CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185622_p7 (100231)

Formula C₂₇H₃₁ClFNO₈

MW 552

InChIKey ZFNLYKVTHNLKNZ-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.18

logP 2.4942

PSA 137.96

MR 139.438

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.28572

PM7_Total_Energy_ev -7013.86614

PM7_Electronic_Energy_ev -66212.28742

PM7_Dipole_Debye 27.7238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.733

PM7_LUMO_Energy_ev -2.172

PM7_COSMO_Area_square_ang 497.65

PM7_COSMO_Volue_cubic_ang 620.13

PM7_Electron_Affinity_ev 2.172

PM7_Ionization_Energy_ev 7.733

PM7_Energy_Gap_ev 5.561

PM7_Global_Hardness_ev 2.7805

PM7_Global_Softness_ev 0.3596475454055026

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -0.695125

PM7_Electrophilicity_ev 4.410583752922136

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxo-butyl]piperidin-1-ium-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Cl)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)F

Canonical_SMILES OC(=O)[C@H]1O[C@@H](O[C@@]2(CC[N@H+](CC2)CCCC(=O)c2ccc(cc2)F)c2ccc(cc2)Cl)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)/f/h30H

InChI_3D 1S/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)/p+1/t21-,22-,23+,24-,26-/m0/s1

AuxInfo 1/1/N:26,25,1,2,3,4,7,8,5,6,15,16,27,17,18,9,10,12,11,13,21,20,22,19,14,23,24,38,37,28,29,34,33,35,30,32,31,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(35,36)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;s15;s16;s14;s19;s20;s21;s22;s10s15s16;s13;s25;s26;s17s18s27;d13;d14;s19s23;s14;s20;s21;s22;s23s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s27;s27;s33;s34;s35;s28;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;2.1081,-1.1661,0;.7779,-2.2801,0;-3.0248,8.2916,0;-1.3933,7.7014,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-2.7202,6.5835,0;1.1236,-1.3417,0;-2.0363,8.474,0;2.4144,-2.883,0;-3.0604,5.6431,0;-5.1243,-1.2309,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3989,-1.5229,0;-3.738,-2.4692,0;-3.0893,-3.2302,0;-2.1048,-3.0546,0;-1.7656,-2.1083,0;;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-5.4728,-.2936,0;-2.411,-1.3377,0;-5.7619,-2.0013,0;-4.8537,-3.8174,0;-2.4843,-4.8723,0;-.3802,-3.3517,0;-1.1236,-1.3417,0;-1.6962,9.4143,0;3.0564,-3.6496,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.2789,-.6962,0;.2853,-2.3657,0;-3.3481,8.6731,0;-.9008,7.7878,0;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;-3.4033,-1.0229,0;-4.1725,-2.2217,0;-3.5208,-3.4827,0;-2.1033,-3.5546,0;-1.3319,-2.3571,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-5.3467,-3.734,0;-2.8042,-5.2566,0;-.2073,-3.8209,0;.3221,2.3928,0;

Duplicates ChEBI185622_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185622_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185622_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185622_p7.sdf

Formula	C₂₇H₃₁ClFNO₈
MW	552
InChIKey	ZFNLYKVTHNLKNZ-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.18
logP	2.4942
PSA	137.96
MR	139.438
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.28572
PM7_Total_Energy_ev	-7013.86614
PM7_Electronic_Energy_ev	-66212.28742
PM7_Dipole_Debye	27.7238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.733
PM7_LUMO_Energy_ev	-2.172
PM7_COSMO_Area_square_ang	497.65
PM7_COSMO_Volue_cubic_ang	620.13
PM7_Electron_Affinity_ev	2.172
PM7_Ionization_Energy_ev	7.733
PM7_Energy_Gap_ev	5.561
PM7_Global_Hardness_ev	2.7805
PM7_Global_Softness_ev	0.3596475454055026
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-0.695125
PM7_Electrophilicity_ev	4.410583752922136
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxo-butyl]piperidin-1-ium-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Cl)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)F
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](O[C@@]2(CC[N@H+](CC2)CCCC(=O)c2ccc(cc2)F)c2ccc(cc2)Cl)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)/f/h30H
InChI_3D	1S/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)/p+1/t21-,22-,23+,24-,26-/m0/s1
AuxInfo	1/1/N:26,25,1,2,3,4,7,8,5,6,15,16,27,17,18,9,10,12,11,13,21,20,22,19,14,23,24,38,37,28,29,34,33,35,30,32,31,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(35,36)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;s15;s16;s14;s19;s20;s21;s22;s10s15s16;s13;s25;s26;s17s18s27;d13;d14;s19s23;s14;s20;s21;s22;s23s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s27;s27;s33;s34;s35;s28;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;2.1081,-1.1661,0;.7779,-2.2801,0;-3.0248,8.2916,0;-1.3933,7.7014,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-2.7202,6.5835,0;1.1236,-1.3417,0;-2.0363,8.474,0;2.4144,-2.883,0;-3.0604,5.6431,0;-5.1243,-1.2309,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3989,-1.5229,0;-3.738,-2.4692,0;-3.0893,-3.2302,0;-2.1048,-3.0546,0;-1.7656,-2.1083,0;;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-5.4728,-.2936,0;-2.411,-1.3377,0;-5.7619,-2.0013,0;-4.8537,-3.8174,0;-2.4843,-4.8723,0;-.3802,-3.3517,0;-1.1236,-1.3417,0;-1.6962,9.4143,0;3.0564,-3.6496,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.2789,-.6962,0;.2853,-2.3657,0;-3.3481,8.6731,0;-.9008,7.7878,0;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;-3.4033,-1.0229,0;-4.1725,-2.2217,0;-3.5208,-3.4827,0;-2.1033,-3.5546,0;-1.3319,-2.3571,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-5.3467,-3.734,0;-2.8042,-5.2566,0;-.2073,-3.8209,0;.3221,2.3928,0;
Duplicates	ChEBI185622_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185622_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185622_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185622_p7.sdf