CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183483_p7 (98296)

Formula C₂₃H₃₀FN₂O

MW 369.5

InChIKey OZDOSQNUJIXEOR-DKXINURRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.6739

PSA 24.75

MR 114.217

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.01433

PM7_Total_Energy_ev -4356.96538

PM7_Electronic_Energy_ev -36456.82551

PM7_Dipole_Debye 12.45014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.48

PM7_LUMO_Energy_ev -3.928

PM7_COSMO_Area_square_ang 408.63

PM7_COSMO_Volue_cubic_ang 481.91

PM7_Electron_Affinity_ev 3.928

PM7_Ionization_Energy_ev 11.48

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -7.704

PM7_Electronigativity_ev 7.704

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 7.8590593220338985

OPENEYE_Name ~{N}-(4-fluorophenyl)-2-methyl-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]propanamide

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3ccc(cc3)F)C(=O)C(C)C

Canonical_SMILES Fc1ccc(cc1)N(C(=O)C(C)C)[C@@H]1CC[N@H+](CC1)CCc1ccccc1

InChI 1/C23H29FN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3/p+1/fC23H30FN2O/h25H/q+1

InChI_3D 1S/C23H29FN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3/p+1

AuxInfo 1/1/N:19,20,1,2,3,4,5,8,9,6,7,21,14,15,22,16,17,23,10,12,11,18,13,27,24,25,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;;s10;s21;s13s19s20;s16s17s22;s11s13s18;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.1677,-3.7504,0;-.462,-3.1554,0;.823,-4.6946,0;-.8068,-4.0996,0;-2.4161,4.8783,0;.5235,-2.9855,0;-.166,-4.874,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.5173,-1.2936,0;3.3926,-2.7023,0;-1.7718,4.1135,0;-1.1275,3.3488,0;2.7506,-1.9356,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.5089,-5.8134,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.5878,5.9148,0;-3.5781,4.238,0;1.6601,-3.6633,0;-.7825,-2.7716,0;1.1452,-5.077,0;-1.2995,-4.1845,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.8383,-1.6769,0;3.1962,-.9103,0;3.9006,-.9726,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.3673,-2.2567,0;.3221,2.3928,0;

Duplicates ChEBI183483_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183483_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183483_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183483_p7.sdf

Formula	C₂₃H₃₀FN₂O
MW	369.5
InChIKey	OZDOSQNUJIXEOR-DKXINURRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.6739
PSA	24.75
MR	114.217
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.01433
PM7_Total_Energy_ev	-4356.96538
PM7_Electronic_Energy_ev	-36456.82551
PM7_Dipole_Debye	12.45014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.48
PM7_LUMO_Energy_ev	-3.928
PM7_COSMO_Area_square_ang	408.63
PM7_COSMO_Volue_cubic_ang	481.91
PM7_Electron_Affinity_ev	3.928
PM7_Ionization_Energy_ev	11.48
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-7.704
PM7_Electronigativity_ev	7.704
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	7.8590593220338985
OPENEYE_Name	~{N}-(4-fluorophenyl)-2-methyl-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]propanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3ccc(cc3)F)C(=O)C(C)C
Canonical_SMILES	Fc1ccc(cc1)N(C(=O)C(C)C)[C@@H]1CC[N@H+](CC1)CCc1ccccc1
InChI	1/C23H29FN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3/p+1/fC23H30FN2O/h25H/q+1
InChI_3D	1S/C23H29FN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3/p+1
AuxInfo	1/1/N:19,20,1,2,3,4,5,8,9,6,7,21,14,15,22,16,17,23,10,12,11,18,13,27,24,25,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;;s10;s21;s13s19s20;s16s17s22;s11s13s18;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.1677,-3.7504,0;-.462,-3.1554,0;.823,-4.6946,0;-.8068,-4.0996,0;-2.4161,4.8783,0;.5235,-2.9855,0;-.166,-4.874,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.5173,-1.2936,0;3.3926,-2.7023,0;-1.7718,4.1135,0;-1.1275,3.3488,0;2.7506,-1.9356,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.5089,-5.8134,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.5878,5.9148,0;-3.5781,4.238,0;1.6601,-3.6633,0;-.7825,-2.7716,0;1.1452,-5.077,0;-1.2995,-4.1845,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.8383,-1.6769,0;3.1962,-.9103,0;3.9006,-.9726,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.3673,-2.2567,0;.3221,2.3928,0;
Duplicates	ChEBI183483_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183483_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183483_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183483_p7.sdf