CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9923_p0 (4544)

Formula C₁₃H₂₃NO₃

MW 241.33

InChIKey APLLVFVOTXZBFO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.1096

PSA 49.77

MR 69.6348

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.29705

PM7_Total_Energy_ev -2980.21757

PM7_Electronic_Energy_ev -21023.11253

PM7_Dipole_Debye 3.21516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev 1.35

PM7_COSMO_Area_square_ang 279.14

PM7_COSMO_Volue_cubic_ang 311.15

PM7_Electron_Affinity_ev -1.35

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 10.497

PM7_Global_Hardness_ev 5.2485

PM7_Global_Softness_ev 0.1905306277984186

PM7_Chemical_Potential_ev -3.8985

PM7_Electronigativity_ev 3.8985

PM7_Back_Donation_Energy_ev -1.312125

PM7_Electrophilicity_ev 1.4478710345813088

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

SMILES C(=O)(CC(C)C)OC1CC2CC(C(C1)N2C)O

Canonical_SMILES CC(CC(=O)O[C@@H]1C[C@H]2C[C@H]([C@@H](C1)N2C)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

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/t9-,10+,11+,12+/m0/s1

AuxInfo 1/0/N:9,10,11,12,2,3,4,13,5,7,6,8,1,14,16,15,17/E:(1,2)/rA:40cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;.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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;1.1037,-2.1827,0;.327,-1.5527,0;-.3029,-2.3294,0;-3.0744,-.415,0;

Duplicates ChEBI9923_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9923_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9923_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9923_p0.sdf

Formula	C₁₃H₂₃NO₃
MW	241.33
InChIKey	APLLVFVOTXZBFO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.1096
PSA	49.77
MR	69.6348
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.29705
PM7_Total_Energy_ev	-2980.21757
PM7_Electronic_Energy_ev	-21023.11253
PM7_Dipole_Debye	3.21516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	1.35
PM7_COSMO_Area_square_ang	279.14
PM7_COSMO_Volue_cubic_ang	311.15
PM7_Electron_Affinity_ev	-1.35
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	10.497
PM7_Global_Hardness_ev	5.2485
PM7_Global_Softness_ev	0.1905306277984186
PM7_Chemical_Potential_ev	-3.8985
PM7_Electronigativity_ev	3.8985
PM7_Back_Donation_Energy_ev	-1.312125
PM7_Electrophilicity_ev	1.4478710345813088
OPENEYE_Name	[(1~{R},3~{R},5~{R},6~{R},8~{R})-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate
SMILES	C(=O)(CC(C)C)OC1CC2CC(C(C1)N2C)O
Canonical_SMILES	CC(CC(=O)O[C@@H]1C[C@H]2C[C@H]([C@@H](C1)N2C)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
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/t9-,10+,11+,12+/m0/s1
AuxInfo	1/0/N:9,10,11,12,2,3,4,13,5,7,6,8,1,14,16,15,17/E:(1,2)/rA:40cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;.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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;1.1037,-2.1827,0;.327,-1.5527,0;-.3029,-2.3294,0;-3.0744,-.415,0;
Duplicates	ChEBI9923_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9923_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9923_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9923_p0.sdf