CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105005 (5209)

Formula C₂₀H₁₆N₄O₃

MW 360.37

InChIKey PIVIYQXUQRKVNG-COFVRBSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.9577

PSA 103.26

MR 102.157

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.03595

PM7_Total_Energy_ev -4302.24307

PM7_Electronic_Energy_ev -32847.65013

PM7_Dipole_Debye 6.76214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 365.35

PM7_COSMO_Volue_cubic_ang 410.87

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 2.9685445599581537

OPENEYE_Name 3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

SMILES c1cc(cc(c1)OC)c2cn(c3c2c(ncn3)N)c4cccc(c4)C(=O)O

Canonical_SMILES COc1cccc(c1)c1cn(c2c1c(N)ncn2)c1cccc(c1)C(=O)O

InChI 1/C20H16N4O3/c1-27-15-7-3-4-12(9-15)16-10-24(19-17(16)18(21)22-11-23-19)14-6-2-5-13(8-14)20(25)26/h2-11H,1H3,(H,25,26)(H2,21,22,23)/f/h25H,21H2

InChI_3D 1S/C20H16N4O3/c1-27-15-7-3-4-12(9-15)16-10-24(19-17(16)18(21)22-11-23-19)14-6-2-5-13(8-14)20(25)26/h2-11H,1H3,(H,25,26)(H2,21,22,23)

AuxInfo 1/1/N:20,2,1,3,4,5,6,8,7,9,10,12,14,15,16,13,11,18,17,19,24,22,21,23,25,26,27/E:(25,26)/F:20,2,1,3,4,5,6,8,7,9,10,12,14,15,16,13,11,18,17,19,24,22,21,23,26,25,27/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;;;s3d7;d9s11s12;s4d8;d5s8;d6s7;d11;s11;s14;;d10s17;s10d18;s9s15s17;s18;d19;s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s24;s24;s26;/rC:.1777,3.3609,0;-.0486,-4.2874,0;-.1272,2.4085,0;.9301,-4.4925,0;-.3592,-3.3314,0;1.1606,3.5713,0;1.5238,1.8747,0;1.2909,-2.7953,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.6015,-3.7513,0;.309,-2.5805,0;1.8387,2.8293,0;-.9578,-1.3181,0;-1.8258,.1969,0;2.5793,-3.9607,0;3.1242,3.9901,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;2.8869,-4.9122,0;3.2495,-3.2186,0;2.8165,3.0386,0;-.1579,3.7315,0;-.3827,-4.6594,0;-.6161,2.3038,0;1.0846,-4.968,0;-.8486,-3.2288,0;1.3131,4.0475,0;1.8578,1.5026,0;1.6266,-2.4247,0;1.092,-.8146,0;-3.1265,-1.5674,0;2.6484,4.1439,0;3.5999,3.8362,0;3.278,4.4658,0;-2.2588,1.4469,0;-1.3928,1.4469,0;3.7385,-3.3232,0;

Duplicates CHEMBL105005

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105005.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105005.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105005.sdf

Formula	C₂₀H₁₆N₄O₃
MW	360.37
InChIKey	PIVIYQXUQRKVNG-COFVRBSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.9577
PSA	103.26
MR	102.157
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.03595
PM7_Total_Energy_ev	-4302.24307
PM7_Electronic_Energy_ev	-32847.65013
PM7_Dipole_Debye	6.76214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	365.35
PM7_COSMO_Volue_cubic_ang	410.87
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	2.9685445599581537
OPENEYE_Name	3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
SMILES	c1cc(cc(c1)OC)c2cn(c3c2c(ncn3)N)c4cccc(c4)C(=O)O
Canonical_SMILES	COc1cccc(c1)c1cn(c2c1c(N)ncn2)c1cccc(c1)C(=O)O
InChI	1/C20H16N4O3/c1-27-15-7-3-4-12(9-15)16-10-24(19-17(16)18(21)22-11-23-19)14-6-2-5-13(8-14)20(25)26/h2-11H,1H3,(H,25,26)(H2,21,22,23)/f/h25H,21H2
InChI_3D	1S/C20H16N4O3/c1-27-15-7-3-4-12(9-15)16-10-24(19-17(16)18(21)22-11-23-19)14-6-2-5-13(8-14)20(25)26/h2-11H,1H3,(H,25,26)(H2,21,22,23)
AuxInfo	1/1/N:20,2,1,3,4,5,6,8,7,9,10,12,14,15,16,13,11,18,17,19,24,22,21,23,25,26,27/E:(25,26)/F:20,2,1,3,4,5,6,8,7,9,10,12,14,15,16,13,11,18,17,19,24,22,21,23,26,25,27/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;;;s3d7;d9s11s12;s4d8;d5s8;d6s7;d11;s11;s14;;d10s17;s10d18;s9s15s17;s18;d19;s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s24;s24;s26;/rC:.1777,3.3609,0;-.0486,-4.2874,0;-.1272,2.4085,0;.9301,-4.4925,0;-.3592,-3.3314,0;1.1606,3.5713,0;1.5238,1.8747,0;1.2909,-2.7953,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.6015,-3.7513,0;.309,-2.5805,0;1.8387,2.8293,0;-.9578,-1.3181,0;-1.8258,.1969,0;2.5793,-3.9607,0;3.1242,3.9901,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;2.8869,-4.9122,0;3.2495,-3.2186,0;2.8165,3.0386,0;-.1579,3.7315,0;-.3827,-4.6594,0;-.6161,2.3038,0;1.0846,-4.968,0;-.8486,-3.2288,0;1.3131,4.0475,0;1.8578,1.5026,0;1.6266,-2.4247,0;1.092,-.8146,0;-3.1265,-1.5674,0;2.6484,4.1439,0;3.5999,3.8362,0;3.278,4.4658,0;-2.2588,1.4469,0;-1.3928,1.4469,0;3.7385,-3.3232,0;
Duplicates	CHEMBL105005
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105005.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105005.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105005.sdf