CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191904_p7 (2534247)

Formula C₂₆H₃₆FN₄O₂

MW 455.6

InChIKey BQGLPDFQLBNUGU-BNJPSLDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 4.2384

PSA 50.11

MR 138.273

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.00666

PM7_Total_Energy_ev -5473.76086

PM7_Electronic_Energy_ev -52690.08655

PM7_Dipole_Debye 8.41947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.748

PM7_LUMO_Energy_ev -3.441

PM7_COSMO_Area_square_ang 454.31

PM7_COSMO_Volue_cubic_ang 572.43

PM7_Electron_Affinity_ev 3.441

PM7_Ionization_Energy_ev 10.748

PM7_Energy_Gap_ev 7.307

PM7_Global_Hardness_ev 3.6535

PM7_Global_Softness_ev 0.2737101409607226

PM7_Chemical_Potential_ev -7.0945

PM7_Electronigativity_ev 7.0945

PM7_Back_Donation_Energy_ev -0.913375

PM7_Electrophilicity_ev 6.888179861776379

OPENEYE_Name 4-(fluoromethyl)-~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-~{N}-(2-pyridyl)cyclohexanecarboxamide

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCN(c3ccccn3)C(=O)C4CCC(CC4)CF)OC

Canonical_SMILES FC[C@@H]1CC[C@@H](CC1)C(=O)N(c1ccccn1)CC[NH+]1CCN(CC1)c1ccccc1OC

InChI 1/C26H35FN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-8,13,21-22H,9-12,14-20H2,1H3/p+1/fC26H36FN4O2/h29H/q+1

InChI_3D 1S/C26H35FN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-8,13,21-22H,9-12,14-20H2,1H3/p+1/t21-,22+

AuxInfo 1/1/N:23,1,2,3,4,5,6,7,15,16,13,14,8,19,20,25,17,18,26,24,22,21,9,10,11,12,33,27,29,28,30,31,32/E:(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;;;s13;s14;;;s17;s18;s12s13s14;s15s16;;s22;;s25;d8s11;s9s17s18;s19s20s25;s11s12s26;d12;s10s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:9.5701,.0353,0;9.9186,.9726,0;;-.8675,.4975,0;8.5851,-.1373,0;9.2756,1.7452,0;.8675,.4975,0;-.8675,1.5027,0;7.942,.6352,0;8.284,1.5804,0;.8675,1.5027,0;1.7379,3.0001,0;-.76,4.0524,0;.8715,4.6425,0;-1.1019,4.9976,0;.5296,5.5878,0;6.3172,1.2311,0;6.6167,-.4777,0;5.3272,1.0576,0;5.6267,-.6512,0;.225,3.8796,0;-.4589,5.7701,0;7.5102,3.8638,0;-1.9744,6.6451,0;3.4641,.995,0;2.5995,1.4976,0;0,2.0104,0;6.9571,.4626,0;4.977,.1156,0;1.735,2.0001,0;2.6054,3.4976,0;7.1645,2.9255,0;-2.8404,7.1452,0;9.89,-.349,0;10.4115,1.0568,0;0,-.5,0;-1.3001,.2469,0;8.4129,-.6068,0;9.4498,2.2138,0;1.3001,.2469,0;-1.3012,1.7514,0;-.76,3.5524,0;-1.2525,3.966,0;1.3053,4.8912,0;1.1914,4.2582,0;-1.5349,4.7476,0;-1.4241,5.38,0;.5326,6.0878,0;1.0224,5.6727,0;6.7509,1.4798,0;6.1471,1.7013,0;6.6166,-.9777,0;7.1092,-.5641,0;5.3287,1.5576,0;4.8352,1.1468,0;5.1944,-.9024,0;5.7981,-1.1209,0;.0535,3.4099,0;-.286,6.2393,0;7.9794,3.6909,0;7.0411,4.0367,0;7.6831,4.333,0;-2.2244,6.2121,0;-1.7244,7.0782,0;3.2128,.5628,0;3.7154,1.4273,0;2.8508,1.9299,0;2.3483,1.0653,0;4.656,-.2677,0;

Duplicates CHEMBL5191904_p7;CHEMBL5192711_p7;CHEMBL5199056_p7;CHEMBL5222145_p7;CHEMBL5222183_p7;CHEMBL5222456_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191904_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191904_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191904_p7.sdf

Formula	C₂₆H₃₆FN₄O₂
MW	455.6
InChIKey	BQGLPDFQLBNUGU-BNJPSLDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	4.2384
PSA	50.11
MR	138.273
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.00666
PM7_Total_Energy_ev	-5473.76086
PM7_Electronic_Energy_ev	-52690.08655
PM7_Dipole_Debye	8.41947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.748
PM7_LUMO_Energy_ev	-3.441
PM7_COSMO_Area_square_ang	454.31
PM7_COSMO_Volue_cubic_ang	572.43
PM7_Electron_Affinity_ev	3.441
PM7_Ionization_Energy_ev	10.748
PM7_Energy_Gap_ev	7.307
PM7_Global_Hardness_ev	3.6535
PM7_Global_Softness_ev	0.2737101409607226
PM7_Chemical_Potential_ev	-7.0945
PM7_Electronigativity_ev	7.0945
PM7_Back_Donation_Energy_ev	-0.913375
PM7_Electrophilicity_ev	6.888179861776379
OPENEYE_Name	4-(fluoromethyl)-~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-~{N}-(2-pyridyl)cyclohexanecarboxamide
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCN(c3ccccn3)C(=O)C4CCC(CC4)CF)OC
Canonical_SMILES	FC[C@@H]1CC[C@@H](CC1)C(=O)N(c1ccccn1)CC[NH+]1CCN(CC1)c1ccccc1OC
InChI	1/C26H35FN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-8,13,21-22H,9-12,14-20H2,1H3/p+1/fC26H36FN4O2/h29H/q+1
InChI_3D	1S/C26H35FN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-8,13,21-22H,9-12,14-20H2,1H3/p+1/t21-,22+
AuxInfo	1/1/N:23,1,2,3,4,5,6,7,15,16,13,14,8,19,20,25,17,18,26,24,22,21,9,10,11,12,33,27,29,28,30,31,32/E:(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;;;s13;s14;;;s17;s18;s12s13s14;s15s16;;s22;;s25;d8s11;s9s17s18;s19s20s25;s11s12s26;d12;s10s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:9.5701,.0353,0;9.9186,.9726,0;;-.8675,.4975,0;8.5851,-.1373,0;9.2756,1.7452,0;.8675,.4975,0;-.8675,1.5027,0;7.942,.6352,0;8.284,1.5804,0;.8675,1.5027,0;1.7379,3.0001,0;-.76,4.0524,0;.8715,4.6425,0;-1.1019,4.9976,0;.5296,5.5878,0;6.3172,1.2311,0;6.6167,-.4777,0;5.3272,1.0576,0;5.6267,-.6512,0;.225,3.8796,0;-.4589,5.7701,0;7.5102,3.8638,0;-1.9744,6.6451,0;3.4641,.995,0;2.5995,1.4976,0;0,2.0104,0;6.9571,.4626,0;4.977,.1156,0;1.735,2.0001,0;2.6054,3.4976,0;7.1645,2.9255,0;-2.8404,7.1452,0;9.89,-.349,0;10.4115,1.0568,0;0,-.5,0;-1.3001,.2469,0;8.4129,-.6068,0;9.4498,2.2138,0;1.3001,.2469,0;-1.3012,1.7514,0;-.76,3.5524,0;-1.2525,3.966,0;1.3053,4.8912,0;1.1914,4.2582,0;-1.5349,4.7476,0;-1.4241,5.38,0;.5326,6.0878,0;1.0224,5.6727,0;6.7509,1.4798,0;6.1471,1.7013,0;6.6166,-.9777,0;7.1092,-.5641,0;5.3287,1.5576,0;4.8352,1.1468,0;5.1944,-.9024,0;5.7981,-1.1209,0;.0535,3.4099,0;-.286,6.2393,0;7.9794,3.6909,0;7.0411,4.0367,0;7.6831,4.333,0;-2.2244,6.2121,0;-1.7244,7.0782,0;3.2128,.5628,0;3.7154,1.4273,0;2.8508,1.9299,0;2.3483,1.0653,0;4.656,-.2677,0;
Duplicates	CHEMBL5191904_p7;CHEMBL5192711_p7;CHEMBL5199056_p7;CHEMBL5222145_p7;CHEMBL5222183_p7;CHEMBL5222456_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191904_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191904_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191904_p7.sdf