CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198770_p7 (2541702)

Formula C₂₆H₂₉FN₃O₂

MW 434.53

InChIKey XRRLLIQZQWJAIY-NYWZSUFQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 3.8966

PSA 62.64

MR 126.445

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.77502

PM7_Total_Energy_ev -5193.30402

PM7_Electronic_Energy_ev -47221.19064

PM7_Dipole_Debye 12.88982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.298

PM7_LUMO_Energy_ev -3.497

PM7_COSMO_Area_square_ang 434.53

PM7_COSMO_Volue_cubic_ang 540.82

PM7_Electron_Affinity_ev 3.497

PM7_Ionization_Energy_ev 11.298

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -7.3975

PM7_Electronigativity_ev 7.3975

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 7.014870689655172

OPENEYE_Name diethyl-[[2-[[[3-[(2-fluorobenzoyl)amino]benzoyl]amino]methyl]phenyl]methyl]ammonium

SMILES c1ccc(c(c1)C(=O)Nc2cccc(c2)C(=O)NCc3ccccc3C[NH+](CC)CC)F

Canonical_SMILES CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccccc1F)CC

InChI 1/C26H28FN3O2/c1-3-30(4-2)18-21-11-6-5-10-20(21)17-28-25(31)19-12-9-13-22(16-19)29-26(32)23-14-7-8-15-24(23)27/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/p+1/fC26H29FN3O2/h28-30H/q+1

InChI_3D 1S/C26H28FN3O2/c1-3-30(4-2)18-21-11-6-5-10-20(21)17-28-25(31)19-12-9-13-22(16-19)29-26(32)23-14-7-8-15-24(23)27/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/p+1

AuxInfo 1/1/N:21,22,25,26,2,3,1,4,5,8,9,7,10,6,11,12,23,24,13,15,16,17,14,18,19,20,32,28,27,29,30,31/E:(1,2)(3,4)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;d5;s2;s3;s5;s4;;s7d12;d6;d8;d9s15;d10s12;d11s14;s13;s14;;;s15;s16;s21;s22;s17s20;s19s23;s24s25s26;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;4.3793,9.2501,0;3.5184,9.759,0;-.8675,.4975,0;5.211,1.9951,0;.8675,.4975,0;5.2111,2.9951,0;4.3748,8.2501,0;2.6442,9.2628,0;4.339,1.495,0;-.8675,1.5027,0;3.4759,3.0001,0;4.3479,3.5002,0;.8675,1.5027,0;3.5006,7.7539,0;2.6309,8.2578,0;3.467,1.995,0;0,2.0104,0;4.3556,5.2502,0;1.735,2.0001,0;-.0957,9.0099,0;1.8788,5.5312,0;3.4962,6.7539,0;1.7612,7.7642,0;.3979,8.1402,0;1.3851,6.4009,0;2.5995,1.4976,0;3.4918,5.754,0;.8915,7.2705,0;5.2239,5.7463,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;4.8141,9.497,0;3.5228,10.259,0;-1.3001,.2469,0;5.6436,1.7444,0;1.3001,.2469,0;5.6448,3.2438,0;4.8064,7.9976,0;2.2138,9.5173,0;4.339,.995,0;-1.3012,1.7514,0;3.0444,3.2527,0;.3391,9.2567,0;-.5306,8.7631,0;-.3425,9.4447,0;1.4439,5.2844,0;2.3136,5.778,0;2.1256,5.0963,0;3.9962,6.7517,0;2.9962,6.7561,0;1.5144,8.199,0;2.008,7.3293,0;-.0369,7.8934,0;.8327,8.387,0;1.82,6.6477,0;.9503,6.154,0;2.5981,.9976,0;3.0577,5.5059,0;.4567,7.0237,0;

Duplicates CHEMBL5198770_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198770_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198770_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198770_p7.sdf

Formula	C₂₆H₂₉FN₃O₂
MW	434.53
InChIKey	XRRLLIQZQWJAIY-NYWZSUFQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	3.8966
PSA	62.64
MR	126.445
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.77502
PM7_Total_Energy_ev	-5193.30402
PM7_Electronic_Energy_ev	-47221.19064
PM7_Dipole_Debye	12.88982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.298
PM7_LUMO_Energy_ev	-3.497
PM7_COSMO_Area_square_ang	434.53
PM7_COSMO_Volue_cubic_ang	540.82
PM7_Electron_Affinity_ev	3.497
PM7_Ionization_Energy_ev	11.298
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-7.3975
PM7_Electronigativity_ev	7.3975
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	7.014870689655172
OPENEYE_Name	diethyl-[[2-[[[3-[(2-fluorobenzoyl)amino]benzoyl]amino]methyl]phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)C(=O)Nc2cccc(c2)C(=O)NCc3ccccc3C[NH+](CC)CC)F
Canonical_SMILES	CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccccc1F)CC
InChI	1/C26H28FN3O2/c1-3-30(4-2)18-21-11-6-5-10-20(21)17-28-25(31)19-12-9-13-22(16-19)29-26(32)23-14-7-8-15-24(23)27/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/p+1/fC26H29FN3O2/h28-30H/q+1
InChI_3D	1S/C26H28FN3O2/c1-3-30(4-2)18-21-11-6-5-10-20(21)17-28-25(31)19-12-9-13-22(16-19)29-26(32)23-14-7-8-15-24(23)27/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/p+1
AuxInfo	1/1/N:21,22,25,26,2,3,1,4,5,8,9,7,10,6,11,12,23,24,13,15,16,17,14,18,19,20,32,28,27,29,30,31/E:(1,2)(3,4)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;d5;s2;s3;s5;s4;;s7d12;d6;d8;d9s15;d10s12;d11s14;s13;s14;;;s15;s16;s21;s22;s17s20;s19s23;s24s25s26;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;4.3793,9.2501,0;3.5184,9.759,0;-.8675,.4975,0;5.211,1.9951,0;.8675,.4975,0;5.2111,2.9951,0;4.3748,8.2501,0;2.6442,9.2628,0;4.339,1.495,0;-.8675,1.5027,0;3.4759,3.0001,0;4.3479,3.5002,0;.8675,1.5027,0;3.5006,7.7539,0;2.6309,8.2578,0;3.467,1.995,0;0,2.0104,0;4.3556,5.2502,0;1.735,2.0001,0;-.0957,9.0099,0;1.8788,5.5312,0;3.4962,6.7539,0;1.7612,7.7642,0;.3979,8.1402,0;1.3851,6.4009,0;2.5995,1.4976,0;3.4918,5.754,0;.8915,7.2705,0;5.2239,5.7463,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;4.8141,9.497,0;3.5228,10.259,0;-1.3001,.2469,0;5.6436,1.7444,0;1.3001,.2469,0;5.6448,3.2438,0;4.8064,7.9976,0;2.2138,9.5173,0;4.339,.995,0;-1.3012,1.7514,0;3.0444,3.2527,0;.3391,9.2567,0;-.5306,8.7631,0;-.3425,9.4447,0;1.4439,5.2844,0;2.3136,5.778,0;2.1256,5.0963,0;3.9962,6.7517,0;2.9962,6.7561,0;1.5144,8.199,0;2.008,7.3293,0;-.0369,7.8934,0;.8327,8.387,0;1.82,6.6477,0;.9503,6.154,0;2.5981,.9976,0;3.0577,5.5059,0;.4567,7.0237,0;
Duplicates	CHEMBL5198770_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198770_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198770_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198770_p7.sdf