CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5184998 (2526752)

Formula C₁₆H₁₄Cl₂N₆O₂

MW 393.23

InChIKey QCGVVQQTVSMBOE-UQTXSIHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 4.2376

PSA 108.07

MR 100.01

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.57312

PM7_Total_Energy_ev -4394.02171

PM7_Electronic_Energy_ev -33994.71199

PM7_Dipole_Debye 3.7036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 357.57

PM7_COSMO_Volue_cubic_ang 416.83

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 3.2793441337862554

OPENEYE_Name 4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-1,3,5-triazin-2-amine

SMILES c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)N

Canonical_SMILES COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)N)Cl

InChI 1/C16H14Cl2N6O2/c1-25-9-6-10(26-2)12(18)13(11(9)17)23-14-8(4-3-5-20-14)15-21-7-22-16(19)24-15/h3-7H,1-2H3,(H,20,23)(H2,19,21,22,24)/f/h23H,19H2

InChI_3D 1S/C16H14Cl2N6O2/c1-25-9-6-10(26-2)12(18)13(11(9)17)23-14-8(4-3-5-20-14)15-21-7-22-16(19)24-15/h3-7H,1-2H3,(H,20,23)(H2,19,21,22,24)

AuxInfo 1/1/N:15,16,1,2,4,3,5,6,8,9,10,11,7,12,13,14,25,26,21,17,18,19,22,20,23,24/E:(1,2)(9,10)(11,12)(17,18)(25,26)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHH/rB:d1;;s1;;s2;;d3;s3;d7s8;s7d9;d6;s6;;;;d4s12;d5s13;s5d14;d13s14;s14;s7s12;s8s15;s9s16;s10;s11;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s21;s21;s22;/rC:-.8675,.4975,0;;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;1.7379,3.0001,0;2.6144,4.4976,0;.8793,4.5078,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;1.7328,-.0038,0;2.5982,-1.5076,0;4.3464,4.4874,0;-.8527,4.5231,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;2.5938,-2.5076,0;1.735,2.0001,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;4.0939,4.0559,0;4.599,4.9189,0;4.778,4.2348,0;-.6065,4.0879,0;-1.0988,4.9583,0;-1.2879,4.277,0;3.0258,-2.7595,0;2.1597,-2.7557,0;2.1673,1.7489,0;

Duplicates CHEMBL5184998

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005184750-0005184999/CHEMBL5184998.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005184750-0005184999/CHEMBL5184998.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005184750-0005184999/CHEMBL5184998.sdf

Formula	C₁₆H₁₄Cl₂N₆O₂
MW	393.23
InChIKey	QCGVVQQTVSMBOE-UQTXSIHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	4.2376
PSA	108.07
MR	100.01
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.57312
PM7_Total_Energy_ev	-4394.02171
PM7_Electronic_Energy_ev	-33994.71199
PM7_Dipole_Debye	3.7036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	357.57
PM7_COSMO_Volue_cubic_ang	416.83
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	3.2793441337862554
OPENEYE_Name	4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-1,3,5-triazin-2-amine
SMILES	c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)N
Canonical_SMILES	COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)N)Cl
InChI	1/C16H14Cl2N6O2/c1-25-9-6-10(26-2)12(18)13(11(9)17)23-14-8(4-3-5-20-14)15-21-7-22-16(19)24-15/h3-7H,1-2H3,(H,20,23)(H2,19,21,22,24)/f/h23H,19H2
InChI_3D	1S/C16H14Cl2N6O2/c1-25-9-6-10(26-2)12(18)13(11(9)17)23-14-8(4-3-5-20-14)15-21-7-22-16(19)24-15/h3-7H,1-2H3,(H,20,23)(H2,19,21,22,24)
AuxInfo	1/1/N:15,16,1,2,4,3,5,6,8,9,10,11,7,12,13,14,25,26,21,17,18,19,22,20,23,24/E:(1,2)(9,10)(11,12)(17,18)(25,26)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHH/rB:d1;;s1;;s2;;d3;s3;d7s8;s7d9;d6;s6;;;;d4s12;d5s13;s5d14;d13s14;s14;s7s12;s8s15;s9s16;s10;s11;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s21;s21;s22;/rC:-.8675,.4975,0;;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;1.7379,3.0001,0;2.6144,4.4976,0;.8793,4.5078,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;1.7328,-.0038,0;2.5982,-1.5076,0;4.3464,4.4874,0;-.8527,4.5231,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;2.5938,-2.5076,0;1.735,2.0001,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;4.0939,4.0559,0;4.599,4.9189,0;4.778,4.2348,0;-.6065,4.0879,0;-1.0988,4.9583,0;-1.2879,4.277,0;3.0258,-2.7595,0;2.1597,-2.7557,0;2.1673,1.7489,0;
Duplicates	CHEMBL5184998
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005184750-0005184999/CHEMBL5184998.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005184750-0005184999/CHEMBL5184998.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005184750-0005184999/CHEMBL5184998.sdf