CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101879_s0 (2022)

Formula C₁₇H₂₁ClN₆

MW 344.85

InChIKey VLFZJRDUEIBKCU-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 4.2034

PSA 79.1

MR 107.75

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.09608

PM7_Total_Energy_ev -3755.37332

PM7_Electronic_Energy_ev -30410.44587

PM7_Dipole_Debye 0.38487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.528

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 350.43

PM7_COSMO_Volue_cubic_ang 400.03

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 7.528

PM7_Energy_Gap_ev 7.048

PM7_Global_Hardness_ev 3.524

PM7_Global_Softness_ev 0.28376844494892167

PM7_Chemical_Potential_ev -4.004

PM7_Electronigativity_ev 4.004

PM7_Back_Donation_Energy_ev -0.881

PM7_Electrophilicity_ev 2.274690124858116

OPENEYE_Name (6~{R})-6-(4-chlorophenyl)-4-(1-piperidyl)-5,6,7,8-tetrahydropteridin-2-amine

SMILES c1cc(ccc1C2CNc3c(c(nc(n3)N)N4CCCCC4)N2)Cl

Canonical_SMILES Nc1nc2NC[C@H](Nc2c(n1)N1CCCCC1)c1ccc(cc1)Cl

InChI 1/C17H21ClN6/c18-12-6-4-11(5-7-12)13-10-20-15-14(21-13)16(23-17(19)22-15)24-8-2-1-3-9-24/h4-7,13,21H,1-3,8-10H2,(H3,19,20,22,23)/f/h20H,19H2

InChI_3D 1S/C17H21ClN6/c18-12-6-4-11(5-7-12)13-10-20-15-14(21-13)16(23-17(19)22-15)24-8-2-1-3-9-24/h4-7,13,21H,1-3,8-10H2,(H3,19,20,22,23)/t13-/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,3,4,14,15,16,5,7,17,6,8,9,10,24,23,21,20,18,19,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;;;s11;s11;s12;s13;;s5s16;s8d10;d9s10;s6s17;s8s16;s9s14s15;s10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s21;s23;s23;/rC:-2.3636,-.4663,0;-2.0639,1.2426,0;-3.3536,-.2927,0;-3.054,1.4163,0;-1.7237,.3023,0;1.7371,0,0;-3.7039,.6495,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6034,-4.2593,0;1.7359,-3.7617,0;3.4709,-3.7619,0;1.736,-2.7565,0;3.471,-2.7567,0;0,1.0057,0;;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6036,-2.2489,0;4.3394,1.5081,0;-4.6889,.8222,0;-2.1914,-.9357,0;-1.7423,1.6255,0;-3.6735,-.6769,0;-3.2241,1.8864,0;2.9243,-4.6427,0;2.2823,-4.6426,0;1.5658,-4.2319,0;1.2434,-3.6753,0;3.9634,-3.6756,0;3.641,-4.2321,0;1.2438,-2.8442,0;1.5632,-2.2873,0;3.6439,-2.2876,0;3.9633,-2.8446,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates CHEMBL101879_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101879_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101879_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101879_s0.sdf

Formula	C₁₇H₂₁ClN₆
MW	344.85
InChIKey	VLFZJRDUEIBKCU-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	4.2034
PSA	79.1
MR	107.75
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.09608
PM7_Total_Energy_ev	-3755.37332
PM7_Electronic_Energy_ev	-30410.44587
PM7_Dipole_Debye	0.38487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.528
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	350.43
PM7_COSMO_Volue_cubic_ang	400.03
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	7.528
PM7_Energy_Gap_ev	7.048
PM7_Global_Hardness_ev	3.524
PM7_Global_Softness_ev	0.28376844494892167
PM7_Chemical_Potential_ev	-4.004
PM7_Electronigativity_ev	4.004
PM7_Back_Donation_Energy_ev	-0.881
PM7_Electrophilicity_ev	2.274690124858116
OPENEYE_Name	(6~{R})-6-(4-chlorophenyl)-4-(1-piperidyl)-5,6,7,8-tetrahydropteridin-2-amine
SMILES	c1cc(ccc1C2CNc3c(c(nc(n3)N)N4CCCCC4)N2)Cl
Canonical_SMILES	Nc1nc2NC[C@H](Nc2c(n1)N1CCCCC1)c1ccc(cc1)Cl
InChI	1/C17H21ClN6/c18-12-6-4-11(5-7-12)13-10-20-15-14(21-13)16(23-17(19)22-15)24-8-2-1-3-9-24/h4-7,13,21H,1-3,8-10H2,(H3,19,20,22,23)/f/h20H,19H2
InChI_3D	1S/C17H21ClN6/c18-12-6-4-11(5-7-12)13-10-20-15-14(21-13)16(23-17(19)22-15)24-8-2-1-3-9-24/h4-7,13,21H,1-3,8-10H2,(H3,19,20,22,23)/t13-/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,3,4,14,15,16,5,7,17,6,8,9,10,24,23,21,20,18,19,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;;;s11;s11;s12;s13;;s5s16;s8d10;d9s10;s6s17;s8s16;s9s14s15;s10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s21;s23;s23;/rC:-2.3636,-.4663,0;-2.0639,1.2426,0;-3.3536,-.2927,0;-3.054,1.4163,0;-1.7237,.3023,0;1.7371,0,0;-3.7039,.6495,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6034,-4.2593,0;1.7359,-3.7617,0;3.4709,-3.7619,0;1.736,-2.7565,0;3.471,-2.7567,0;0,1.0057,0;;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6036,-2.2489,0;4.3394,1.5081,0;-4.6889,.8222,0;-2.1914,-.9357,0;-1.7423,1.6255,0;-3.6735,-.6769,0;-3.2241,1.8864,0;2.9243,-4.6427,0;2.2823,-4.6426,0;1.5658,-4.2319,0;1.2434,-3.6753,0;3.9634,-3.6756,0;3.641,-4.2321,0;1.2438,-2.8442,0;1.5632,-2.2873,0;3.6439,-2.2876,0;3.9633,-2.8446,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	CHEMBL101879_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101879_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101879_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101879_s0.sdf