CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100382 (404)

Formula C₂₂H₁₆ClN₅O₂

MW 417.85

InChIKey PMFILAFCPCLAGX-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.34

logP 4.8352

PSA 85.32

MR 114.607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.53755

PM7_Total_Energy_ev -4703.62712

PM7_Electronic_Energy_ev -36887.32058

PM7_Dipole_Debye 3.84575

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -1.374

PM7_COSMO_Area_square_ang 423.77

PM7_COSMO_Volue_cubic_ang 463.17

PM7_Electron_Affinity_ev 1.374

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -5.3635

PM7_Electronigativity_ev 5.3635

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 3.6053555896728913

OPENEYE_Name ~{N}-[9-chloro-2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-phenyl-propanamide

SMILES c1ccc(cc1)CCC(=O)Nc2nc3ccc(cc3c4n2nc(n4)c5ccco5)Cl

Canonical_SMILES O=C(Nc1nc2ccc(cc2c2n1nc(n2)c1ccco1)Cl)CCc1ccccc1

InChI 1/C22H16ClN5O2/c23-15-9-10-17-16(13-15)21-26-20(18-7-4-12-30-18)27-28(21)22(24-17)25-19(29)11-8-14-5-2-1-3-6-14/h1-7,9-10,12-13H,8,11H2,(H,24,25,29)/f/h25H

InChI_3D 1S/C22H16ClN5O2/c23-15-9-10-17-16(13-15)21-26-20(18-7-4-12-30-18)27-28(21)22(24-17)25-19(29)11-8-14-5-2-1-3-6-14/h1-7,9-10,12-13H,8,11H2,(H,24,25,29)

AuxInfo 1/1/N:1,2,3,4,5,6,9,21,8,7,22,11,10,13,15,12,14,16,20,17,18,19,30,25,27,23,24,26,28,29/E:(2,3)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;s10;d5s6;s7d12;s8d10;d9;s16;s12;;;s13;s20s21;s17d18;d17;s14d19;s18s19s24;s19s20;d20;s11s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s27;/rC:9.5468,-2.501,0;8.6824,-3.0038,0;9.5494,-1.501,0;4.6617,5.0498,0;7.8117,-2.5015,0;8.6787,-.9986,0;.8679,-.4978,0;;3.9163,4.381,0;.8679,1.5134,0;5.5255,4.546,0;1.7358,1.0056,0;7.8054,-1.4964,0;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;9.9799,-2.7508,0;8.6833,-3.5038,0;9.9827,-1.2514,0;4.611,5.5472,0;7.3795,-2.7529,0;8.68,-.4986,0;.8677,-.9978,0;-.4327,-.2506,0;3.4275,4.4864,0;.8679,2.0134,0;5.9825,4.7487,0;6.6894,-1.4297,0;7.1891,-.5636,0;6.3229,-.0638,0;5.8232,-.93,0;4.3412,-.9975,0;

Duplicates CHEMBL100382

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100382.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100382.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100382.sdf

Formula	C₂₂H₁₆ClN₅O₂
MW	417.85
InChIKey	PMFILAFCPCLAGX-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.34
logP	4.8352
PSA	85.32
MR	114.607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.53755
PM7_Total_Energy_ev	-4703.62712
PM7_Electronic_Energy_ev	-36887.32058
PM7_Dipole_Debye	3.84575
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-1.374
PM7_COSMO_Area_square_ang	423.77
PM7_COSMO_Volue_cubic_ang	463.17
PM7_Electron_Affinity_ev	1.374
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-5.3635
PM7_Electronigativity_ev	5.3635
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	3.6053555896728913
OPENEYE_Name	~{N}-[9-chloro-2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CCC(=O)Nc2nc3ccc(cc3c4n2nc(n4)c5ccco5)Cl
Canonical_SMILES	O=C(Nc1nc2ccc(cc2c2n1nc(n2)c1ccco1)Cl)CCc1ccccc1
InChI	1/C22H16ClN5O2/c23-15-9-10-17-16(13-15)21-26-20(18-7-4-12-30-18)27-28(21)22(24-17)25-19(29)11-8-14-5-2-1-3-6-14/h1-7,9-10,12-13H,8,11H2,(H,24,25,29)/f/h25H
InChI_3D	1S/C22H16ClN5O2/c23-15-9-10-17-16(13-15)21-26-20(18-7-4-12-30-18)27-28(21)22(24-17)25-19(29)11-8-14-5-2-1-3-6-14/h1-7,9-10,12-13H,8,11H2,(H,24,25,29)
AuxInfo	1/1/N:1,2,3,4,5,6,9,21,8,7,22,11,10,13,15,12,14,16,20,17,18,19,30,25,27,23,24,26,28,29/E:(2,3)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;s10;d5s6;s7d12;s8d10;d9;s16;s12;;;s13;s20s21;s17d18;d17;s14d19;s18s19s24;s19s20;d20;s11s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s27;/rC:9.5468,-2.501,0;8.6824,-3.0038,0;9.5494,-1.501,0;4.6617,5.0498,0;7.8117,-2.5015,0;8.6787,-.9986,0;.8679,-.4978,0;;3.9163,4.381,0;.8679,1.5134,0;5.5255,4.546,0;1.7358,1.0056,0;7.8054,-1.4964,0;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;9.9799,-2.7508,0;8.6833,-3.5038,0;9.9827,-1.2514,0;4.611,5.5472,0;7.3795,-2.7529,0;8.68,-.4986,0;.8677,-.9978,0;-.4327,-.2506,0;3.4275,4.4864,0;.8679,2.0134,0;5.9825,4.7487,0;6.6894,-1.4297,0;7.1891,-.5636,0;6.3229,-.0638,0;5.8232,-.93,0;4.3412,-.9975,0;
Duplicates	CHEMBL100382
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100382.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100382.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100382.sdf