CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9923_p7 (4545)

Formula C₁₃H₂₄NO₃

MW 242.34

InChIKey APLLVFVOTXZBFO-DLEHVIMANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.3238

PSA 50.97

MR 70.5975

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.61972

PM7_Total_Energy_ev -2987.39175

PM7_Electronic_Energy_ev -21411.62977

PM7_Dipole_Debye 14.70006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.301

PM7_LUMO_Energy_ev -3.854

PM7_COSMO_Area_square_ang 280.88

PM7_COSMO_Volue_cubic_ang 314.32

PM7_Electron_Affinity_ev 3.854

PM7_Ionization_Energy_ev 13.301

PM7_Energy_Gap_ev 9.447

PM7_Global_Hardness_ev 4.7235

PM7_Global_Softness_ev 0.2117074203450831

PM7_Chemical_Potential_ev -8.5775

PM7_Electronigativity_ev 8.5775

PM7_Back_Donation_Energy_ev -1.180875

PM7_Electrophilicity_ev 7.788028606965174

OPENEYE_Name [(1~{R},3~{R},5~{R},6~{R},8~{R})-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate

SMILES C(=O)(CC(C)C)OC1CC2CC(C(C1)[NH+]2C)O

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

InChI 1/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/p+1/fC13H24NO3/h14H/q+1

InChI_3D 1S/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/p+1/t9-,10+,11+,12+/m0/s1

AuxInfo 1/1/N:9,10,11,12,2,3,4,13,5,7,6,8,1,14,16,15,17/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s2s4;s3s6;;;;s1;s9s10s12;s5s6s11;d1;s8;s1s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s16;s14;/rC:1.3452,-1.091,0;-.3508,1.7098,0;-3.2953,1.6952,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-3.668,.7672,0;.8621,-3.2743,0;-.5445,-3.421,0;-2.8595,4.2911,0;.7153,-1.8677,0;.0854,-2.6444,0;-1.9728,3.8288,0;2.3328,-1.2482,0;-3.5365,-.2241,0;.9876,-.1572,0;-.2115,2.19,0;.1488,1.6898,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-4.1641,.8295,0;1.1771,-2.8859,0;.5472,-3.6626,0;1.2504,-3.5892,0;-.1561,-3.736,0;-.9328,-3.1061,0;-.8594,-3.8094,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;1.1037,-2.1827,0;.327,-1.5527,0;-.3029,-2.3294,0;-3.0744,-.415,0;-1.5826,4.1415,0;

Duplicates ChEBI9923_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9923_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9923_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9923_p7.sdf

Formula	C₁₃H₂₄NO₃
MW	242.34
InChIKey	APLLVFVOTXZBFO-DLEHVIMANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.3238
PSA	50.97
MR	70.5975
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.61972
PM7_Total_Energy_ev	-2987.39175
PM7_Electronic_Energy_ev	-21411.62977
PM7_Dipole_Debye	14.70006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.301
PM7_LUMO_Energy_ev	-3.854
PM7_COSMO_Area_square_ang	280.88
PM7_COSMO_Volue_cubic_ang	314.32
PM7_Electron_Affinity_ev	3.854
PM7_Ionization_Energy_ev	13.301
PM7_Energy_Gap_ev	9.447
PM7_Global_Hardness_ev	4.7235
PM7_Global_Softness_ev	0.2117074203450831
PM7_Chemical_Potential_ev	-8.5775
PM7_Electronigativity_ev	8.5775
PM7_Back_Donation_Energy_ev	-1.180875
PM7_Electrophilicity_ev	7.788028606965174
OPENEYE_Name	[(1~{R},3~{R},5~{R},6~{R},8~{R})-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate
SMILES	C(=O)(CC(C)C)OC1CC2CC(C(C1)[NH+]2C)O
Canonical_SMILES	CC(CC(=O)O[C@@H]1C[C@H]2C[C@H]([C@@H](C1)[N@@H+]2C)O)C
InChI	1/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/p+1/fC13H24NO3/h14H/q+1
InChI_3D	1S/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/p+1/t9-,10+,11+,12+/m0/s1
AuxInfo	1/1/N:9,10,11,12,2,3,4,13,5,7,6,8,1,14,16,15,17/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s2s4;s3s6;;;;s1;s9s10s12;s5s6s11;d1;s8;s1s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s16;s14;/rC:1.3452,-1.091,0;-.3508,1.7098,0;-3.2953,1.6952,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-3.668,.7672,0;.8621,-3.2743,0;-.5445,-3.421,0;-2.8595,4.2911,0;.7153,-1.8677,0;.0854,-2.6444,0;-1.9728,3.8288,0;2.3328,-1.2482,0;-3.5365,-.2241,0;.9876,-.1572,0;-.2115,2.19,0;.1488,1.6898,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-4.1641,.8295,0;1.1771,-2.8859,0;.5472,-3.6626,0;1.2504,-3.5892,0;-.1561,-3.736,0;-.9328,-3.1061,0;-.8594,-3.8094,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;1.1037,-2.1827,0;.327,-1.5527,0;-.3029,-2.3294,0;-3.0744,-.415,0;-1.5826,4.1415,0;
Duplicates	ChEBI9923_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9923_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9923_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9923_p7.sdf