CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194125 (2536701)

Formula C₁₉H₁₂Cl₂N₄O

MW 383.24

InChIKey DQFVQMYADQFLON-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 5.3123

PSA 70.67

MR 103.327

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.01939

PM7_Total_Energy_ev -4068.28312

PM7_Electronic_Energy_ev -29118.03776

PM7_Dipole_Debye 5.81038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 372.63

PM7_COSMO_Volue_cubic_ang 409.49

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 3.3482387009382846

OPENEYE_Name (3,4-dichlorophenyl)-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone

SMILES c1cc(ccc1C(=O)c2ccc(c(c2)Cl)Cl)Nc3c4cc[nH]c4ncn3

Canonical_SMILES O=C(c1ccc(c(c1)Cl)Cl)c1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C19H12Cl2N4O/c20-15-6-3-12(9-16(15)21)17(26)11-1-4-13(5-2-11)25-19-14-7-8-22-18(14)23-10-24-19/h1-10H,(H2,22,23,24,25)/f/h22,25H

InChI_3D 1S/C19H12Cl2N4O/c20-15-6-3-12(9-16(15)21)17(26)11-1-4-13(5-2-11)25-19-14-7-8-22-18(14)23-10-24-19/h1-10H,(H2,22,23,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,12,13,14,11,15,16,19,17,18,25,26,22,20,21,23,24/E:(1,2)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;s7;s1d2;s3d8;s4d5;s6;s8d15;d11;s11;s12s13;d10s17;s10d18;s9s17;s14s18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;/rC:-4.4358,1.7021,0;-3.5683,3.2046,0;-5.0831,5.0784,0;-3.5653,1.1995,0;-2.6978,2.702,0;-5.0787,6.0784,0;;-6.8182,5.081,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-4.4329,2.7021,0;-5.9484,4.5771,0;-2.6918,1.6969,0;-5.9485,6.5823,0;-6.8227,6.0861,0;-.9578,-1.3181,0;-1.8258,.1969,0;-5.9484,3.5771,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-6.8145,3.0771,0;-5.9441,7.5822,0;-7.688,6.5874,0;-4.8692,1.4527,0;-3.569,3.7046,0;-4.6505,4.8277,0;-3.5667,.6995,0;-2.2655,2.9533,0;-4.645,6.3271,0;.1545,.4755,0;-7.2509,4.8303,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5194125

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194125.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194125.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194125.sdf

Formula	C₁₉H₁₂Cl₂N₄O
MW	383.24
InChIKey	DQFVQMYADQFLON-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	5.3123
PSA	70.67
MR	103.327
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.01939
PM7_Total_Energy_ev	-4068.28312
PM7_Electronic_Energy_ev	-29118.03776
PM7_Dipole_Debye	5.81038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	372.63
PM7_COSMO_Volue_cubic_ang	409.49
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	3.3482387009382846
OPENEYE_Name	(3,4-dichlorophenyl)-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone
SMILES	c1cc(ccc1C(=O)c2ccc(c(c2)Cl)Cl)Nc3c4cc[nH]c4ncn3
Canonical_SMILES	O=C(c1ccc(c(c1)Cl)Cl)c1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C19H12Cl2N4O/c20-15-6-3-12(9-16(15)21)17(26)11-1-4-13(5-2-11)25-19-14-7-8-22-18(14)23-10-24-19/h1-10H,(H2,22,23,24,25)/f/h22,25H
InChI_3D	1S/C19H12Cl2N4O/c20-15-6-3-12(9-16(15)21)17(26)11-1-4-13(5-2-11)25-19-14-7-8-22-18(14)23-10-24-19/h1-10H,(H2,22,23,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,12,13,14,11,15,16,19,17,18,25,26,22,20,21,23,24/E:(1,2)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;s7;s1d2;s3d8;s4d5;s6;s8d15;d11;s11;s12s13;d10s17;s10d18;s9s17;s14s18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;/rC:-4.4358,1.7021,0;-3.5683,3.2046,0;-5.0831,5.0784,0;-3.5653,1.1995,0;-2.6978,2.702,0;-5.0787,6.0784,0;;-6.8182,5.081,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-4.4329,2.7021,0;-5.9484,4.5771,0;-2.6918,1.6969,0;-5.9485,6.5823,0;-6.8227,6.0861,0;-.9578,-1.3181,0;-1.8258,.1969,0;-5.9484,3.5771,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-6.8145,3.0771,0;-5.9441,7.5822,0;-7.688,6.5874,0;-4.8692,1.4527,0;-3.569,3.7046,0;-4.6505,4.8277,0;-3.5667,.6995,0;-2.2655,2.9533,0;-4.645,6.3271,0;.1545,.4755,0;-7.2509,4.8303,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5194125
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194125.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194125.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194125.sdf