CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192235 (2534610)

Formula C₂₈H₂₅N₅O₂

MW 463.54

InChIKey JUWGYHHGNBIXGX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.0448

PSA 92.79

MR 135.704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.0383

PM7_Total_Energy_ev -5295.86994

PM7_Electronic_Energy_ev -47568.86913

PM7_Dipole_Debye 3.41885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 479.59

PM7_COSMO_Volue_cubic_ang 560.34

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 3.1672837389380533

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

SMILES c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)NCCOC

Canonical_SMILES COCCNC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2

InChI 1/C28H25N5O2/c1-35-16-15-29-28(34)21-13-11-20(12-14-21)27-26(19-7-3-2-4-8-19)31-25(32-33-27)17-22-18-30-24-10-6-5-9-23(22)24/h2-14,18,30H,15-17H2,1H3,(H,29,34)/f/h29H

InChI_3D 1S/C28H25N5O2/c1-35-16-15-29-28(34)21-13-11-20(12-14-21)27-26(19-7-3-2-4-8-19)31-25(32-33-27)17-22-18-30-24-10-6-5-9-23(22)24/h2-14,18,30H,15-17H2,1H3,(H,29,34)

AuxInfo 1/1/N:25,1,3,4,2,5,7,8,6,13,9,10,11,12,27,28,26,14,16,17,18,19,15,20,23,21,22,24,33,32,29,31,30,34,35/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;s18;;s19s23;;s27;s21d23;s22;s23d30;s14s20;s24s27;d24;s25s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;/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;5.187,-7.9304,0;8.6918,-9.4072,0;3.0028,-1.2636,0;6.4792,-9.0838,0;6.7924,-10.0335,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;6.1661,-8.1341,0;4.5211,-8.6765,0;7.7421,-9.7203,0;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;8.5352,-8.9323,0;8.8484,-9.882,0;9.1666,-9.2506,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.0044,-9.2403,0;6.9541,-8.9272,0;6.949,-10.5083,0;6.3175,-10.19,0;2.8483,1.7924,0;6.499,-7.761,0;

Duplicates CHEMBL5192235

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192235.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192235.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192235.sdf

Formula	C₂₈H₂₅N₅O₂
MW	463.54
InChIKey	JUWGYHHGNBIXGX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.0448
PSA	92.79
MR	135.704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.0383
PM7_Total_Energy_ev	-5295.86994
PM7_Electronic_Energy_ev	-47568.86913
PM7_Dipole_Debye	3.41885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	479.59
PM7_COSMO_Volue_cubic_ang	560.34
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	3.1672837389380533
OPENEYE_Name	4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]-~{N}-(2-methoxyethyl)benzamide
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)NCCOC
Canonical_SMILES	COCCNC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2
InChI	1/C28H25N5O2/c1-35-16-15-29-28(34)21-13-11-20(12-14-21)27-26(19-7-3-2-4-8-19)31-25(32-33-27)17-22-18-30-24-10-6-5-9-23(22)24/h2-14,18,30H,15-17H2,1H3,(H,29,34)/f/h29H
InChI_3D	1S/C28H25N5O2/c1-35-16-15-29-28(34)21-13-11-20(12-14-21)27-26(19-7-3-2-4-8-19)31-25(32-33-27)17-22-18-30-24-10-6-5-9-23(22)24/h2-14,18,30H,15-17H2,1H3,(H,29,34)
AuxInfo	1/1/N:25,1,3,4,2,5,7,8,6,13,9,10,11,12,27,28,26,14,16,17,18,19,15,20,23,21,22,24,33,32,29,31,30,34,35/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;s18;;s19s23;;s27;s21d23;s22;s23d30;s14s20;s24s27;d24;s25s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;/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;5.187,-7.9304,0;8.6918,-9.4072,0;3.0028,-1.2636,0;6.4792,-9.0838,0;6.7924,-10.0335,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;6.1661,-8.1341,0;4.5211,-8.6765,0;7.7421,-9.7203,0;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;8.5352,-8.9323,0;8.8484,-9.882,0;9.1666,-9.2506,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.0044,-9.2403,0;6.9541,-8.9272,0;6.949,-10.5083,0;6.3175,-10.19,0;2.8483,1.7924,0;6.499,-7.761,0;
Duplicates	CHEMBL5192235
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192235.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192235.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192235.sdf