CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197100_p0 (2539951)

Formula C₁₆H₁₈N₆

MW 294.36

InChIKey BBMOBZCFGZGJOG-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 2.5779

PSA 68.87

MR 94.7911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.93678

PM7_Total_Energy_ev -3323.90369

PM7_Electronic_Energy_ev -25285.59842

PM7_Dipole_Debye 3.43279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.124

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 314.01

PM7_COSMO_Volue_cubic_ang 348.3

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 8.124

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -4.2455

PM7_Electronigativity_ev 4.2455

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 2.3236135426066777

OPENEYE_Name ~{N}-phenyl-4-piperazin-1-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-2-amine

SMILES c1ccc(cc1)Nc2nc3c(cc[nH]3)c(n2)N4CCNCC4

Canonical_SMILES N1CCN(CC1)c1nc(Nc2ccccc2)nc2c1cc[nH]2

InChI 1/C16H18N6/c1-2-4-12(5-3-1)19-16-20-14-13(6-7-18-14)15(21-16)22-10-8-17-9-11-22/h1-7,17H,8-11H2,(H2,18,19,20,21)/f/h18-19H

InChI_3D 1S/C16H18N6/c1-2-4-12(5-3-1)19-16-20-14-13(6-7-18-14)15(21-16)22-10-8-17-9-11-22/h1-7,17H,8-11H2,(H2,18,19,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,14,15,16,9,8,10,11,12,20,19,22,17,18,21/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;d8;s8;;;;s13;s14;s10d12;d11s12;s7s10;s13s14;s11s15s16;s9s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s22;/rC:-6.1683,-.3165,0;-5.3044,.1873,0;-6.1698,-1.3165,0;-4.4332,-.3141,0;-5.2986,-1.8179,0;;.592,-.8146,0;-.9578,-.311,0;-4.4258,-1.3192,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-.9584,2.7095,0;-2.6932,2.7095,0;-.9584,1.7044,0;-2.6932,1.7044,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,3.2071,0;-1.8258,1.1969,0;-3.5591,-1.818,0;-6.6017,-.0671,0;-5.3058,.6873,0;-6.6028,-1.5665,0;-4.0013,-.0622,0;-5.2994,-2.3179,0;.1545,.4755,0;1.092,-.8146,0;-.7883,3.1797,0;-.4659,2.6231,0;-3.1857,2.6231,0;-2.8633,3.1797,0;-.4662,1.7922,0;-.7856,1.2352,0;-2.866,1.2352,0;-3.1854,1.7922,0;.1545,-2.1049,0;-1.8258,3.7071,0;-3.5584,-2.318,0;

Duplicates CHEMBL5197100_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197100_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197100_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197100_p0.sdf

Formula	C₁₆H₁₈N₆
MW	294.36
InChIKey	BBMOBZCFGZGJOG-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	2.5779
PSA	68.87
MR	94.7911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.93678
PM7_Total_Energy_ev	-3323.90369
PM7_Electronic_Energy_ev	-25285.59842
PM7_Dipole_Debye	3.43279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.124
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	314.01
PM7_COSMO_Volue_cubic_ang	348.3
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	8.124
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-4.2455
PM7_Electronigativity_ev	4.2455
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	2.3236135426066777
OPENEYE_Name	~{N}-phenyl-4-piperazin-1-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-2-amine
SMILES	c1ccc(cc1)Nc2nc3c(cc[nH]3)c(n2)N4CCNCC4
Canonical_SMILES	N1CCN(CC1)c1nc(Nc2ccccc2)nc2c1cc[nH]2
InChI	1/C16H18N6/c1-2-4-12(5-3-1)19-16-20-14-13(6-7-18-14)15(21-16)22-10-8-17-9-11-22/h1-7,17H,8-11H2,(H2,18,19,20,21)/f/h18-19H
InChI_3D	1S/C16H18N6/c1-2-4-12(5-3-1)19-16-20-14-13(6-7-18-14)15(21-16)22-10-8-17-9-11-22/h1-7,17H,8-11H2,(H2,18,19,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,14,15,16,9,8,10,11,12,20,19,22,17,18,21/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;d8;s8;;;;s13;s14;s10d12;d11s12;s7s10;s13s14;s11s15s16;s9s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s22;/rC:-6.1683,-.3165,0;-5.3044,.1873,0;-6.1698,-1.3165,0;-4.4332,-.3141,0;-5.2986,-1.8179,0;;.592,-.8146,0;-.9578,-.311,0;-4.4258,-1.3192,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-.9584,2.7095,0;-2.6932,2.7095,0;-.9584,1.7044,0;-2.6932,1.7044,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,3.2071,0;-1.8258,1.1969,0;-3.5591,-1.818,0;-6.6017,-.0671,0;-5.3058,.6873,0;-6.6028,-1.5665,0;-4.0013,-.0622,0;-5.2994,-2.3179,0;.1545,.4755,0;1.092,-.8146,0;-.7883,3.1797,0;-.4659,2.6231,0;-3.1857,2.6231,0;-2.8633,3.1797,0;-.4662,1.7922,0;-.7856,1.2352,0;-2.866,1.2352,0;-3.1854,1.7922,0;.1545,-2.1049,0;-1.8258,3.7071,0;-3.5584,-2.318,0;
Duplicates	CHEMBL5197100_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197100_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197100_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197100_p0.sdf