CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187172_p0 (2529068)

Formula C₂₅H₃₂ClN₇O₂

MW 498.03

InChIKey ZXAFEJJOSZHVME-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.0765

PSA 93.7

MR 149.794

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.28601

PM7_Total_Energy_ev -5663.28327

PM7_Electronic_Energy_ev -55889.27298

PM7_Dipole_Debye 8.5856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 485.41

PM7_COSMO_Volue_cubic_ang 594.28

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.8803215007579586

OPENEYE_Name (5~{S})-4-[(1~{R},5~{S})-3-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-methyl-6,8-dihydropteridin-7-one

SMILES c1cc(ccc1C(C(=O)N2CC3CCC(C2)N3c4c5c(ncn4)NC(=O)CN5C)CNC(C)C)Cl

Canonical_SMILES CC(NC[C@@H](C(=O)N1C[C@@H]2CC[C@H](C1)N2c1ncnc2c1N(C)CC(=O)N2)c1ccc(cc1)Cl)C

InChI 1/C25H32ClN7O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)32-11-18-8-9-19(12-32)33(18)24-22-23(28-14-29-24)30-21(34)13-31(22)3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34)/f/h30H

InChI_3D 1S/C25H32ClN7O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)32-11-18-8-9-19(12-32)33(18)24-22-23(28-14-29-24)30-21(34)13-31(22)3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34)/t18-,19+,20-/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,14,15,23,16,17,13,5,25,6,8,18,19,24,11,7,9,10,12,35,32,26,27,28,29,31,30,33,34/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;s11;;s14;;;s14s16;s15s17;;;;;s6s12s23;s20s21;d5s9;s5d10;s9s11;s7s13s22;s10s18s19;s12s16s17;s23s25;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s32;/rC:2.8698,4.0472,0;1.3945,3.1342,0;2.3409,4.9019,0;.8655,3.9889,0;3.4735,1.0079,0;2.394,3.1676,0;1.7371,0,0;1.336,4.8772,0;1.7358,1.0057,0;2.6038,-.4989,0;0,1.0057,0;2.4646,1.1533,0;;3.0919,-3.0342,0;2.0867,-3.0613,0;3.3996,-1.0679,0;1.6629,-1.1235,0;3.4318,-2.073,0;1.695,-2.1286,0;6.3698,3.1396,0;5.4232,1.3778,0;.8673,-2.2478,0;4.1652,2.2058,0;3.3149,1.6795,0;5.8965,2.2587,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;2.6037,-1.4989,0;2.5181,-.5959,0;5.0156,2.732,0;-.8675,1.5032,0;1.5837,1.6266,0;.8098,5.7275,0;3.3696,4.0618,0;1.1585,2.6934,0;2.5788,5.3417,0;.3658,3.9722,0;3.9064,1.258,0;-.1701,-.4702,0;-.4925,.0864,0;3.5801,-3.1421,0;3.0443,-3.5319,0;2.1616,-3.5557,0;1.6053,-3.1966,0;3.5555,-.5929,0;3.8945,-1.139,0;1.1734,-1.2255,0;1.4778,-.659,0;3.9258,-2.1497,0;1.2065,-2.2351,0;6.8102,2.903,0;5.9293,3.3763,0;6.6064,3.5801,0;4.9827,1.6145,0;5.8636,1.1412,0;5.1866,.9374,0;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;3.9021,2.631,0;4.4284,1.7806,0;3.578,1.2544,0;6.3369,2.0221,0;.8679,2.0135,0;5.0003,3.2318,0;

Duplicates CHEMBL5187172_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187172_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187172_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187172_p0.sdf

Formula	C₂₅H₃₂ClN₇O₂
MW	498.03
InChIKey	ZXAFEJJOSZHVME-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.0765
PSA	93.7
MR	149.794
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.28601
PM7_Total_Energy_ev	-5663.28327
PM7_Electronic_Energy_ev	-55889.27298
PM7_Dipole_Debye	8.5856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	485.41
PM7_COSMO_Volue_cubic_ang	594.28
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.8803215007579586
OPENEYE_Name	(5~{S})-4-[(1~{R},5~{S})-3-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-methyl-6,8-dihydropteridin-7-one
SMILES	c1cc(ccc1C(C(=O)N2CC3CCC(C2)N3c4c5c(ncn4)NC(=O)CN5C)CNC(C)C)Cl
Canonical_SMILES	CC(NC[C@@H](C(=O)N1C[C@@H]2CC[C@H](C1)N2c1ncnc2c1N(C)CC(=O)N2)c1ccc(cc1)Cl)C
InChI	1/C25H32ClN7O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)32-11-18-8-9-19(12-32)33(18)24-22-23(28-14-29-24)30-21(34)13-31(22)3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34)/f/h30H
InChI_3D	1S/C25H32ClN7O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)32-11-18-8-9-19(12-32)33(18)24-22-23(28-14-29-24)30-21(34)13-31(22)3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34)/t18-,19+,20-/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,14,15,23,16,17,13,5,25,6,8,18,19,24,11,7,9,10,12,35,32,26,27,28,29,31,30,33,34/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;s11;;s14;;;s14s16;s15s17;;;;;s6s12s23;s20s21;d5s9;s5d10;s9s11;s7s13s22;s10s18s19;s12s16s17;s23s25;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s32;/rC:2.8698,4.0472,0;1.3945,3.1342,0;2.3409,4.9019,0;.8655,3.9889,0;3.4735,1.0079,0;2.394,3.1676,0;1.7371,0,0;1.336,4.8772,0;1.7358,1.0057,0;2.6038,-.4989,0;0,1.0057,0;2.4646,1.1533,0;;3.0919,-3.0342,0;2.0867,-3.0613,0;3.3996,-1.0679,0;1.6629,-1.1235,0;3.4318,-2.073,0;1.695,-2.1286,0;6.3698,3.1396,0;5.4232,1.3778,0;.8673,-2.2478,0;4.1652,2.2058,0;3.3149,1.6795,0;5.8965,2.2587,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;2.6037,-1.4989,0;2.5181,-.5959,0;5.0156,2.732,0;-.8675,1.5032,0;1.5837,1.6266,0;.8098,5.7275,0;3.3696,4.0618,0;1.1585,2.6934,0;2.5788,5.3417,0;.3658,3.9722,0;3.9064,1.258,0;-.1701,-.4702,0;-.4925,.0864,0;3.5801,-3.1421,0;3.0443,-3.5319,0;2.1616,-3.5557,0;1.6053,-3.1966,0;3.5555,-.5929,0;3.8945,-1.139,0;1.1734,-1.2255,0;1.4778,-.659,0;3.9258,-2.1497,0;1.2065,-2.2351,0;6.8102,2.903,0;5.9293,3.3763,0;6.6064,3.5801,0;4.9827,1.6145,0;5.8636,1.1412,0;5.1866,.9374,0;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;3.9021,2.631,0;4.4284,1.7806,0;3.578,1.2544,0;6.3369,2.0221,0;.8679,2.0135,0;5.0003,3.2318,0;
Duplicates	CHEMBL5187172_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187172_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187172_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187172_p0.sdf