CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194786_s0_p7 (2537424)

Formula C₂₆H₃₇FN₃O₂

MW 442.6

InChIKey RQRGLHKBMMCLMN-NCFCGFNYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 4.0288

PSA 46.01

MR 128.355

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.28435

PM7_Total_Energy_ev -5302.35144

PM7_Electronic_Energy_ev -50417.45845

PM7_Dipole_Debye 15.55934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.998

PM7_LUMO_Energy_ev -2.891

PM7_COSMO_Area_square_ang 464.33

PM7_COSMO_Volue_cubic_ang 574.47

PM7_Electron_Affinity_ev 2.891

PM7_Ionization_Energy_ev 10.998

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -6.9445

PM7_Electronigativity_ev 6.9445

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 5.9486962193166395

OPENEYE_Name [(1~{R},3~{S})-3-[(4-fluorophenyl)methyl-[(4-isobutoxyphenyl)methylcarbamoyl]amino]cyclopentyl]-dimethyl-ammonium

SMILES c1cc(ccc1CNC(=O)N(C2CCC(C2)[NH+](C)C)Cc3ccc(cc3)F)OCC(C)C

Canonical_SMILES CC(COc1ccc(cc1)CNC(=O)N([C@H]1CC[C@H](C1)[NH+](C)C)Cc1ccc(cc1)F)C

InChI 1/C26H36FN3O2/c1-19(2)18-32-25-13-7-20(8-14-25)16-28-26(31)30(17-21-5-9-22(27)10-6-21)24-12-11-23(15-24)29(3)4/h5-10,13-14,19,23-24H,11-12,15-18H2,1-4H3,(H,28,31)/p+1/fC26H37FN3O2/h28-29H/q+1

InChI_3D 1S/C26H36FN3O2/c1-19(2)18-32-25-13-7-20(8-14-25)16-28-26(31)30(17-21-5-9-22(27)10-6-21)24-12-11-23(15-24)29(3)4/h5-10,13-14,19,23-24H,11-12,15-18H2,1-4H3,(H,28,31)/p+1/t23-,24+/m1/s1

AuxInfo 1/1/N:19,20,21,22,3,4,1,2,7,8,15,14,5,6,16,23,24,25,26,9,10,12,18,17,11,13,32,27,29,28,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;;s14s16;s15s16;;;;;s9;s10;;s19s20s25;s13s23;s13s17s24;s18s21s22;d13;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5952,-6.25,0;-3.4627,-4.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4657,-6.7526,0;-4.3332,-5.2501,0;;-2.5981,-5.25,0;0,2.0104,0;-4.3391,-6.2552,0;-.866,-3.25,0;1.6017,-5.4357,0;1.6027,-6.4371,0;.0596,-5.938,0;.6495,-5.125,0;.6512,-6.7446,0;-2.2321,3.8944,0;-2.5981,5.2604,0;.4502,-8.7501,0;1.7706,-9.2564,0;0,-1.75,0;-1.7321,-4.75,0;-.866,4.2604,0;-1.7321,4.7604,0;0,-2.75,0;-.866,-4.25,0;1.3635,-8.343,0;-1.7321,-2.75,0;0,3.7604,0;-5.2052,-6.7552,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,-6.4994,0;-3.4619,-4.2475,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4642,-7.2526,0;-4.7655,-4.9988,0;1.7059,-4.9467,0;2.099,-5.4879,0;2.1,-6.3848,0;1.7063,-6.9263,0;-.3109,-6.2737,0;-.3126,-5.6041,0;.8532,-4.6684,0;.2187,-6.9956,0;-1.799,3.6444,0;-2.6651,4.1444,0;-2.4821,3.4614,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;.6537,-9.2068,0;.2466,-8.2934,0;-.0065,-8.9537,0;2.2273,-9.0529,0;1.3139,-9.46,0;1.9742,-9.7131,0;.5,-1.75,0;-.5,-1.75,0;-1.9821,-4.317,0;-1.4821,-5.183,0;-.616,4.6934,0;-1.116,3.8274,0;-1.4821,5.1934,0;.433,-3,0;1.8202,-8.1395,0;

Duplicates CHEMBL5194786_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194786_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194786_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194786_s0_p7.sdf

Formula	C₂₆H₃₇FN₃O₂
MW	442.6
InChIKey	RQRGLHKBMMCLMN-NCFCGFNYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	4.0288
PSA	46.01
MR	128.355
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.28435
PM7_Total_Energy_ev	-5302.35144
PM7_Electronic_Energy_ev	-50417.45845
PM7_Dipole_Debye	15.55934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.998
PM7_LUMO_Energy_ev	-2.891
PM7_COSMO_Area_square_ang	464.33
PM7_COSMO_Volue_cubic_ang	574.47
PM7_Electron_Affinity_ev	2.891
PM7_Ionization_Energy_ev	10.998
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-6.9445
PM7_Electronigativity_ev	6.9445
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	5.9486962193166395
OPENEYE_Name	[(1~{R},3~{S})-3-[(4-fluorophenyl)methyl-[(4-isobutoxyphenyl)methylcarbamoyl]amino]cyclopentyl]-dimethyl-ammonium
SMILES	c1cc(ccc1CNC(=O)N(C2CCC(C2)[NH+](C)C)Cc3ccc(cc3)F)OCC(C)C
Canonical_SMILES	CC(COc1ccc(cc1)CNC(=O)N([C@H]1CC[C@H](C1)[NH+](C)C)Cc1ccc(cc1)F)C
InChI	1/C26H36FN3O2/c1-19(2)18-32-25-13-7-20(8-14-25)16-28-26(31)30(17-21-5-9-22(27)10-6-21)24-12-11-23(15-24)29(3)4/h5-10,13-14,19,23-24H,11-12,15-18H2,1-4H3,(H,28,31)/p+1/fC26H37FN3O2/h28-29H/q+1
InChI_3D	1S/C26H36FN3O2/c1-19(2)18-32-25-13-7-20(8-14-25)16-28-26(31)30(17-21-5-9-22(27)10-6-21)24-12-11-23(15-24)29(3)4/h5-10,13-14,19,23-24H,11-12,15-18H2,1-4H3,(H,28,31)/p+1/t23-,24+/m1/s1
AuxInfo	1/1/N:19,20,21,22,3,4,1,2,7,8,15,14,5,6,16,23,24,25,26,9,10,12,18,17,11,13,32,27,29,28,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;;s14s16;s15s16;;;;;s9;s10;;s19s20s25;s13s23;s13s17s24;s18s21s22;d13;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5952,-6.25,0;-3.4627,-4.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4657,-6.7526,0;-4.3332,-5.2501,0;;-2.5981,-5.25,0;0,2.0104,0;-4.3391,-6.2552,0;-.866,-3.25,0;1.6017,-5.4357,0;1.6027,-6.4371,0;.0596,-5.938,0;.6495,-5.125,0;.6512,-6.7446,0;-2.2321,3.8944,0;-2.5981,5.2604,0;.4502,-8.7501,0;1.7706,-9.2564,0;0,-1.75,0;-1.7321,-4.75,0;-.866,4.2604,0;-1.7321,4.7604,0;0,-2.75,0;-.866,-4.25,0;1.3635,-8.343,0;-1.7321,-2.75,0;0,3.7604,0;-5.2052,-6.7552,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,-6.4994,0;-3.4619,-4.2475,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4642,-7.2526,0;-4.7655,-4.9988,0;1.7059,-4.9467,0;2.099,-5.4879,0;2.1,-6.3848,0;1.7063,-6.9263,0;-.3109,-6.2737,0;-.3126,-5.6041,0;.8532,-4.6684,0;.2187,-6.9956,0;-1.799,3.6444,0;-2.6651,4.1444,0;-2.4821,3.4614,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;.6537,-9.2068,0;.2466,-8.2934,0;-.0065,-8.9537,0;2.2273,-9.0529,0;1.3139,-9.46,0;1.9742,-9.7131,0;.5,-1.75,0;-.5,-1.75,0;-1.9821,-4.317,0;-1.4821,-5.183,0;-.616,4.6934,0;-1.116,3.8274,0;-1.4821,5.1934,0;.433,-3,0;1.8202,-8.1395,0;
Duplicates	CHEMBL5194786_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194786_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194786_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194786_s0_p7.sdf