CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198741_p7 (2541668)

Formula C₂₄H₃₃F₂N₄O₂

MW 447.55

InChIKey SPSABLVMLIYTTE-OIWPPKRNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.6982

PSA 58.9

MR 125.014

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.28357

PM7_Total_Energy_ev -5653.55464

PM7_Electronic_Energy_ev -49101.20663

PM7_Dipole_Debye 26.88203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.63

PM7_LUMO_Energy_ev -3.677

PM7_COSMO_Area_square_ang 467.52

PM7_COSMO_Volue_cubic_ang 559.39

PM7_Electron_Affinity_ev 3.677

PM7_Ionization_Energy_ev 10.63

PM7_Energy_Gap_ev 6.953

PM7_Global_Hardness_ev 3.4765

PM7_Global_Softness_ev 0.2876456205954264

PM7_Chemical_Potential_ev -7.1535

PM7_Electronigativity_ev 7.1535

PM7_Back_Donation_Energy_ev -0.869125

PM7_Electrophilicity_ev 7.359781712929671

OPENEYE_Name 3-[[4-(4-fluorobutoxy)phenyl]methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea

SMILES c1cc(ccc1CNC(=O)N(C2CC[NH+](CC2)C)Cc3ccc(cn3)F)OCCCCF

Canonical_SMILES FCCCCOc1ccc(cc1)CNC(=O)N([C@@H]1CC[N@H+](CC1)C)Cc1ccc(cn1)F

InChI 1/C24H32F2N4O2/c1-29-13-10-22(11-14-29)30(18-21-7-6-20(26)17-27-21)24(31)28-16-19-4-8-23(9-5-19)32-15-3-2-12-25/h4-9,17,22H,2-3,10-16,18H2,1H3,(H,28,31)/p+1/fC24H33F2N4O2/h28-29H/q+1

InChI_3D 1S/C24H32F2N4O2/c1-29-13-10-22(11-14-29)30(18-21-7-6-20(26)17-27-21)24(31)28-16-19-4-8-23(9-5-19)32-15-3-2-12-25/h4-9,17,22H,2-3,10-16,18H2,1H3,(H,28,31)/p+1

AuxInfo 1/1/N:18,22,21,1,2,5,6,3,4,13,14,24,15,16,23,19,7,20,8,10,11,17,9,12,32,31,25,27,26,28,29,30/E:(4,5)(8,9)(10,11)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s13;s14;s13s14;;s8;s11;;s21;s21;s22;s7d11;s15s16s18;s12s19;s12s17s20;d12;s9s23;s10;s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s26;/rC:-6.0578,.4874,0;-6.9297,1.9873,0;-6.9268,-.0178,0;-7.7987,1.4822,0;;-.8675,.4975,0;.8675,1.5027,0;-6.0636,1.4874,0;-7.8017,.477,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.9561,5.1849,0;-1.6226,4.0749,0;-2.313,5.9575,0;-.9795,4.8475,0;-2.6077,4.2476,0;-1.3317,7.5427,0;-5.1991,1.9899,0;-1.735,2.0001,0;-8.6604,-2.0255,0;-8.6574,-3.0255,0;-8.6633,-1.0255,0;-8.6545,-4.0255,0;0,2.0104,0;-1.3214,5.7927,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.6663,-.0255,0;1.7328,-.0038,0;-8.6515,-5.0255,0;-5.6237,.2393,0;-6.9305,2.4873,0;-6.9239,-.5178,0;-8.2318,1.7322,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.3876,4.9324,0;-3.2794,5.5664,0;-1.1889,3.8262,0;-1.7927,3.6047,0;-2.7475,6.2049,0;-2.1457,6.4287,0;-.5465,5.0975,0;-.6574,4.4651,0;-3.0996,4.1583,0;-.8317,7.5456,0;-1.8317,7.5397,0;-1.3347,8.0426,0;-5.4504,2.4222,0;-4.9478,1.5576,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-9.1604,-2.027,0;-8.1604,-2.024,0;-8.1574,-3.024,0;-9.1574,-3.027,0;-9.1633,-1.027,0;-8.1633,-1.024,0;-9.1545,-4.027,0;-8.1545,-4.024,0;-4.336,2.9925,0;-.8292,5.8805,0;

Duplicates CHEMBL5198741_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198741_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198741_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198741_p7.sdf

Formula	C₂₄H₃₃F₂N₄O₂
MW	447.55
InChIKey	SPSABLVMLIYTTE-OIWPPKRNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.6982
PSA	58.9
MR	125.014
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.28357
PM7_Total_Energy_ev	-5653.55464
PM7_Electronic_Energy_ev	-49101.20663
PM7_Dipole_Debye	26.88203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.63
PM7_LUMO_Energy_ev	-3.677
PM7_COSMO_Area_square_ang	467.52
PM7_COSMO_Volue_cubic_ang	559.39
PM7_Electron_Affinity_ev	3.677
PM7_Ionization_Energy_ev	10.63
PM7_Energy_Gap_ev	6.953
PM7_Global_Hardness_ev	3.4765
PM7_Global_Softness_ev	0.2876456205954264
PM7_Chemical_Potential_ev	-7.1535
PM7_Electronigativity_ev	7.1535
PM7_Back_Donation_Energy_ev	-0.869125
PM7_Electrophilicity_ev	7.359781712929671
OPENEYE_Name	3-[[4-(4-fluorobutoxy)phenyl]methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea
SMILES	c1cc(ccc1CNC(=O)N(C2CC[NH+](CC2)C)Cc3ccc(cn3)F)OCCCCF
Canonical_SMILES	FCCCCOc1ccc(cc1)CNC(=O)N([C@@H]1CC[N@H+](CC1)C)Cc1ccc(cn1)F
InChI	1/C24H32F2N4O2/c1-29-13-10-22(11-14-29)30(18-21-7-6-20(26)17-27-21)24(31)28-16-19-4-8-23(9-5-19)32-15-3-2-12-25/h4-9,17,22H,2-3,10-16,18H2,1H3,(H,28,31)/p+1/fC24H33F2N4O2/h28-29H/q+1
InChI_3D	1S/C24H32F2N4O2/c1-29-13-10-22(11-14-29)30(18-21-7-6-20(26)17-27-21)24(31)28-16-19-4-8-23(9-5-19)32-15-3-2-12-25/h4-9,17,22H,2-3,10-16,18H2,1H3,(H,28,31)/p+1
AuxInfo	1/1/N:18,22,21,1,2,5,6,3,4,13,14,24,15,16,23,19,7,20,8,10,11,17,9,12,32,31,25,27,26,28,29,30/E:(4,5)(8,9)(10,11)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s13;s14;s13s14;;s8;s11;;s21;s21;s22;s7d11;s15s16s18;s12s19;s12s17s20;d12;s9s23;s10;s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s26;/rC:-6.0578,.4874,0;-6.9297,1.9873,0;-6.9268,-.0178,0;-7.7987,1.4822,0;;-.8675,.4975,0;.8675,1.5027,0;-6.0636,1.4874,0;-7.8017,.477,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.9561,5.1849,0;-1.6226,4.0749,0;-2.313,5.9575,0;-.9795,4.8475,0;-2.6077,4.2476,0;-1.3317,7.5427,0;-5.1991,1.9899,0;-1.735,2.0001,0;-8.6604,-2.0255,0;-8.6574,-3.0255,0;-8.6633,-1.0255,0;-8.6545,-4.0255,0;0,2.0104,0;-1.3214,5.7927,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.6663,-.0255,0;1.7328,-.0038,0;-8.6515,-5.0255,0;-5.6237,.2393,0;-6.9305,2.4873,0;-6.9239,-.5178,0;-8.2318,1.7322,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.3876,4.9324,0;-3.2794,5.5664,0;-1.1889,3.8262,0;-1.7927,3.6047,0;-2.7475,6.2049,0;-2.1457,6.4287,0;-.5465,5.0975,0;-.6574,4.4651,0;-3.0996,4.1583,0;-.8317,7.5456,0;-1.8317,7.5397,0;-1.3347,8.0426,0;-5.4504,2.4222,0;-4.9478,1.5576,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-9.1604,-2.027,0;-8.1604,-2.024,0;-8.1574,-3.024,0;-9.1574,-3.027,0;-9.1633,-1.027,0;-8.1633,-1.024,0;-9.1545,-4.027,0;-8.1545,-4.024,0;-4.336,2.9925,0;-.8292,5.8805,0;
Duplicates	CHEMBL5198741_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198741_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198741_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198741_p7.sdf