CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195145_t1 (2537828)

Formula C₂₅H₂₅FN₆O

MW 444.51

InChIKey AOCQTKJNMPPTJU-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.4446

PSA 84.41

MR 124.743

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.08974

PM7_Total_Energy_ev -5284.13153

PM7_Electronic_Energy_ev -48904.43034

PM7_Dipole_Debye 8.32266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.353

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 409.64

PM7_COSMO_Volue_cubic_ang 548.57

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 8.353

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -4.3005

PM7_Electronigativity_ev 4.3005

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 2.2818384022208513

OPENEYE_Name 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1~{H}-indole

SMILES c1cc(ccc1Cc2nnc(n2CCCc3cnc[nH]3)Cc4c[nH]c5c4cc(cc5)OC)F

Canonical_SMILES COc1ccc2c(c1)c(c[nH]2)Cc1nnc(n1CCCc1cnc[nH]1)Cc1ccc(cc1)F

InChI 1/C25H25FN6O/c1-33-21-8-9-23-22(13-21)18(14-28-23)12-25-31-30-24(11-17-4-6-19(26)7-5-17)32(25)10-2-3-20-15-27-16-29-20/h4-9,13-16,28H,2-3,10-12H2,1H3,(H,27,29)/f/h29H

InChI_3D 1S/C25H25FN6O/c1-33-21-8-9-23-22(13-21)18(14-28-23)12-25-31-30-24(11-17-4-6-19(26)7-5-17)32(25)10-2-3-20-15-27-16-29-20/h4-9,13-16,28H,2-3,10-12H2,1H3,(H,27,29)

AuxInfo 1/1/N:20,24,23,1,2,5,6,4,3,25,21,22,7,8,9,10,12,13,16,17,15,11,14,18,19,33,29,30,26,27,28,31,32/E:(4,5)(6,7)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;;s7;s1d2;d8s11;s3d11;s4d7;s5d6;d9;;;;s12s18;s13s19;s17;s23;s24;s10s17;d18;d19s27;s9d10;s8s14;s18s19s25;s15s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:5.778,-5.6897,0;6.7956,-4.2845,0;.868,1.5138,0;0,1.0058,0;6.5922,-6.2793,0;7.6098,-4.8741,0;.868,-.4978,0;3.2858,.5023,0;7.4911,.8358,0;9.0351,.3394,0;1.736,-.0012,0;5.8839,-4.6953,0;2.6938,-.3125,0;1.736,1.0058,0;;7.5122,-5.8745,0;7.4958,-.1642,0;4.264,-3.5223,0;3.3117,-2.2146,0;-.8639,-1.5013,0;5.074,-4.1088,0;3.0028,-1.2636,0;6.6877,-.7534,0;5.8797,-1.3425,0;5.0717,-1.9317,0;8.4466,-.4746,0;3.3123,-3.8344,0;2.7212,-3.0222,0;8.4428,1.1472,0;2.6938,1.3169,0;4.2637,-2.5208,0;-.8653,-.5013,0;8.3221,-6.461,0;5.3213,-5.8932,0;6.8464,-3.7871,0;.868,2.0138,0;-.4337,1.2545,0;6.5392,-6.7765,0;8.0656,-4.6686,0;.8677,-.9978,0;3.7858,.5023,0;7.0856,1.1283,0;9.5351,.3411,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;5.3672,-3.7038,0;4.7807,-4.5138,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.3932,-.3494,0;6.9823,-1.1574,0;5.5851,-.9385,0;6.1743,-1.7465,0;4.7771,-1.5276,0;5.3663,-2.3357,0;8.6014,-.9501,0;2.8483,1.7924,0;

Duplicates CHEMBL5195145_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195145_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195145_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195145_t1.sdf

Formula	C₂₅H₂₅FN₆O
MW	444.51
InChIKey	AOCQTKJNMPPTJU-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.4446
PSA	84.41
MR	124.743
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.08974
PM7_Total_Energy_ev	-5284.13153
PM7_Electronic_Energy_ev	-48904.43034
PM7_Dipole_Debye	8.32266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.353
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	409.64
PM7_COSMO_Volue_cubic_ang	548.57
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	8.353
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-4.3005
PM7_Electronigativity_ev	4.3005
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	2.2818384022208513
OPENEYE_Name	3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1~{H}-indole
SMILES	c1cc(ccc1Cc2nnc(n2CCCc3cnc[nH]3)Cc4c[nH]c5c4cc(cc5)OC)F
Canonical_SMILES	COc1ccc2c(c1)c(c[nH]2)Cc1nnc(n1CCCc1cnc[nH]1)Cc1ccc(cc1)F
InChI	1/C25H25FN6O/c1-33-21-8-9-23-22(13-21)18(14-28-23)12-25-31-30-24(11-17-4-6-19(26)7-5-17)32(25)10-2-3-20-15-27-16-29-20/h4-9,13-16,28H,2-3,10-12H2,1H3,(H,27,29)/f/h29H
InChI_3D	1S/C25H25FN6O/c1-33-21-8-9-23-22(13-21)18(14-28-23)12-25-31-30-24(11-17-4-6-19(26)7-5-17)32(25)10-2-3-20-15-27-16-29-20/h4-9,13-16,28H,2-3,10-12H2,1H3,(H,27,29)
AuxInfo	1/1/N:20,24,23,1,2,5,6,4,3,25,21,22,7,8,9,10,12,13,16,17,15,11,14,18,19,33,29,30,26,27,28,31,32/E:(4,5)(6,7)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;;s7;s1d2;d8s11;s3d11;s4d7;s5d6;d9;;;;s12s18;s13s19;s17;s23;s24;s10s17;d18;d19s27;s9d10;s8s14;s18s19s25;s15s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:5.778,-5.6897,0;6.7956,-4.2845,0;.868,1.5138,0;0,1.0058,0;6.5922,-6.2793,0;7.6098,-4.8741,0;.868,-.4978,0;3.2858,.5023,0;7.4911,.8358,0;9.0351,.3394,0;1.736,-.0012,0;5.8839,-4.6953,0;2.6938,-.3125,0;1.736,1.0058,0;;7.5122,-5.8745,0;7.4958,-.1642,0;4.264,-3.5223,0;3.3117,-2.2146,0;-.8639,-1.5013,0;5.074,-4.1088,0;3.0028,-1.2636,0;6.6877,-.7534,0;5.8797,-1.3425,0;5.0717,-1.9317,0;8.4466,-.4746,0;3.3123,-3.8344,0;2.7212,-3.0222,0;8.4428,1.1472,0;2.6938,1.3169,0;4.2637,-2.5208,0;-.8653,-.5013,0;8.3221,-6.461,0;5.3213,-5.8932,0;6.8464,-3.7871,0;.868,2.0138,0;-.4337,1.2545,0;6.5392,-6.7765,0;8.0656,-4.6686,0;.8677,-.9978,0;3.7858,.5023,0;7.0856,1.1283,0;9.5351,.3411,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;5.3672,-3.7038,0;4.7807,-4.5138,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.3932,-.3494,0;6.9823,-1.1574,0;5.5851,-.9385,0;6.1743,-1.7465,0;4.7771,-1.5276,0;5.3663,-2.3357,0;8.6014,-.9501,0;2.8483,1.7924,0;
Duplicates	CHEMBL5195145_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195145_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195145_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195145_t1.sdf