CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185596_p0 (2527387)

Formula C₂₆H₂₇FN₄O

MW 430.53

InChIKey SGEKIYLUCINCMP-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.582

PSA 42.32

MR 129.65

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.37966

PM7_Total_Energy_ev -5060.9663

PM7_Electronic_Energy_ev -43723.43779

PM7_Dipole_Debye 5.27699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 453.59

PM7_COSMO_Volue_cubic_ang 534.01

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 2.517369494028509

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

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)NC4CN(C4)CCc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)CCN1CC(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)/f/h28H

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)

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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;10.1297,-1.4462,0;9.6807,-3.1221,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;11.1006,-1.7063,0;10.6517,-3.3822,0;2.9513,4.9161,0;4.6013,4.3799,0;9.4246,-2.1554,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;11.3666,-2.6757,0;3.9332,5.1309,0;3.2858,.5022,0;5.6609,-1.8792,0;6.0268,-.5132,0;5.1609,-1.0132,0;13.0396,-2.2273,0;8.4587,-1.8967,0;3.0029,2.2678,0;7.4928,-1.6379,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5268,-1.3792,0;4.2858,.5023,0;12.3325,-2.9344,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;9.9995,-.9635,0;9.3267,-3.4752,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;11.4531,-1.3517,0;10.7797,-3.8656,0;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;12.686,-1.8737,0;13.3931,-2.5808,0;13.3931,-1.8737,0;8.5881,-1.4137,0;8.3293,-2.3796,0;3.4784,2.1133,0;2.5273,2.4224,0;7.6221,-1.1549,0;7.3634,-2.1209,0;4.5358,.9353,0;

Duplicates CHEMBL5185596_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185596_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185596_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185596_p0.sdf

Formula	C₂₆H₂₇FN₄O
MW	430.53
InChIKey	SGEKIYLUCINCMP-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.582
PSA	42.32
MR	129.65
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.37966
PM7_Total_Energy_ev	-5060.9663
PM7_Electronic_Energy_ev	-43723.43779
PM7_Dipole_Debye	5.27699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	453.59
PM7_COSMO_Volue_cubic_ang	534.01
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	2.517369494028509
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-~{N}-[1-[2-(4-methoxyphenyl)ethyl]azetidin-3-yl]benzimidazol-2-amine
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)NC4CN(C4)CCc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)CCN1CC(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)/f/h28H
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)
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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;10.1297,-1.4462,0;9.6807,-3.1221,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;11.1006,-1.7063,0;10.6517,-3.3822,0;2.9513,4.9161,0;4.6013,4.3799,0;9.4246,-2.1554,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;11.3666,-2.6757,0;3.9332,5.1309,0;3.2858,.5022,0;5.6609,-1.8792,0;6.0268,-.5132,0;5.1609,-1.0132,0;13.0396,-2.2273,0;8.4587,-1.8967,0;3.0029,2.2678,0;7.4928,-1.6379,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5268,-1.3792,0;4.2858,.5023,0;12.3325,-2.9344,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;9.9995,-.9635,0;9.3267,-3.4752,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;11.4531,-1.3517,0;10.7797,-3.8656,0;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;12.686,-1.8737,0;13.3931,-2.5808,0;13.3931,-1.8737,0;8.5881,-1.4137,0;8.3293,-2.3796,0;3.4784,2.1133,0;2.5273,2.4224,0;7.6221,-1.1549,0;7.3634,-2.1209,0;4.5358,.9353,0;
Duplicates	CHEMBL5185596_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185596_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185596_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185596_p0.sdf