CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111627_s0_p0_t1 (12682)

Formula C₂₂H₂₅FNO₂

MW 354.44

InChIKey ZQAWCXQDWZTOND-UAODRBATNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.964

PSA 38.58

MR 104.576

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.02416

PM7_Total_Energy_ev -4274.57593

PM7_Electronic_Energy_ev -33494.33703

PM7_Dipole_Debye 11.18634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.139

PM7_LUMO_Energy_ev -3.341

PM7_COSMO_Area_square_ang 375.07

PM7_COSMO_Volue_cubic_ang 434.18

PM7_Electron_Affinity_ev 3.341

PM7_Ionization_Energy_ev 12.139

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -7.74

PM7_Electronigativity_ev 7.74

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 6.809229370311434

OPENEYE_Name (2~{R},3~{a}~{S})-2-[2-[4-(4-fluorobenzoyl)piperidin-1-ium-1-yl]ethyl]-3,3~{a}-dihydro-2~{H}-pentalen-1-one

SMILES c1cc(ccc1C(=O)C2CC[NH+](CC2)CCC3C(=O)C4=CC=CC4C3)F

Canonical_SMILES Fc1ccc(cc1)C(=O)[C@@H]1CC[N@@H+](CC1)CC[C@H]1C[C@@H]2C(=CC=C2)C1=O

InChI 1/C22H24FNO2/c23-19-6-4-15(5-7-19)21(25)16-8-11-24(12-9-16)13-10-18-14-17-2-1-3-20(17)22(18)26/h1-7,16-18H,8-14H2/p+1/fC22H25FNO2/h24H/q+1

InChI_3D 1S/C22H24FNO2/c23-19-6-4-15(5-7-19)21(25)16-8-11-24(12-9-16)13-10-18-14-17-2-1-3-20(17)22(18)26/h1-7,16-18H,8-14H2/p+1/t17-,18+/m1/s1

AuxInfo 1/1/N:7,9,8,1,2,3,4,13,14,21,16,17,22,15,5,20,18,19,6,10,12,11,26,23,25,24/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;s10;s5;;;;s13;s14;s9s10s15;s11s15;s12s13s14;s19;s21;s16s17s22;d11;d12;s6;s1;s2;s3;s4;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;/rC:1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;.0912,-4.1695,0;-5.9535,5.8801,0;-5.4866,4.9958,0;-5.2565,6.5973,0;-4.5012,5.1663,0;-3.5965,4.7272,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-3.3733,6.339,0;-.8675,1.5027,0;.8675,1.5027,0;-4.359,6.1562,0;-2.8993,5.4519,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-3.4209,3.7427,0;2.1086,-1.169,0;-.2517,-5.1089,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-6.4484,5.9512,0;-5.7072,4.547,0;-5.3418,7.09,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.5143,6.8187,0;-2.9105,6.5283,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.2909,6.6515,0;-2.4854,5.7323,0;-.321,-.3833,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL111627_s0_p0_t1;CHEMBL111627_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111627_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111627_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111627_s0_p0_t1.sdf

Formula	C₂₂H₂₅FNO₂
MW	354.44
InChIKey	ZQAWCXQDWZTOND-UAODRBATNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.964
PSA	38.58
MR	104.576
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.02416
PM7_Total_Energy_ev	-4274.57593
PM7_Electronic_Energy_ev	-33494.33703
PM7_Dipole_Debye	11.18634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.139
PM7_LUMO_Energy_ev	-3.341
PM7_COSMO_Area_square_ang	375.07
PM7_COSMO_Volue_cubic_ang	434.18
PM7_Electron_Affinity_ev	3.341
PM7_Ionization_Energy_ev	12.139
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-7.74
PM7_Electronigativity_ev	7.74
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	6.809229370311434
OPENEYE_Name	(2~{R},3~{a}~{S})-2-[2-[4-(4-fluorobenzoyl)piperidin-1-ium-1-yl]ethyl]-3,3~{a}-dihydro-2~{H}-pentalen-1-one
SMILES	c1cc(ccc1C(=O)C2CC[NH+](CC2)CCC3C(=O)C4=CC=CC4C3)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)[C@@H]1CC[N@@H+](CC1)CC[C@H]1C[C@@H]2C(=CC=C2)C1=O
InChI	1/C22H24FNO2/c23-19-6-4-15(5-7-19)21(25)16-8-11-24(12-9-16)13-10-18-14-17-2-1-3-20(17)22(18)26/h1-7,16-18H,8-14H2/p+1/fC22H25FNO2/h24H/q+1
InChI_3D	1S/C22H24FNO2/c23-19-6-4-15(5-7-19)21(25)16-8-11-24(12-9-16)13-10-18-14-17-2-1-3-20(17)22(18)26/h1-7,16-18H,8-14H2/p+1/t17-,18+/m1/s1
AuxInfo	1/1/N:7,9,8,1,2,3,4,13,14,21,16,17,22,15,5,20,18,19,6,10,12,11,26,23,25,24/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;s10;s5;;;;s13;s14;s9s10s15;s11s15;s12s13s14;s19;s21;s16s17s22;d11;d12;s6;s1;s2;s3;s4;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;/rC:1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;.0912,-4.1695,0;-5.9535,5.8801,0;-5.4866,4.9958,0;-5.2565,6.5973,0;-4.5012,5.1663,0;-3.5965,4.7272,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-3.3733,6.339,0;-.8675,1.5027,0;.8675,1.5027,0;-4.359,6.1562,0;-2.8993,5.4519,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-3.4209,3.7427,0;2.1086,-1.169,0;-.2517,-5.1089,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-6.4484,5.9512,0;-5.7072,4.547,0;-5.3418,7.09,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.5143,6.8187,0;-2.9105,6.5283,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.2909,6.6515,0;-2.4854,5.7323,0;-.321,-.3833,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL111627_s0_p0_t1;CHEMBL111627_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111627_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111627_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111627_s0_p0_t1.sdf