CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31681_m1 (9668)

Formula C₁₈H₂₆NO₃

MW 304.41

InChIKey PIPAJLPNWZMYQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.0343

PSA 46.53

MR 90.3718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.22097

PM7_Total_Energy_ev -3627.9115

PM7_Electronic_Energy_ev -29007.41279

PM7_Dipole_Debye 15.376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.753

PM7_LUMO_Energy_ev -3.667

PM7_COSMO_Area_square_ang 332.34

PM7_COSMO_Volue_cubic_ang 388.07

PM7_Electron_Affinity_ev 3.667

PM7_Ionization_Energy_ev 11.753

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -7.71

PM7_Electronigativity_ev 7.71

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 7.351484046500124

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

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

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

InChI 1/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1

InChI_3D 1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16-,17-/m1/s1

AuxInfo 1/0/N:15,16,1,2,3,4,5,8,9,10,11,17,6,12,13,14,18,7,19,21,20,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:19+1/rA:48cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;;;s6s7s17;s12s13s15s16;d7;s17;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s21;/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;;-2.8595,4.2911,0;-1.1924,4.4541,0;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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;2.5311,2.7524,0;

Duplicates ChEBI31681_m1;ChEBI134749

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31681_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31681_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31681_m1.sdf

Formula	C₁₈H₂₆NO₃
MW	304.41
InChIKey	PIPAJLPNWZMYQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.0343
PSA	46.53
MR	90.3718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.22097
PM7_Total_Energy_ev	-3627.9115
PM7_Electronic_Energy_ev	-29007.41279
PM7_Dipole_Debye	15.376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.753
PM7_LUMO_Energy_ev	-3.667
PM7_COSMO_Area_square_ang	332.34
PM7_COSMO_Volue_cubic_ang	388.07
PM7_Electron_Affinity_ev	3.667
PM7_Ionization_Energy_ev	11.753
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-7.71
PM7_Electronigativity_ev	7.71
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	7.351484046500124
OPENEYE_Name	[(1~{S},5~{R})-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CC3CCC(C2)[N+]3(C)C)CO
Canonical_SMILES	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
InChI	1/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1
InChI_3D	1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16-,17-/m1/s1
AuxInfo	1/0/N:15,16,1,2,3,4,5,8,9,10,11,17,6,12,13,14,18,7,19,21,20,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:19+1/rA:48cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;;;s6s7s17;s12s13s15s16;d7;s17;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s21;/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;;-2.8595,4.2911,0;-1.1924,4.4541,0;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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;2.5311,2.7524,0;
Duplicates	ChEBI31681_m1;ChEBI134749
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31681_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31681_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31681_m1.sdf