CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102942_t0 (3050)

Formula C₁₅H₁₆N₄

MW 252.32

InChIKey ULMXRWRBXOFNEB-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.5124

PSA 53.6

MR 77.4544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.75429

PM7_Total_Energy_ev -2801.52907

PM7_Electronic_Energy_ev -19829.5943

PM7_Dipole_Debye 10.43892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 286.32

PM7_COSMO_Volue_cubic_ang 312.73

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.3815

PM7_Electronigativity_ev 4.3815

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 2.460907864376362

OPENEYE_Name 6-methyl-~{N}-[(1~{S})-1-phenylethyl]-3~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1ccc(cc1)C(C)Nc2c-3cc(nc3nc[nH]2)C

Canonical_SMILES Cc1nc2c(c1)c([nH]cn2)N[C@H](c1ccccc1)C

InChI 1/C15H16N4/c1-10-8-13-14(18-10)16-9-17-15(13)19-11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H2,16,17,18,19)/f/h17,19H

InChI_3D 1S/C15H16N4/c1-10-8-13-14(18-10)16-9-17-15(13)19-11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H2,16,17,18,19)/t11-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,7,8,10,15,6,9,12,11,16,18,17,19/E:(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;d7;d9;s9;s10;;s6s14;d8s12;s10d12;s8s11;s11s15;s1;s2;s3;s4;s5;s7;s8;s13;s13;s13;s14;s14;s14;s15;s18;s19;/rC:-5.9484,3.5771,0;-5.0838,4.0796,0;-5.9513,2.5771,0;-4.2133,3.577,0;-5.0808,2.0745,0;-4.2074,2.5719,0;;-2.6938,-1.3168,0;-.9578,-.311,0;.592,-.8146,0;-1.8258,.1969,0;-.9578,-1.3181,0;1.592,-.8145,0;-2.1918,2.5629,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-1.8258,1.1969,0;-6.3814,3.8271,0;-5.0846,4.5796,0;-6.3847,2.3277,0;-3.781,3.8283,0;-5.0823,1.5745,0;.1545,.4755,0;-3.1265,-1.5674,0;1.592,-.3145,0;1.592,-1.3145,0;2.092,-.8145,0;-2.6248,2.8129,0;-1.9418,2.9959,0;-1.7588,2.3129,0;-2.9418,1.2639,0;-3.1275,-.0623,0;-1.3928,1.4469,0;

Duplicates CHEMBL102942_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102942_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102942_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102942_t0.sdf

Formula	C₁₅H₁₆N₄
MW	252.32
InChIKey	ULMXRWRBXOFNEB-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.5124
PSA	53.6
MR	77.4544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.75429
PM7_Total_Energy_ev	-2801.52907
PM7_Electronic_Energy_ev	-19829.5943
PM7_Dipole_Debye	10.43892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	286.32
PM7_COSMO_Volue_cubic_ang	312.73
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.3815
PM7_Electronigativity_ev	4.3815
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	2.460907864376362
OPENEYE_Name	6-methyl-~{N}-[(1~{S})-1-phenylethyl]-3~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)C(C)Nc2c-3cc(nc3nc[nH]2)C
Canonical_SMILES	Cc1nc2c(c1)c([nH]cn2)N[C@H](c1ccccc1)C
InChI	1/C15H16N4/c1-10-8-13-14(18-10)16-9-17-15(13)19-11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H2,16,17,18,19)/f/h17,19H
InChI_3D	1S/C15H16N4/c1-10-8-13-14(18-10)16-9-17-15(13)19-11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H2,16,17,18,19)/t11-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,7,8,10,15,6,9,12,11,16,18,17,19/E:(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;d7;d9;s9;s10;;s6s14;d8s12;s10d12;s8s11;s11s15;s1;s2;s3;s4;s5;s7;s8;s13;s13;s13;s14;s14;s14;s15;s18;s19;/rC:-5.9484,3.5771,0;-5.0838,4.0796,0;-5.9513,2.5771,0;-4.2133,3.577,0;-5.0808,2.0745,0;-4.2074,2.5719,0;;-2.6938,-1.3168,0;-.9578,-.311,0;.592,-.8146,0;-1.8258,.1969,0;-.9578,-1.3181,0;1.592,-.8145,0;-2.1918,2.5629,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-1.8258,1.1969,0;-6.3814,3.8271,0;-5.0846,4.5796,0;-6.3847,2.3277,0;-3.781,3.8283,0;-5.0823,1.5745,0;.1545,.4755,0;-3.1265,-1.5674,0;1.592,-.3145,0;1.592,-1.3145,0;2.092,-.8145,0;-2.6248,2.8129,0;-1.9418,2.9959,0;-1.7588,2.3129,0;-2.9418,1.2639,0;-3.1275,-.0623,0;-1.3928,1.4469,0;
Duplicates	CHEMBL102942_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102942_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102942_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102942_t0.sdf