CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7631_p0 (3417)

Formula C₁₆H₂₁NO₃

MW 275.35

InChIKey ATKYNAZQGVYHIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 1.9175

PSA 58.56

MR 79.6065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.49407

PM7_Total_Energy_ev -3320.90836

PM7_Electronic_Energy_ev -24210.94301

PM7_Dipole_Debye 2.00187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -0.077

PM7_COSMO_Area_square_ang 302.29

PM7_COSMO_Volue_cubic_ang 341.23

PM7_Electron_Affinity_ev 0.077

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 9.311

PM7_Global_Hardness_ev 4.6555

PM7_Global_Softness_ev 0.214799699280421

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -1.163875

PM7_Electrophilicity_ev 2.405386773708517

OPENEYE_Name [(1~{S},5~{R})-8-azabicyclo[3.2.1]octan-3-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate

SMILES c1ccc(cc1)C(C(=O)OC2CC3CCC(C2)N3)CO

Canonical_SMILES OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2

InChI 1/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2

InChI_3D 1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12-,13+,14-,15-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,8,9,10,11,15,6,12,13,14,16,7,17,19,18,20/E:(2,3)(4,5)(6,7)(8,9)(12,13)/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;s6s7s15;s12s13;d7;s15;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s17;s19;/rC:6.3187,-.1287,0;5.691,-.9072,0;5.9637,.8062,0;4.6983,-.7493,0;4.971,.9642,0;4.3333,.1873,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;2.7622,1.4499,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.9194,2.4375,0;.9876,-.1572,0;6.8125,-.2073,0;5.8705,-1.3739,0;6.2793,1.1941,0;4.3845,-1.1385,0;4.7936,1.4316,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;-2.0214,4.3264,0;2.5311,2.7524,0;

Duplicates ChEBI7631_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7631_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7631_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7631_p0.sdf

Formula	C₁₆H₂₁NO₃
MW	275.35
InChIKey	ATKYNAZQGVYHIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	1.9175
PSA	58.56
MR	79.6065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.49407
PM7_Total_Energy_ev	-3320.90836
PM7_Electronic_Energy_ev	-24210.94301
PM7_Dipole_Debye	2.00187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-0.077
PM7_COSMO_Area_square_ang	302.29
PM7_COSMO_Volue_cubic_ang	341.23
PM7_Electron_Affinity_ev	0.077
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	9.311
PM7_Global_Hardness_ev	4.6555
PM7_Global_Softness_ev	0.214799699280421
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-1.163875
PM7_Electrophilicity_ev	2.405386773708517
OPENEYE_Name	[(1~{S},5~{R})-8-azabicyclo[3.2.1]octan-3-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CC3CCC(C2)N3)CO
Canonical_SMILES	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2
InChI	1/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2
InChI_3D	1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12-,13+,14-,15-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,8,9,10,11,15,6,12,13,14,16,7,17,19,18,20/E:(2,3)(4,5)(6,7)(8,9)(12,13)/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;s6s7s15;s12s13;d7;s15;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s17;s19;/rC:6.3187,-.1287,0;5.691,-.9072,0;5.9637,.8062,0;4.6983,-.7493,0;4.971,.9642,0;4.3333,.1873,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;2.7622,1.4499,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.9194,2.4375,0;.9876,-.1572,0;6.8125,-.2073,0;5.8705,-1.3739,0;6.2793,1.1941,0;4.3845,-1.1385,0;4.7936,1.4316,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;-2.0214,4.3264,0;2.5311,2.7524,0;
Duplicates	ChEBI7631_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7631_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7631_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7631_p0.sdf