CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6752_s0 (3025)

Formula C₂₁H₂₅NO₃

MW 339.43

InChIKey QVXXCOQHOPMUHU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 2.6633

PSA 46.53

MR 102.435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.8971

PM7_Total_Energy_ev -3985.32169

PM7_Electronic_Energy_ev -34005.13776

PM7_Dipole_Debye 23.62405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.761

PM7_LUMO_Energy_ev -1.448

PM7_COSMO_Area_square_ang 344.13

PM7_COSMO_Volue_cubic_ang 434.98

PM7_Electron_Affinity_ev 1.448

PM7_Ionization_Energy_ev 6.761

PM7_Energy_Gap_ev 5.313

PM7_Global_Hardness_ev 2.6565

PM7_Global_Softness_ev 0.3764351590438547

PM7_Chemical_Potential_ev -4.1045

PM7_Electronigativity_ev 4.1045

PM7_Back_Donation_Energy_ev -0.664125

PM7_Electrophilicity_ev 3.1708865518539433

OPENEYE_Name 2-[(3~{R})-1,1-dimethylpiperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenyl-ethanolate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCC[N+](C3)(C)C)[O-]

Canonical_SMILES O=C(C(c1ccccc1)(c1ccccc1)O)O[C@@H]1CCC[N+](C1)(C)C

InChI 1/C21H25NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19H,9,14-16H2,1-2H3

InChI_3D 1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1/t19-/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,14,7,8,9,10,15,16,17,11,12,18,13,21,22,24,23,25/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:22+1,24-1/rA:50cCCCCCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;;s15s17;;;s11s12s13;s16s17s19s20;s21;d13;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:7.9221,.8552,0;4.8676,-3.4982,0;7.2823,1.6237,0;7.5819,-.0852,0;5.6362,-2.8583,0;3.9273,-3.1579,0;6.2922,1.4501,0;6.5918,-.2588,0;5.4626,-1.8682,0;3.7537,-2.1678,0;5.9419,.508,0;4.5204,-1.518,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;1.1275,3.3488,0;4.2182,.2057,0;0,2.0104,0;4.0455,1.1907,0;2.8903,-.9063,0;2.5912,.7997,0;8.4146,.9415,0;4.954,-3.9906,0;7.4544,2.0931,0;7.9035,-.4681,0;6.1056,-3.0305,0;3.5444,-3.4795,0;5.9723,1.8344,0;6.4217,-.729,0;5.8469,-1.5483,0;3.2835,-1.9978,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;

Duplicates ChEBI6752_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6752_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6752_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6752_s0.sdf

Formula	C₂₁H₂₅NO₃
MW	339.43
InChIKey	QVXXCOQHOPMUHU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	2.6633
PSA	46.53
MR	102.435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.8971
PM7_Total_Energy_ev	-3985.32169
PM7_Electronic_Energy_ev	-34005.13776
PM7_Dipole_Debye	23.62405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.761
PM7_LUMO_Energy_ev	-1.448
PM7_COSMO_Area_square_ang	344.13
PM7_COSMO_Volue_cubic_ang	434.98
PM7_Electron_Affinity_ev	1.448
PM7_Ionization_Energy_ev	6.761
PM7_Energy_Gap_ev	5.313
PM7_Global_Hardness_ev	2.6565
PM7_Global_Softness_ev	0.3764351590438547
PM7_Chemical_Potential_ev	-4.1045
PM7_Electronigativity_ev	4.1045
PM7_Back_Donation_Energy_ev	-0.664125
PM7_Electrophilicity_ev	3.1708865518539433
OPENEYE_Name	2-[(3~{R})-1,1-dimethylpiperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenyl-ethanolate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCC[N+](C3)(C)C)[O-]
Canonical_SMILES	O=C(C(c1ccccc1)(c1ccccc1)O)O[C@@H]1CCC[N+](C1)(C)C
InChI	1/C21H25NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19H,9,14-16H2,1-2H3
InChI_3D	1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1/t19-/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,14,7,8,9,10,15,16,17,11,12,18,13,21,22,24,23,25/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:22+1,24-1/rA:50cCCCCCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;;s15s17;;;s11s12s13;s16s17s19s20;s21;d13;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:7.9221,.8552,0;4.8676,-3.4982,0;7.2823,1.6237,0;7.5819,-.0852,0;5.6362,-2.8583,0;3.9273,-3.1579,0;6.2922,1.4501,0;6.5918,-.2588,0;5.4626,-1.8682,0;3.7537,-2.1678,0;5.9419,.508,0;4.5204,-1.518,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;1.1275,3.3488,0;4.2182,.2057,0;0,2.0104,0;4.0455,1.1907,0;2.8903,-.9063,0;2.5912,.7997,0;8.4146,.9415,0;4.954,-3.9906,0;7.4544,2.0931,0;7.9035,-.4681,0;6.1056,-3.0305,0;3.5444,-3.4795,0;5.9723,1.8344,0;6.4217,-.729,0;5.8469,-1.5483,0;3.2835,-1.9978,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;
Duplicates	ChEBI6752_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6752_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6752_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6752_s0.sdf