CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185156 (2526916)

Formula C₁₉H₁₆N₄O

MW 316.36

InChIKey VHYPNXYXSBNLFC-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.4353

PSA 65.96

MR 94.1974

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.12699

PM7_Total_Energy_ev -3588.32637

PM7_Electronic_Energy_ev -27058.23362

PM7_Dipole_Debye 3.63713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 332.44

PM7_COSMO_Volue_cubic_ang 377.71

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 2.3240845707100948

OPENEYE_Name 7-[(3-phenoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1ccc(cc1)Oc2cccc(c2)Cn3ccc4c3ncnc4N

Canonical_SMILES Nc1ncnc2c1ccn2Cc1cccc(c1)Oc1ccccc1

InChI 1/C19H16N4O/c20-18-17-9-10-23(19(17)22-13-21-18)12-14-5-4-8-16(11-14)24-15-6-2-1-3-7-15/h1-11,13H,12H2,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C19H16N4O/c20-18-17-9-10-23(19(17)22-13-21-18)12-14-5-4-8-16(11-14)24-15-6-2-1-3-7-15/h1-11,13H,12H2,(H2,20,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,19,12,14,15,16,13,18,17,23,21,20,22,24/E:(2,3)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;d9;;s9;s5d10;d6s7;d8s10;d13;s13;s14;d12s17;s12d18;s11s17s19;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s23;s23;/rC:-4.0947,-5.2042,0;-3.4288,-4.4582,0;-3.7871,-6.1558,0;1.9089,-4.6907,0;1.5958,-3.7409,0;-2.4453,-4.6658,0;-2.8036,-6.3634,0;1.2374,-5.4386,0;;-.0536,-4.2795,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.6179,-3.5315,0;-2.1277,-5.6195,0;.2527,-5.2368,0;-.9578,-1.3181,0;-1.8258,.1969,0;.309,-2.5805,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-.4154,-5.9809,0;-4.5839,-5.101,0;-3.5846,-3.9831,0;-4.1217,-6.5273,0;2.3983,-4.7932,0;1.9299,-3.3689,0;-2.1123,-4.2928,0;-2.6498,-6.8392,0;1.3939,-5.9135,0;.1545,.4755,0;-.5425,-4.1748,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1666,-2.735,0;.7845,-2.426,0;-2.2588,1.4469,0;-1.3928,1.4469,0;

Duplicates CHEMBL5185156

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185156.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185156.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185156.sdf

Formula	C₁₉H₁₆N₄O
MW	316.36
InChIKey	VHYPNXYXSBNLFC-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.4353
PSA	65.96
MR	94.1974
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.12699
PM7_Total_Energy_ev	-3588.32637
PM7_Electronic_Energy_ev	-27058.23362
PM7_Dipole_Debye	3.63713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	332.44
PM7_COSMO_Volue_cubic_ang	377.71
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	2.3240845707100948
OPENEYE_Name	7-[(3-phenoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)Oc2cccc(c2)Cn3ccc4c3ncnc4N
Canonical_SMILES	Nc1ncnc2c1ccn2Cc1cccc(c1)Oc1ccccc1
InChI	1/C19H16N4O/c20-18-17-9-10-23(19(17)22-13-21-18)12-14-5-4-8-16(11-14)24-15-6-2-1-3-7-15/h1-11,13H,12H2,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C19H16N4O/c20-18-17-9-10-23(19(17)22-13-21-18)12-14-5-4-8-16(11-14)24-15-6-2-1-3-7-15/h1-11,13H,12H2,(H2,20,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,19,12,14,15,16,13,18,17,23,21,20,22,24/E:(2,3)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;d9;;s9;s5d10;d6s7;d8s10;d13;s13;s14;d12s17;s12d18;s11s17s19;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s23;s23;/rC:-4.0947,-5.2042,0;-3.4288,-4.4582,0;-3.7871,-6.1558,0;1.9089,-4.6907,0;1.5958,-3.7409,0;-2.4453,-4.6658,0;-2.8036,-6.3634,0;1.2374,-5.4386,0;;-.0536,-4.2795,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.6179,-3.5315,0;-2.1277,-5.6195,0;.2527,-5.2368,0;-.9578,-1.3181,0;-1.8258,.1969,0;.309,-2.5805,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-.4154,-5.9809,0;-4.5839,-5.101,0;-3.5846,-3.9831,0;-4.1217,-6.5273,0;2.3983,-4.7932,0;1.9299,-3.3689,0;-2.1123,-4.2928,0;-2.6498,-6.8392,0;1.3939,-5.9135,0;.1545,.4755,0;-.5425,-4.1748,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1666,-2.735,0;.7845,-2.426,0;-2.2588,1.4469,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5185156
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185156.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185156.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185156.sdf