CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185596_p7 (2527388)

Formula C₂₆H₂₈FN₄O

MW 431.53

InChIKey SGEKIYLUCINCMP-GYIDUYMGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

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 0

XLogP3 0

XLogP 4.67

logP 4.7962

PSA 43.52

MR 130.612

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.9099

PM7_Total_Energy_ev -5068.18175

PM7_Electronic_Energy_ev -44354.29595

PM7_Dipole_Debye 11.25015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.029

PM7_LUMO_Energy_ev -3.614

PM7_COSMO_Area_square_ang 454.11

PM7_COSMO_Volue_cubic_ang 533.7

PM7_Electron_Affinity_ev 3.614

PM7_Ionization_Energy_ev 11.029

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -7.3215

PM7_Electronigativity_ev 7.3215

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 7.229178995279838

OPENEYE_Name 1-[(4-fluorophenyl)methyl]-~{N}-[1-[2-(4-methoxyphenyl)ethyl]azetidin-1-ium-3-yl]benzimidazol-2-amine

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)NC4C[NH+](C4)CCc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)CC[N@@H+]1C[C@@H](C1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2

InChI 1/C26H27FN4O/c1-32-23-12-8-19(9-13-23)14-15-30-17-22(18-30)28-26-29-24-4-2-3-5-25(24)31(26)16-20-6-10-21(27)11-7-20/h2-13,22H,14-18H2,1H3,(H,28,29)/p+1/fC26H28FN4O/h28,30H/q+1

InChI_3D 1S/C26H27FN4O/c1-32-23-12-8-19(9-13-23)14-15-30-17-22(18-30)28-26-29-24-4-2-3-5-25(24)31(26)16-20-6-10-21(27)11-7-20/h2-13,22H,14-18H2,1H3,(H,28,29)/p+1

AuxInfo 1/1/N:23,1,2,7,8,5,6,3,4,11,12,9,10,24,26,25,20,21,13,14,18,22,17,15,16,19,32,30,27,29,28,31/E:(6,7)(8,9)(10,11)(12,13)(17,18)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;;;s20s21;;s13;s14;s24;s15d19;s16s19s25;s20s21s26;s19s22;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s29;/rC:;0,1.0058,0;9.402,-4.6237,0;7.8995,-5.4913,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;9.9047,-5.4942,0;8.4022,-6.3618,0;2.9513,4.9161,0;4.6013,4.3799,0;8.402,-4.6266,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;9.4073,-6.3676,0;3.9332,5.1309,0;3.2858,.5022,0;5.6609,-1.8792,0;6.0268,-.5132,0;5.1609,-1.0132,0;10.9074,-7.2336,0;7.902,-3.7606,0;3.0029,2.2678,0;7.4019,-2.8946,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5268,-1.3792,0;4.2858,.5023,0;9.9074,-7.2336,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;9.6514,-4.1903,0;7.3995,-5.4906,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;10.4047,-5.4927,0;8.1509,-6.7941,0;2.6156,5.2867,0;5.0907,4.4824,0;5.2279,-2.1292,0;5.9109,-2.3122,0;6.4598,-.2632,0;5.7768,-.0802,0;4.7279,-1.2633,0;10.9073,-6.7336,0;10.9074,-7.7336,0;11.4074,-7.2335,0;8.335,-3.5106,0;7.469,-4.0107,0;3.4784,2.1133,0;2.5273,2.4224,0;7.8349,-2.6446,0;6.9689,-3.1447,0;4.5358,.9353,0;6.9598,-1.1291,0;

Duplicates CHEMBL5185596_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185596_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185596_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185596_p7.sdf

Formula	C₂₆H₂₈FN₄O
MW	431.53
InChIKey	SGEKIYLUCINCMP-GYIDUYMGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
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	0
XLogP3	0
XLogP	4.67
logP	4.7962
PSA	43.52
MR	130.612
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.9099
PM7_Total_Energy_ev	-5068.18175
PM7_Electronic_Energy_ev	-44354.29595
PM7_Dipole_Debye	11.25015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.029
PM7_LUMO_Energy_ev	-3.614
PM7_COSMO_Area_square_ang	454.11
PM7_COSMO_Volue_cubic_ang	533.7
PM7_Electron_Affinity_ev	3.614
PM7_Ionization_Energy_ev	11.029
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-7.3215
PM7_Electronigativity_ev	7.3215
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	7.229178995279838
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-~{N}-[1-[2-(4-methoxyphenyl)ethyl]azetidin-1-ium-3-yl]benzimidazol-2-amine
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)NC4C[NH+](C4)CCc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)CC[N@@H+]1C[C@@H](C1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2
InChI	1/C26H27FN4O/c1-32-23-12-8-19(9-13-23)14-15-30-17-22(18-30)28-26-29-24-4-2-3-5-25(24)31(26)16-20-6-10-21(27)11-7-20/h2-13,22H,14-18H2,1H3,(H,28,29)/p+1/fC26H28FN4O/h28,30H/q+1
InChI_3D	1S/C26H27FN4O/c1-32-23-12-8-19(9-13-23)14-15-30-17-22(18-30)28-26-29-24-4-2-3-5-25(24)31(26)16-20-6-10-21(27)11-7-20/h2-13,22H,14-18H2,1H3,(H,28,29)/p+1
AuxInfo	1/1/N:23,1,2,7,8,5,6,3,4,11,12,9,10,24,26,25,20,21,13,14,18,22,17,15,16,19,32,30,27,29,28,31/E:(6,7)(8,9)(10,11)(12,13)(17,18)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;;;s20s21;;s13;s14;s24;s15d19;s16s19s25;s20s21s26;s19s22;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s29;/rC:;0,1.0058,0;9.402,-4.6237,0;7.8995,-5.4913,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;9.9047,-5.4942,0;8.4022,-6.3618,0;2.9513,4.9161,0;4.6013,4.3799,0;8.402,-4.6266,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;9.4073,-6.3676,0;3.9332,5.1309,0;3.2858,.5022,0;5.6609,-1.8792,0;6.0268,-.5132,0;5.1609,-1.0132,0;10.9074,-7.2336,0;7.902,-3.7606,0;3.0029,2.2678,0;7.4019,-2.8946,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5268,-1.3792,0;4.2858,.5023,0;9.9074,-7.2336,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;9.6514,-4.1903,0;7.3995,-5.4906,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;10.4047,-5.4927,0;8.1509,-6.7941,0;2.6156,5.2867,0;5.0907,4.4824,0;5.2279,-2.1292,0;5.9109,-2.3122,0;6.4598,-.2632,0;5.7768,-.0802,0;4.7279,-1.2633,0;10.9073,-6.7336,0;10.9074,-7.7336,0;11.4074,-7.2335,0;8.335,-3.5106,0;7.469,-4.0107,0;3.4784,2.1133,0;2.5273,2.4224,0;7.8349,-2.6446,0;6.9689,-3.1447,0;4.5358,.9353,0;6.9598,-1.1291,0;
Duplicates	CHEMBL5185596_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185596_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185596_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185596_p7.sdf