CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184336_s0_p7 (99070)

Formula C₁₃H₂₂NO₂

MW 224.32

InChIKey KUBGFNFNLFGTGA-LXASSSJQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 1.73

logP 1.9645

PSA 30.74

MR 67.3597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.94197

PM7_Total_Energy_ev -2664.82856

PM7_Electronic_Energy_ev -19726.35239

PM7_Dipole_Debye 13.08784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.167

PM7_LUMO_Energy_ev -3.894

PM7_COSMO_Area_square_ang 246.68

PM7_COSMO_Volue_cubic_ang 288.45

PM7_Electron_Affinity_ev 3.894

PM7_Ionization_Energy_ev 13.167

PM7_Energy_Gap_ev 9.273

PM7_Global_Hardness_ev 4.6365

PM7_Global_Softness_ev 0.21567993098242208

PM7_Chemical_Potential_ev -8.5305

PM7_Electronigativity_ev 8.5305

PM7_Back_Donation_Energy_ev -1.159125

PM7_Electrophilicity_ev 7.847452846975089

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

SMILES C1(=O)CC(CC2(O1)CC3CCC2C[NH+]3C)C

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

InChI 1/C13H21NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h9-11H,3-8H2,1-2H3/p+1/fC13H22NO2/h14H/q+1

InChI_3D 1S/C13H21NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h9-11H,3-8H2,1-2H3/p+1/t9-,10-,11-,13+/m0/s1

AuxInfo 1/1/N:12,13,3,4,2,5,6,7,9,8,10,1,11,14,15,16/F:m/rA:38cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s3s7;s2s5;s4s6;s5s6s8;s9;;s7s10s13;d1;s1s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;/rC:.002,1.4053,0;;4.4013,1.3621,0;4.4296,2.7653,0;2.4398,.0022,0;2.4383,2.8007,0;4.8602,1.3975,0;3.6492,.7031,0;1.2188,-.7016,0;3.6492,3.5094,0;2.4311,1.4047,0;1.8616,-1.4677,0;5.4652,4.4428,0;4.8602,2.8007,0;-.864,1.9053,0;1.2123,2.1062,0;-.1708,-.4699,0;-.4924,.0871,0;4.8885,1.4743,0;4.6291,.917,0;4.6756,3.2006,0;4.9118,2.6332,0;2.9319,.0909,0;2.6116,-.4674,0;1.9458,2.7146,0;2.2662,3.2702,0;5.3527,1.4838,0;5.0303,.9273,0;3.6487,.2031,0;.8976,-1.0848,0;3.6492,4.0094,0;2.2446,-1.1463,0;1.4785,-1.789,0;2.1829,-1.8507,0;4.996,4.6157,0;5.9344,4.2699,0;5.638,4.912,0;5.3524,2.7129,0;

Duplicates ChEBI184336_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184336_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184336_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184336_s0_p7.sdf

Formula	C₁₃H₂₂NO₂
MW	224.32
InChIKey	KUBGFNFNLFGTGA-LXASSSJQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	1.73
logP	1.9645
PSA	30.74
MR	67.3597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.94197
PM7_Total_Energy_ev	-2664.82856
PM7_Electronic_Energy_ev	-19726.35239
PM7_Dipole_Debye	13.08784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.167
PM7_LUMO_Energy_ev	-3.894
PM7_COSMO_Area_square_ang	246.68
PM7_COSMO_Volue_cubic_ang	288.45
PM7_Electron_Affinity_ev	3.894
PM7_Ionization_Energy_ev	13.167
PM7_Energy_Gap_ev	9.273
PM7_Global_Hardness_ev	4.6365
PM7_Global_Softness_ev	0.21567993098242208
PM7_Chemical_Potential_ev	-8.5305
PM7_Electronigativity_ev	8.5305
PM7_Back_Donation_Energy_ev	-1.159125
PM7_Electrophilicity_ev	7.847452846975089
OPENEYE_Name	(1~{S},2~{R},4~{S},4'~{R},5~{R})-2,4'-dimethylspiro[2-azoniabicyclo[2.2.2]octane-5,6'-tetrahydropyran]-2'-one
SMILES	C1(=O)CC(CC2(O1)CC3CCC2C[NH+]3C)C
Canonical_SMILES	C[C@H]1CC(=O)O[C@]2(C1)C[C@@H]1CC[C@H]2C[N@H+]1C
InChI	1/C13H21NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h9-11H,3-8H2,1-2H3/p+1/fC13H22NO2/h14H/q+1
InChI_3D	1S/C13H21NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h9-11H,3-8H2,1-2H3/p+1/t9-,10-,11-,13+/m0/s1
AuxInfo	1/1/N:12,13,3,4,2,5,6,7,9,8,10,1,11,14,15,16/F:m/rA:38cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s3s7;s2s5;s4s6;s5s6s8;s9;;s7s10s13;d1;s1s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;/rC:.002,1.4053,0;;4.4013,1.3621,0;4.4296,2.7653,0;2.4398,.0022,0;2.4383,2.8007,0;4.8602,1.3975,0;3.6492,.7031,0;1.2188,-.7016,0;3.6492,3.5094,0;2.4311,1.4047,0;1.8616,-1.4677,0;5.4652,4.4428,0;4.8602,2.8007,0;-.864,1.9053,0;1.2123,2.1062,0;-.1708,-.4699,0;-.4924,.0871,0;4.8885,1.4743,0;4.6291,.917,0;4.6756,3.2006,0;4.9118,2.6332,0;2.9319,.0909,0;2.6116,-.4674,0;1.9458,2.7146,0;2.2662,3.2702,0;5.3527,1.4838,0;5.0303,.9273,0;3.6487,.2031,0;.8976,-1.0848,0;3.6492,4.0094,0;2.2446,-1.1463,0;1.4785,-1.789,0;2.1829,-1.8507,0;4.996,4.6157,0;5.9344,4.2699,0;5.638,4.912,0;5.3524,2.7129,0;
Duplicates	ChEBI184336_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184336_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184336_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184336_s0_p7.sdf