CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185071 (2526829)

Formula C₂₇H₂₄FN₅O

MW 453.52

InChIKey FQMSTKCHNSUSNG-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 5.08

logP 6.129

PSA 64

MR 133.063

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.60941

PM7_Total_Energy_ev -5329.94762

PM7_Electronic_Energy_ev -44509.22572

PM7_Dipole_Debye 5.53672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.88

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 473.15

PM7_COSMO_Volue_cubic_ang 531.33

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 7.88

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -4.2125

PM7_Electronigativity_ev 4.2125

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 2.419244205862304

OPENEYE_Name ~{N}5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-~{N}2-[(4-methoxyphenyl)methyl]pyridine-2,5-diamine

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)Nc4ccc(nc4)NCc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)CNc1ccc(cn1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2

InChI 1/C27H24FN5O/c1-34-23-13-8-19(9-14-23)16-29-26-15-12-22(17-30-26)31-27-32-24-4-2-3-5-25(24)33(27)18-20-6-10-21(28)11-7-20/h2-15,17H,16,18H2,1H3,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C27H24FN5O/c1-34-23-13-8-19(9-14-23)16-29-26-15-12-22(17-30-26)31-27-32-24-4-2-3-5-25(24)33(27)18-20-6-10-21(28)11-7-20/h2-15,17H,16,18H2,1H3,(H,29,30)(H,31,32)

AuxInfo 1/1/N:25,1,2,7,8,5,6,3,4,12,13,9,10,11,14,27,15,26,17,16,22,20,21,18,19,23,24,34,32,28,31,29,30,33/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;;d3;s4;d5;s6;d9;;s5d6;s3d4;d7;d8s18;s9d15;s10d11;s12d13;s14;;;s16;s17;s15d23;s18d24;s19s24s26;s20s24;s23s27;s21s25;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s27;s27;s31;s32;/rC:;0,1.0058,0;4.3,-4.7021,0;5.8064,-5.5629,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;5.7859,-.3651,0;3.8013,-5.5749,0;5.3077,-6.4356,0;2.9513,4.9161,0;4.6013,4.3799,0;6.2897,-1.229,0;4.2846,-1.235,0;3.3119,3.2189,0;5.3,-4.7005,0;1.736,-.0013,0;1.736,1.0058,0;4.7858,-.3637,0;4.3026,-6.4461,0;3.9332,5.1309,0;5.7884,-2.1003,0;3.2858,.5022,0;2.8065,-7.3188,0;3.0029,2.2678,0;5.7961,-3.8323,0;4.7833,-2.1077,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;6.2923,-2.964,0;3.8065,-7.3143,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;4.0487,-4.2698,0;6.3064,-5.5599,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;6.0352,.0683,0;3.3013,-5.5756,0;5.5609,-6.8668,0;2.6156,5.2867,0;5.0907,4.4824,0;6.7897,-1.2275,0;3.7846,-1.2343,0;2.8042,-6.8188,0;2.8087,-7.8188,0;2.3065,-7.321,0;3.4784,2.1133,0;2.5273,2.4224,0;6.2303,-4.0804,0;5.362,-3.5842,0;4.5358,.9353,0;6.7923,-2.9618,0;

Duplicates CHEMBL5185071

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185071.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185071.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185071.sdf

Formula	C₂₇H₂₄FN₅O
MW	453.52
InChIKey	FQMSTKCHNSUSNG-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	5.08
logP	6.129
PSA	64
MR	133.063
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.60941
PM7_Total_Energy_ev	-5329.94762
PM7_Electronic_Energy_ev	-44509.22572
PM7_Dipole_Debye	5.53672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.88
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	473.15
PM7_COSMO_Volue_cubic_ang	531.33
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	7.88
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-4.2125
PM7_Electronigativity_ev	4.2125
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	2.419244205862304
OPENEYE_Name	~{N}5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-~{N}2-[(4-methoxyphenyl)methyl]pyridine-2,5-diamine
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)Nc4ccc(nc4)NCc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)CNc1ccc(cn1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2
InChI	1/C27H24FN5O/c1-34-23-13-8-19(9-14-23)16-29-26-15-12-22(17-30-26)31-27-32-24-4-2-3-5-25(24)33(27)18-20-6-10-21(28)11-7-20/h2-15,17H,16,18H2,1H3,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C27H24FN5O/c1-34-23-13-8-19(9-14-23)16-29-26-15-12-22(17-30-26)31-27-32-24-4-2-3-5-25(24)33(27)18-20-6-10-21(28)11-7-20/h2-15,17H,16,18H2,1H3,(H,29,30)(H,31,32)
AuxInfo	1/1/N:25,1,2,7,8,5,6,3,4,12,13,9,10,11,14,27,15,26,17,16,22,20,21,18,19,23,24,34,32,28,31,29,30,33/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;;d3;s4;d5;s6;d9;;s5d6;s3d4;d7;d8s18;s9d15;s10d11;s12d13;s14;;;s16;s17;s15d23;s18d24;s19s24s26;s20s24;s23s27;s21s25;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s27;s27;s31;s32;/rC:;0,1.0058,0;4.3,-4.7021,0;5.8064,-5.5629,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;5.7859,-.3651,0;3.8013,-5.5749,0;5.3077,-6.4356,0;2.9513,4.9161,0;4.6013,4.3799,0;6.2897,-1.229,0;4.2846,-1.235,0;3.3119,3.2189,0;5.3,-4.7005,0;1.736,-.0013,0;1.736,1.0058,0;4.7858,-.3637,0;4.3026,-6.4461,0;3.9332,5.1309,0;5.7884,-2.1003,0;3.2858,.5022,0;2.8065,-7.3188,0;3.0029,2.2678,0;5.7961,-3.8323,0;4.7833,-2.1077,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;6.2923,-2.964,0;3.8065,-7.3143,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;4.0487,-4.2698,0;6.3064,-5.5599,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;6.0352,.0683,0;3.3013,-5.5756,0;5.5609,-6.8668,0;2.6156,5.2867,0;5.0907,4.4824,0;6.7897,-1.2275,0;3.7846,-1.2343,0;2.8042,-6.8188,0;2.8087,-7.8188,0;2.3065,-7.321,0;3.4784,2.1133,0;2.5273,2.4224,0;6.2303,-4.0804,0;5.362,-3.5842,0;4.5358,.9353,0;6.7923,-2.9618,0;
Duplicates	CHEMBL5185071
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185071.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185071.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185071.sdf