CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177583_s0_p7 (93844)

Formula C₂₁H₂₆ClFNO₂

MW 378.89

InChIKey WNZBBTJFOIOEMP-LOMFETSANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.4284

PSA 44.9

MR 107.185

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.33825

PM7_Total_Energy_ev -4433.72041

PM7_Electronic_Energy_ev -33360.27001

PM7_Dipole_Debye 4.3661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.02

PM7_LUMO_Energy_ev -3.544

PM7_COSMO_Area_square_ang 402.97

PM7_COSMO_Volue_cubic_ang 456.92

PM7_Electron_Affinity_ev 3.544

PM7_Ionization_Energy_ev 12.02

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -7.782

PM7_Electronigativity_ev 7.782

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 7.1448235016517225

OPENEYE_Name 4-(4-chlorophenyl)-1-[(4~{R})-4-(4-fluorophenyl)-4-hydroxy-butyl]piperidin-1-ium-4-ol

SMILES c1cc(ccc1C2(CC[NH+](CC2)CCCC(c3ccc(cc3)F)O)O)Cl

Canonical_SMILES Fc1ccc(cc1)[C@@H](CCC[N@@H+]1CC[C@@](CC1)(O)c1ccc(cc1)Cl)O

InChI 1/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/p+1/fC21H26ClFNO2/h24H/q+1

InChI_3D 1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/p+1/t20-/m1/s1

AuxInfo 1/1/N:18,19,3,4,1,2,7,8,5,6,13,14,20,15,16,10,9,12,11,21,17,26,25,22,24,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;;s18;s18;s10s19;s15s16s20;s17;s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s23;s24;s22;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;-4.6887,6.2294,0;-3.3618,7.3473,0;-5.3363,6.9982,0;-4.0094,8.116,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;-3.7047,6.4079,0;-5,7.9454,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-1.1236,-1.3417,0;-2.2956,6.2874,0;-5.6443,8.7102,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;-4.8581,5.759,0;-2.8694,7.4344,0;-5.8283,6.9089,0;-3.8379,8.5857,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-1.6161,-1.2553,0;-1.8254,6.1173,0;.3221,2.3928,0;

Duplicates ChEBI177583_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177583_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177583_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177583_s0_p7.sdf

Formula	C₂₁H₂₆ClFNO₂
MW	378.89
InChIKey	WNZBBTJFOIOEMP-LOMFETSANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.4284
PSA	44.9
MR	107.185
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.33825
PM7_Total_Energy_ev	-4433.72041
PM7_Electronic_Energy_ev	-33360.27001
PM7_Dipole_Debye	4.3661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.02
PM7_LUMO_Energy_ev	-3.544
PM7_COSMO_Area_square_ang	402.97
PM7_COSMO_Volue_cubic_ang	456.92
PM7_Electron_Affinity_ev	3.544
PM7_Ionization_Energy_ev	12.02
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-7.782
PM7_Electronigativity_ev	7.782
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	7.1448235016517225
OPENEYE_Name	4-(4-chlorophenyl)-1-[(4~{R})-4-(4-fluorophenyl)-4-hydroxy-butyl]piperidin-1-ium-4-ol
SMILES	c1cc(ccc1C2(CC[NH+](CC2)CCCC(c3ccc(cc3)F)O)O)Cl
Canonical_SMILES	Fc1ccc(cc1)[C@@H](CCC[N@@H+]1CC[C@@](CC1)(O)c1ccc(cc1)Cl)O
InChI	1/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/p+1/fC21H26ClFNO2/h24H/q+1
InChI_3D	1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/p+1/t20-/m1/s1
AuxInfo	1/1/N:18,19,3,4,1,2,7,8,5,6,13,14,20,15,16,10,9,12,11,21,17,26,25,22,24,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;;s18;s18;s10s19;s15s16s20;s17;s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s23;s24;s22;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;-4.6887,6.2294,0;-3.3618,7.3473,0;-5.3363,6.9982,0;-4.0094,8.116,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;-3.7047,6.4079,0;-5,7.9454,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-1.1236,-1.3417,0;-2.2956,6.2874,0;-5.6443,8.7102,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;-4.8581,5.759,0;-2.8694,7.4344,0;-5.8283,6.9089,0;-3.8379,8.5857,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-1.6161,-1.2553,0;-1.8254,6.1173,0;.3221,2.3928,0;
Duplicates	ChEBI177583_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177583_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177583_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177583_s0_p7.sdf