,11,14,15,16/F:m/rA:36cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s5s8;s6s7;s4s7s9;s2;;s8s10s13;d3;s3s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;/rC:;.002,1.4053,0;1.2188,-.7016,0;1.2123,2.1062,0;4.4013,1.3621,0;4.4296,2.7653,0;2.4383,2.8007,0;4.8602,1.3975,0;3.6492,.7031,0;3.6492,3.5094,0;2.4311,1.4047,0;-.864,1.9053,0;5.2059,3.739,0;4.8602,2.8007,0;1.2191,-1.7016,0;2.4398,.0022,0;-.433,-.25,0;.8904,2.4888,0;1.5332,2.4897,0;4.8885,1.4743,0;4.6291,.917,0;4.6756,3.2006,0;4.9118,2.6332,0;1.9458,2.7146,0;2.2662,3.2702,0;5.3527,1.4838,0;5.0303,.9273,0;3.6487,.2031,0;3.6492,4.0094,0;-.614,2.3383,0;-1.114,1.4723,0;-1.297,2.1554,0;4.7367,3.9119,0;5.6751,3.5662,0;5.3788,4.2082,0;5.3524,2.7129,0;

Duplicates ChEBI4628_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4628_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4628_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4628_p7.sdf

Formula	C₁₃H₂₀NO₂
MW	222.31
InChIKey	YBQKKTNDAXVYGX-QEPAAVTONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.8846
PSA	30.74
MR	66.8857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.52382
PM7_Total_Energy_ev	-2637.20134
PM7_Electronic_Energy_ev	-18963.04908
PM7_Dipole_Debye	14.20925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.112
PM7_LUMO_Energy_ev	-3.974
PM7_COSMO_Area_square_ang	245.5
PM7_COSMO_Volue_cubic_ang	283.11
PM7_Electron_Affinity_ev	3.974
PM7_Ionization_Energy_ev	13.112
PM7_Energy_Gap_ev	9.138
PM7_Global_Hardness_ev	4.569
PM7_Global_Softness_ev	0.2188662727073758
PM7_Chemical_Potential_ev	-8.543
PM7_Electronigativity_ev	8.543
PM7_Back_Donation_Energy_ev	-1.14225
PM7_Electrophilicity_ev	7.986742066097614
OPENEYE_Name	(1~{R},2~{S},4~{R},5~{S})-2,4'-dimethylspiro[2-azoniabicyclo[2.2.2]octane-5,2'-3~{H}-pyran]-6'-one
SMILES	C1=C(CC2(CC3CCC2C[NH+]3C)OC1=O)C
Canonical_SMILES	CC1=CC(=O)O[C@@]2(C1)C[C@H]1CC[C@@H]2C[N@@H+]1C
InChI	1/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/p+1/fC13H20NO2/h14H/q+1
InChI_3D	1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/p+1/t10-,11-,13+/m1/s1
AuxInfo	1/1/N:12,13,5,6,1,4,7,8,2,9,10,3,11,14,15,16/F:m/rA:36cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s5s8;s6s7;s4s7s9;s2;;s8s10s13;d3;s3s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;/rC:;.002,1.4053,0;1.2188,-.7016,0;1.2123,2.1062,0;4.4013,1.3621,0;4.4296,2.7653,0;2.4383,2.8007,0;4.8602,1.3975,0;3.6492,.7031,0;3.6492,3.5094,0;2.4311,1.4047,0;-.864,1.9053,0;5.2059,3.739,0;4.8602,2.8007,0;1.2191,-1.7016,0;2.4398,.0022,0;-.433,-.25,0;.8904,2.4888,0;1.5332,2.4897,0;4.8885,1.4743,0;4.6291,.917,0;4.6756,3.2006,0;4.9118,2.6332,0;1.9458,2.7146,0;2.2662,3.2702,0;5.3527,1.4838,0;5.0303,.9273,0;3.6487,.2031,0;3.6492,4.0094,0;-.614,2.3383,0;-1.114,1.4723,0;-1.297,2.1554,0;4.7367,3.9119,0;5.6751,3.5662,0;5.3788,4.2082,0;5.3524,2.7129,0;
Duplicates	ChEBI4628_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4628_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4628_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4628_p7.sdf