CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100426 (449)

Formula C₂₈H₂₀ClN₅O₂

MW 493.95

InChIKey QESVVQLGDLITOU-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.46

logP 6.2086

PSA 85.32

MR 138.977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.87897

PM7_Total_Energy_ev -5493.76416

PM7_Electronic_Energy_ev -50624.22326

PM7_Dipole_Debye 4.32724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 469.18

PM7_COSMO_Volue_cubic_ang 556.73

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -5.2925

PM7_Electronigativity_ev 5.2925

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 3.50526295207108

OPENEYE_Name ~{N}-[9-chloro-2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2,2-diphenyl-propanamide

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)Nc3nc4ccc(cc4c5n3nc(n5)c6ccco6)Cl)C

Canonical_SMILES Clc1ccc2c(c1)c1nc(nn1c(n2)NC(=O)C(c1ccccc1)(c1ccccc1)C)c1ccco1

InChI 1/C28H20ClN5O2/c1-28(18-9-4-2-5-10-18,19-11-6-3-7-12-19)26(35)32-27-30-22-15-14-20(29)17-21(22)25-31-24(33-34(25)27)23-13-8-16-36-23/h2-17H,1H3,(H,30,32,35)/f/h32H

InChI_3D 1S/C28H20ClN5O2/c1-28(18-9-4-2-5-10-18,19-11-6-3-7-12-19)26(35)32-27-30-22-15-14-20(29)17-21(22)25-31-24(33-34(25)27)23-13-8-16-36-23/h2-17H,1H3,(H,30,32,35)

AuxInfo 1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,14,13,12,16,15,18,19,21,17,20,22,23,24,26,25,28,36,31,29,33,30,32,34,35/E:(2,3)(4,5,6,7)(9,10,11,12)(18,19)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;;d12;s7;;d7;s15;d8s9;d10s11;s12d17;s13d15;d14;s22;s17;;;;s18s19s26s27;s23d24;d23;s20d25;s24s25s30;s25s26;d26;s16s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s33;/rC:4.1939,-3.7542,0;7.9522,2.7603,0;3.6911,-2.8897,0;5.194,-3.7567,0;8.455,1.8959,0;6.9521,2.7629,0;4.6617,5.0498,0;4.1934,-2.019,0;5.6963,-2.886,0;7.9527,1.0252,0;6.4498,1.8922,0;.8679,-.4978,0;;3.9163,4.381,0;.8679,1.5134,0;5.5255,4.546,0;1.7358,1.0056,0;5.1985,-2.0128,0;6.9475,1.0189,0;1.7371,0,0;0,1.0056,0;4.3198,3.4643,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;5.2069,.0028,0;6.9392,-.9966,0;6.073,-.4969,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;4.341,-.4975,0;5.2065,1.0028,0;5.3191,3.5671,0;-.8675,1.5031,0;3.9441,-4.1873,0;8.202,3.1934,0;3.1911,-2.8906,0;5.4435,-4.19,0;8.955,1.8968,0;6.7026,3.1962,0;4.611,5.5472,0;3.942,-1.5868,0;6.1963,-2.8873,0;8.2041,.593,0;5.9498,1.8935,0;.8677,-.9978,0;-.4327,-.2506,0;3.4275,4.4864,0;.8679,2.0134,0;5.9825,4.7487,0;7.1891,-.5636,0;6.6894,-1.4297,0;7.3723,-1.2465,0;4.3412,-.9975,0;

Duplicates CHEMBL100426

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100426.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100426.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100426.sdf

Formula	C₂₈H₂₀ClN₅O₂
MW	493.95
InChIKey	QESVVQLGDLITOU-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.46
logP	6.2086
PSA	85.32
MR	138.977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.87897
PM7_Total_Energy_ev	-5493.76416
PM7_Electronic_Energy_ev	-50624.22326
PM7_Dipole_Debye	4.32724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	469.18
PM7_COSMO_Volue_cubic_ang	556.73
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-5.2925
PM7_Electronigativity_ev	5.2925
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	3.50526295207108
OPENEYE_Name	~{N}-[9-chloro-2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2,2-diphenyl-propanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)Nc3nc4ccc(cc4c5n3nc(n5)c6ccco6)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)c1nc(nn1c(n2)NC(=O)C(c1ccccc1)(c1ccccc1)C)c1ccco1
InChI	1/C28H20ClN5O2/c1-28(18-9-4-2-5-10-18,19-11-6-3-7-12-19)26(35)32-27-30-22-15-14-20(29)17-21(22)25-31-24(33-34(25)27)23-13-8-16-36-23/h2-17H,1H3,(H,30,32,35)/f/h32H
InChI_3D	1S/C28H20ClN5O2/c1-28(18-9-4-2-5-10-18,19-11-6-3-7-12-19)26(35)32-27-30-22-15-14-20(29)17-21(22)25-31-24(33-34(25)27)23-13-8-16-36-23/h2-17H,1H3,(H,30,32,35)
AuxInfo	1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,14,13,12,16,15,18,19,21,17,20,22,23,24,26,25,28,36,31,29,33,30,32,34,35/E:(2,3)(4,5,6,7)(9,10,11,12)(18,19)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;;d12;s7;;d7;s15;d8s9;d10s11;s12d17;s13d15;d14;s22;s17;;;;s18s19s26s27;s23d24;d23;s20d25;s24s25s30;s25s26;d26;s16s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s33;/rC:4.1939,-3.7542,0;7.9522,2.7603,0;3.6911,-2.8897,0;5.194,-3.7567,0;8.455,1.8959,0;6.9521,2.7629,0;4.6617,5.0498,0;4.1934,-2.019,0;5.6963,-2.886,0;7.9527,1.0252,0;6.4498,1.8922,0;.8679,-.4978,0;;3.9163,4.381,0;.8679,1.5134,0;5.5255,4.546,0;1.7358,1.0056,0;5.1985,-2.0128,0;6.9475,1.0189,0;1.7371,0,0;0,1.0056,0;4.3198,3.4643,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;5.2069,.0028,0;6.9392,-.9966,0;6.073,-.4969,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;4.341,-.4975,0;5.2065,1.0028,0;5.3191,3.5671,0;-.8675,1.5031,0;3.9441,-4.1873,0;8.202,3.1934,0;3.1911,-2.8906,0;5.4435,-4.19,0;8.955,1.8968,0;6.7026,3.1962,0;4.611,5.5472,0;3.942,-1.5868,0;6.1963,-2.8873,0;8.2041,.593,0;5.9498,1.8935,0;.8677,-.9978,0;-.4327,-.2506,0;3.4275,4.4864,0;.8679,2.0134,0;5.9825,4.7487,0;7.1891,-.5636,0;6.6894,-1.4297,0;7.3723,-1.2465,0;4.3412,-.9975,0;
Duplicates	CHEMBL100426
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100426.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100426.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100426.sdf