CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7631_p7 (3418)

Formula C₁₆H₂₂NO₃

MW 276.35

InChIKey ATKYNAZQGVYHIB-KCIGFBQHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.1317

PSA 63.14

MR 80.5692

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.86168

PM7_Total_Energy_ev -3328.27096

PM7_Electronic_Energy_ev -24592.96114

PM7_Dipole_Debye 16.64797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.825

PM7_LUMO_Energy_ev -3.435

PM7_COSMO_Area_square_ang 305.89

PM7_COSMO_Volue_cubic_ang 345.09

PM7_Electron_Affinity_ev 3.435

PM7_Ionization_Energy_ev 11.825

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -7.63

PM7_Electronigativity_ev 7.63

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 6.938843861740167

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

SMILES c1ccc(cc1)C(C(=O)OC2CC3CCC(C2)[NH2+]3)CO

Canonical_SMILES OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[NH2+]2

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/p+1/fC16H22NO3/h17H/q+1

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/p+1/t12-,13+,14-,15-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-2.4162,4.06,0;2.5311,2.7524,0;-1.5826,4.1415,0;

Duplicates ChEBI7631_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7631_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7631_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7631_p7.sdf

Formula	C₁₆H₂₂NO₃
MW	276.35
InChIKey	ATKYNAZQGVYHIB-KCIGFBQHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.1317
PSA	63.14
MR	80.5692
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.86168
PM7_Total_Energy_ev	-3328.27096
PM7_Electronic_Energy_ev	-24592.96114
PM7_Dipole_Debye	16.64797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.825
PM7_LUMO_Energy_ev	-3.435
PM7_COSMO_Area_square_ang	305.89
PM7_COSMO_Volue_cubic_ang	345.09
PM7_Electron_Affinity_ev	3.435
PM7_Ionization_Energy_ev	11.825
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-7.63
PM7_Electronigativity_ev	7.63
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	6.938843861740167
OPENEYE_Name	[(1~{S},5~{R})-8-azoniabicyclo[3.2.1]octan-3-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CC3CCC(C2)[NH2+]3)CO
Canonical_SMILES	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[NH2+]2
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/p+1/fC16H22NO3/h17H/q+1
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/p+1/t12-,13+,14-,15-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-2.4162,4.06,0;2.5311,2.7524,0;-1.5826,4.1415,0;
Duplicates	ChEBI7631_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7631_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7631_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7631_p7.sdf