CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191540 (2533877)

Formula C₂₅H₂₀N₄O

MW 392.46

InChIKey LKKSQDUGCJNKEN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 4.77

PSA 74.69

MR 118.137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.47446

PM7_Total_Energy_ev -4378.30748

PM7_Electronic_Energy_ev -37268.14158

PM7_Dipole_Debye 2.19058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 404.3

PM7_COSMO_Volue_cubic_ang 467.84

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 7.292

PM7_Global_Hardness_ev 3.646

PM7_Global_Softness_ev 0.27427317608337903

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -0.9115

PM7_Electrophilicity_ev 3.02676961053209

OPENEYE_Name [4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methanol

SMILES c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)CO

Canonical_SMILES OCc1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2

InChI 1/C25H20N4O/c30-16-17-10-12-19(13-11-17)25-24(18-6-2-1-3-7-18)27-23(28-29-25)14-20-15-26-22-9-5-4-8-21(20)22/h1-13,15,26,30H,14,16H2

InChI_3D 1S/C25H20N4O/c30-16-17-10-12-19(13-11-17)25-24(18-6-2-1-3-7-18)27-23(28-29-25)14-20-15-26-22-9-5-4-8-21(20)22/h1-13,15,26,30H,14,16H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,13,11,12,9,10,24,14,25,18,16,17,19,15,20,23,21,22,29,26,28,27,30/E:(2,3)(6,7)(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;s19s23;s18;s21d23;s22;s23d27;s14s20;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s29;s30;/rC:8.2832,-4.1451,0;;7.6183,-4.8921,0;7.9742,-3.194,0;0,1.0058,0;.868,-.4978,0;6.6345,-4.6859,0;6.9904,-2.9878,0;5.224,-5.2722,0;3.5762,-5.8156,0;5.5388,-6.2269,0;3.891,-6.7702,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.3155,-3.7327,0;4.2443,-5.0714,0;4.8739,-6.9807,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;3.0028,-1.2636,0;5.187,-7.9304,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;5.5002,-8.8801,0;8.7725,-4.2477,0;-.4327,-.2506,0;7.7749,-5.367,0;8.3082,-2.822,0;-.4337,1.2545,0;.8677,-.9978,0;6.3021,-5.0594,0;6.8359,-2.5123,0;5.5564,-4.8987,0;3.0869,-5.713,0;6.0286,-6.3273,0;3.557,-7.1423,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.6619,-7.7738,0;4.7122,-8.087,0;2.8483,1.7924,0;5.9897,-8.9819,0;

Duplicates CHEMBL5191540

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191540.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191540.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191540.sdf

Formula	C₂₅H₂₀N₄O
MW	392.46
InChIKey	LKKSQDUGCJNKEN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	4.77
PSA	74.69
MR	118.137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.47446
PM7_Total_Energy_ev	-4378.30748
PM7_Electronic_Energy_ev	-37268.14158
PM7_Dipole_Debye	2.19058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	404.3
PM7_COSMO_Volue_cubic_ang	467.84
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	7.292
PM7_Global_Hardness_ev	3.646
PM7_Global_Softness_ev	0.27427317608337903
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-0.9115
PM7_Electrophilicity_ev	3.02676961053209
OPENEYE_Name	[4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methanol
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)CO
Canonical_SMILES	OCc1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2
InChI	1/C25H20N4O/c30-16-17-10-12-19(13-11-17)25-24(18-6-2-1-3-7-18)27-23(28-29-25)14-20-15-26-22-9-5-4-8-21(20)22/h1-13,15,26,30H,14,16H2
InChI_3D	1S/C25H20N4O/c30-16-17-10-12-19(13-11-17)25-24(18-6-2-1-3-7-18)27-23(28-29-25)14-20-15-26-22-9-5-4-8-21(20)22/h1-13,15,26,30H,14,16H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,13,11,12,9,10,24,14,25,18,16,17,19,15,20,23,21,22,29,26,28,27,30/E:(2,3)(6,7)(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;s19s23;s18;s21d23;s22;s23d27;s14s20;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s29;s30;/rC:8.2832,-4.1451,0;;7.6183,-4.8921,0;7.9742,-3.194,0;0,1.0058,0;.868,-.4978,0;6.6345,-4.6859,0;6.9904,-2.9878,0;5.224,-5.2722,0;3.5762,-5.8156,0;5.5388,-6.2269,0;3.891,-6.7702,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.3155,-3.7327,0;4.2443,-5.0714,0;4.8739,-6.9807,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;3.0028,-1.2636,0;5.187,-7.9304,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;5.5002,-8.8801,0;8.7725,-4.2477,0;-.4327,-.2506,0;7.7749,-5.367,0;8.3082,-2.822,0;-.4337,1.2545,0;.8677,-.9978,0;6.3021,-5.0594,0;6.8359,-2.5123,0;5.5564,-4.8987,0;3.0869,-5.713,0;6.0286,-6.3273,0;3.557,-7.1423,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.6619,-7.7738,0;4.7122,-8.087,0;2.8483,1.7924,0;5.9897,-8.9819,0;
Duplicates	CHEMBL5191540
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191540.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191540.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191540.sdf