CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193727_t1 (2536263)

Formula C₂₅H₂₂F₄N₆

MW 482.49

InChIKey HRMZYZYVRKSGFD-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.22

logP 5.4548

PSA 75.18

MR 123.253

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.75727

PM7_Total_Energy_ev -6346.5676

PM7_Electronic_Energy_ev -54879.4161

PM7_Dipole_Debye 6.15736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 430.67

PM7_COSMO_Volue_cubic_ang 551.13

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.9105264370603927

OPENEYE_Name 6-fluoro-3-[[4-[3-(1~{H}-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-1~{H}-indole

SMILES c1cc(cc(c1)C(F)(F)F)Cc2nnc(n2CCCc3cnc[nH]3)Cc4c[nH]c5c4ccc(c5)F

Canonical_SMILES Fc1ccc2c(c1)[nH]cc2Cc1nnc(n1CCCc1cnc[nH]1)Cc1cccc(c1)C(F)(F)F

InChI 1/C25H22F4N6/c26-19-6-7-21-17(13-31-22(21)12-19)11-24-34-33-23(35(24)8-2-5-20-14-30-15-32-20)10-16-3-1-4-18(9-16)25(27,28)29/h1,3-4,6-7,9,12-15,31H,2,5,8,10-11H2,(H,30,32)/f/h32H

InChI_3D 1S/C25H22F4N6/c26-19-6-7-21-17(13-31-22(21)12-19)11-24-34-33-23(35(24)8-2-5-20-14-30-15-32-20)10-16-3-1-4-18(9-16)25(27,28)29/h1,3-4,6-7,9,12-15,31H,2,5,8,10-11H2,(H,30,32)

AuxInfo 1/1/N:1,23,3,4,22,5,2,24,6,20,21,7,8,9,10,12,14,13,16,17,11,15,18,19,25,32,33,34,35,29,30,26,27,28,31/E:(27,28,29)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;;s2;s3d6;d4s6;d8s11;s7d11;s5d7;d9;;;s12s18;s14s19;s17;s22;s23;s13;s10s17;d18;d19s27;s9d10;s8s15;s18s19s24;s16;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s30;/rC:3.049,-7.4305,0;.868,-.4978,0;3.3554,-6.4786,0;2.0657,-7.6393,0;;1.7053,-5.9422,0;.868,1.5138,0;3.2858,.5023,0;-1.8624,-2.2028,0;-2.8199,-3.5119,0;1.736,-.0012,0;2.6886,-5.7334,0;1.3889,-6.8962,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;.4107,-7.1039,0;-1.8654,-3.8247,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.8154,-2.5102,0;2.6938,1.3169,0;2.7215,-3.0218,0;-.8675,1.5032,0;.6184,-8.0821,0;.203,-6.1257,0;-.5675,-7.3116,0;3.384,-7.8017,0;.8677,-.9978,0;3.8445,-6.3748,0;1.9125,-8.1153,0;-.4327,-.2506,0;1.3719,-5.5695,0;.868,2.0138,0;3.7858,.5023,0;-1.7062,-1.7279,0;-3.2254,-3.8043,0;2.5239,-4.6275,0;3.4745,-4.9381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-1.7112,-4.3003,0;2.8483,1.7924,0;

Duplicates CHEMBL5193727_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193727_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193727_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193727_t1.sdf

Formula	C₂₅H₂₂F₄N₆
MW	482.49
InChIKey	HRMZYZYVRKSGFD-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.22
logP	5.4548
PSA	75.18
MR	123.253
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.75727
PM7_Total_Energy_ev	-6346.5676
PM7_Electronic_Energy_ev	-54879.4161
PM7_Dipole_Debye	6.15736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	430.67
PM7_COSMO_Volue_cubic_ang	551.13
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.9105264370603927
OPENEYE_Name	6-fluoro-3-[[4-[3-(1~{H}-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-1~{H}-indole
SMILES	c1cc(cc(c1)C(F)(F)F)Cc2nnc(n2CCCc3cnc[nH]3)Cc4c[nH]c5c4ccc(c5)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]cc2Cc1nnc(n1CCCc1cnc[nH]1)Cc1cccc(c1)C(F)(F)F
InChI	1/C25H22F4N6/c26-19-6-7-21-17(13-31-22(21)12-19)11-24-34-33-23(35(24)8-2-5-20-14-30-15-32-20)10-16-3-1-4-18(9-16)25(27,28)29/h1,3-4,6-7,9,12-15,31H,2,5,8,10-11H2,(H,30,32)/f/h32H
InChI_3D	1S/C25H22F4N6/c26-19-6-7-21-17(13-31-22(21)12-19)11-24-34-33-23(35(24)8-2-5-20-14-30-15-32-20)10-16-3-1-4-18(9-16)25(27,28)29/h1,3-4,6-7,9,12-15,31H,2,5,8,10-11H2,(H,30,32)
AuxInfo	1/1/N:1,23,3,4,22,5,2,24,6,20,21,7,8,9,10,12,14,13,16,17,11,15,18,19,25,32,33,34,35,29,30,26,27,28,31/E:(27,28,29)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;;s2;s3d6;d4s6;d8s11;s7d11;s5d7;d9;;;s12s18;s14s19;s17;s22;s23;s13;s10s17;d18;d19s27;s9d10;s8s15;s18s19s24;s16;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s30;/rC:3.049,-7.4305,0;.868,-.4978,0;3.3554,-6.4786,0;2.0657,-7.6393,0;;1.7053,-5.9422,0;.868,1.5138,0;3.2858,.5023,0;-1.8624,-2.2028,0;-2.8199,-3.5119,0;1.736,-.0012,0;2.6886,-5.7334,0;1.3889,-6.8962,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;.4107,-7.1039,0;-1.8654,-3.8247,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.8154,-2.5102,0;2.6938,1.3169,0;2.7215,-3.0218,0;-.8675,1.5032,0;.6184,-8.0821,0;.203,-6.1257,0;-.5675,-7.3116,0;3.384,-7.8017,0;.8677,-.9978,0;3.8445,-6.3748,0;1.9125,-8.1153,0;-.4327,-.2506,0;1.3719,-5.5695,0;.868,2.0138,0;3.7858,.5023,0;-1.7062,-1.7279,0;-3.2254,-3.8043,0;2.5239,-4.6275,0;3.4745,-4.9381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-1.7112,-4.3003,0;2.8483,1.7924,0;
Duplicates	CHEMBL5193727_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193727_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193727_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193727_t1.sdf