CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193908 (2536466)

Formula C₁₉H₁₄N₄O

MW 314.35

InChIKey XGGPMDVLGJQXOK-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

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 2.82

logP 4.0055

PSA 70.67

MR 93.3069

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.31174

PM7_Total_Energy_ev -3561.33779

PM7_Electronic_Energy_ev -25334.51204

PM7_Dipole_Debye 4.10851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 335.5

PM7_COSMO_Volue_cubic_ang 364.06

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 3.0417858439201453

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

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)Nc3c4cc[nH]c4ncn3

Canonical_SMILES O=C(c1ccccc1)c1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C19H14N4O/c24-17(13-4-2-1-3-5-13)14-6-8-15(9-7-14)23-19-16-10-11-20-18(16)21-12-22-19/h1-12H,(H2,20,21,22,23)/f/h20,23H

InChI_3D 1S/C19H14N4O/c24-17(13-4-2-1-3-5-13)14-6-8-15(9-7-14)23-19-16-10-11-20-18(16)21-12-22-19/h1-12H,(H2,20,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,13,19,17,18,22,20,21,23,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s10;d4s5;s6d7;s8d9;d13;s13;s14s15;d12s17;s12d18;s11s17;s16s18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;/rC:-8.5555,1.3219,0;-7.6909,.8194,0;-8.5584,2.3219,0;-6.8204,1.322,0;-7.6879,2.8245,0;-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-6.8145,2.3271,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-5.2989,3.2021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.2989,4.2021,0;-8.9885,1.0719,0;-7.6916,.3194,0;-8.9918,2.5713,0;-6.3881,1.0707,0;-7.6894,3.3245,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5193908

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193908.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193908.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193908.sdf

Formula	C₁₉H₁₄N₄O
MW	314.35
InChIKey	XGGPMDVLGJQXOK-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
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	2.82
logP	4.0055
PSA	70.67
MR	93.3069
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.31174
PM7_Total_Energy_ev	-3561.33779
PM7_Electronic_Energy_ev	-25334.51204
PM7_Dipole_Debye	4.10851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	335.5
PM7_COSMO_Volue_cubic_ang	364.06
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	3.0417858439201453
OPENEYE_Name	phenyl-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)Nc3c4cc[nH]c4ncn3
Canonical_SMILES	O=C(c1ccccc1)c1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C19H14N4O/c24-17(13-4-2-1-3-5-13)14-6-8-15(9-7-14)23-19-16-10-11-20-18(16)21-12-22-19/h1-12H,(H2,20,21,22,23)/f/h20,23H
InChI_3D	1S/C19H14N4O/c24-17(13-4-2-1-3-5-13)14-6-8-15(9-7-14)23-19-16-10-11-20-18(16)21-12-22-19/h1-12H,(H2,20,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,13,19,17,18,22,20,21,23,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s10;d4s5;s6d7;s8d9;d13;s13;s14s15;d12s17;s12d18;s11s17;s16s18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;/rC:-8.5555,1.3219,0;-7.6909,.8194,0;-8.5584,2.3219,0;-6.8204,1.322,0;-7.6879,2.8245,0;-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-6.8145,2.3271,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-5.2989,3.2021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.2989,4.2021,0;-8.9885,1.0719,0;-7.6916,.3194,0;-8.9918,2.5713,0;-6.3881,1.0707,0;-7.6894,3.3245,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5193908
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193908.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193908.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193908.sdf