CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109776_p7 (10531)

Formula C₂₇H₃₀FN₂O

MW 417.55

InChIKey QUXIGJBRICTBKX-DSGMZPFVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 5.8766

PSA 33.54

MR 127.457

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.50741

PM7_Total_Energy_ev -4848.30638

PM7_Electronic_Energy_ev -41563.84703

PM7_Dipole_Debye 15.94596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.259

PM7_LUMO_Energy_ev -3.95

PM7_COSMO_Area_square_ang 456.1

PM7_COSMO_Volue_cubic_ang 535.4

PM7_Electron_Affinity_ev 3.95

PM7_Ionization_Energy_ev 11.259

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -7.6045

PM7_Electronigativity_ev 7.6045

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 7.911946948967027

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

SMILES c1ccc(cc1)C(c2ccccc2)NC(=O)CC3CC[NH+](CC3)Cc4ccc(cc4)F

Canonical_SMILES O=C(NC(c1ccccc1)c1ccccc1)C[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)F

InChI 1/C27H29FN2O/c28-25-13-11-22(12-14-25)20-30-17-15-21(16-18-30)19-26(31)29-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,27H,15-20H2,(H,29,31)/p+1/fC27H30FN2O/h29-30H/q+1

InChI_3D 1S/C27H29FN2O/c28-25-13-11-22(12-14-25)20-30-17-15-21(16-18-30)19-26(31)29-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,27H,15-20H2,(H,29,31)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,20,21,22,23,26,25,24,15,16,17,18,19,27,31,29,28,30/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(23,24)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;;s20;s21;s20s21;s15;s19s24;s16s17;s22s23s25;s19s27;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s29;s28;/rC:5.807,-5.5853,0;6.2756,-.288,0;4.8225,-5.7608,0;6.1527,-4.6469,0;6.4512,-1.2725,0;5.3372,.0577,0;4.1771,-4.9902,0;5.5073,-3.8762,0;5.6805,-1.9178,0;4.5666,-.5877,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-1.7718,4.1135,0;4.5162,-4.044,0;4.7343,-1.5787,0;-3.0671,5.6511,0;1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;3.3926,-2.7023,0;0,2.0104,0;2.7506,-1.9356,0;1.4227,-3.0477,0;-3.7114,6.4158,0;6.128,-5.9686,0;6.659,.0331,0;4.6517,-6.2308,0;6.6453,-4.5612,0;6.9211,-1.4432,0;5.2516,.5503,0;3.6849,-5.078,0;5.6801,-3.4071,0;5.7683,-2.4101,0;4.0974,-.4148,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.5069,-1.0206,0;3.0093,-3.0233,0;2.9221,-1.466,0;.3221,2.3928,0;

Duplicates CHEMBL109776_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109776_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109776_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109776_p7.sdf

Formula	C₂₇H₃₀FN₂O
MW	417.55
InChIKey	QUXIGJBRICTBKX-DSGMZPFVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	5.8766
PSA	33.54
MR	127.457
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.50741
PM7_Total_Energy_ev	-4848.30638
PM7_Electronic_Energy_ev	-41563.84703
PM7_Dipole_Debye	15.94596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.259
PM7_LUMO_Energy_ev	-3.95
PM7_COSMO_Area_square_ang	456.1
PM7_COSMO_Volue_cubic_ang	535.4
PM7_Electron_Affinity_ev	3.95
PM7_Ionization_Energy_ev	11.259
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-7.6045
PM7_Electronigativity_ev	7.6045
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	7.911946948967027
OPENEYE_Name	~{N}-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]acetamide
SMILES	c1ccc(cc1)C(c2ccccc2)NC(=O)CC3CC[NH+](CC3)Cc4ccc(cc4)F
Canonical_SMILES	O=C(NC(c1ccccc1)c1ccccc1)C[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)F
InChI	1/C27H29FN2O/c28-25-13-11-22(12-14-25)20-30-17-15-21(16-18-30)19-26(31)29-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,27H,15-20H2,(H,29,31)/p+1/fC27H30FN2O/h29-30H/q+1
InChI_3D	1S/C27H29FN2O/c28-25-13-11-22(12-14-25)20-30-17-15-21(16-18-30)19-26(31)29-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,27H,15-20H2,(H,29,31)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,20,21,22,23,26,25,24,15,16,17,18,19,27,31,29,28,30/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(23,24)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;;s20;s21;s20s21;s15;s19s24;s16s17;s22s23s25;s19s27;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s29;s28;/rC:5.807,-5.5853,0;6.2756,-.288,0;4.8225,-5.7608,0;6.1527,-4.6469,0;6.4512,-1.2725,0;5.3372,.0577,0;4.1771,-4.9902,0;5.5073,-3.8762,0;5.6805,-1.9178,0;4.5666,-.5877,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-1.7718,4.1135,0;4.5162,-4.044,0;4.7343,-1.5787,0;-3.0671,5.6511,0;1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;3.3926,-2.7023,0;0,2.0104,0;2.7506,-1.9356,0;1.4227,-3.0477,0;-3.7114,6.4158,0;6.128,-5.9686,0;6.659,.0331,0;4.6517,-6.2308,0;6.6453,-4.5612,0;6.9211,-1.4432,0;5.2516,.5503,0;3.6849,-5.078,0;5.6801,-3.4071,0;5.7683,-2.4101,0;4.0974,-.4148,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.5069,-1.0206,0;3.0093,-3.0233,0;2.9221,-1.466,0;.3221,2.3928,0;
Duplicates	CHEMBL109776_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109776_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109776_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109776_p7.sdf