CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187172_p7 (2529069)

Formula C₂₅H₃₃ClN₇O₂

MW 499.03

InChIKey ZXAFEJJOSZHVME-VAOWMOKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.6594

PSA 98.28

MR 151.052

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.74728

PM7_Total_Energy_ev -5670.91874

PM7_Electronic_Energy_ev -57434.08609

PM7_Dipole_Debye 24.00446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.35

PM7_LUMO_Energy_ev -3.586

PM7_COSMO_Area_square_ang 477.61

PM7_COSMO_Volue_cubic_ang 596.63

PM7_Electron_Affinity_ev 3.586

PM7_Ionization_Energy_ev 10.35

PM7_Energy_Gap_ev 6.764

PM7_Global_Hardness_ev 3.382

PM7_Global_Softness_ev 0.29568302779420463

PM7_Chemical_Potential_ev -6.968

PM7_Electronigativity_ev 6.968

PM7_Back_Donation_Energy_ev -0.8455

PM7_Electrophilicity_ev 7.178152572442341

OPENEYE_Name [(2~{S})-2-(4-chlorophenyl)-3-[(1~{R},5~{S})-8-[(5~{S})-5-methyl-7-oxo-6,8-dihydropteridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-oxo-propyl]-isopropyl-ammonium

SMILES c1cc(ccc1C(C(=O)N2CC3CCC(C2)N3c4c5c(ncn4)NC(=O)CN5C)C[NH2+]C(C)C)Cl

Canonical_SMILES O=C1CN(C)c2c(N1)ncnc2N1[C@@H]2CC[C@H]1CN(C2)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)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)/p+1/fC25H33ClN7O2/h27,30H/q+1

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)/p+1/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:5.6825,1.3746,0;4.7694,2.8499,0;6.5372,1.9036,0;5.6242,3.3789,0;3.4735,1.0079,0;4.8029,1.8505,0;1.7371,0,0;6.5124,2.9084,0;1.7358,1.0057,0;2.6038,-.4989,0;0,1.0057,0;2.4645,.4033,0;;3.0918,-3.7842,0;2.0866,-3.8113,0;3.3995,-1.8179,0;1.6628,-1.8735,0;3.4317,-2.823,0;1.695,-2.8786,0;1.2099,4.3309,0;2.5864,4.0068,0;.8673,-2.2478,0;2.7886,1.7799,0;3.3148,.9295,0;1.7361,3.4806,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;2.6036,-2.2489,0;2.518,-1.3459,0;2.2623,2.6302,0;-.8675,1.5032,0;1.5836,.8766,0;7.3628,3.4347,0;5.697,.8748,0;4.3286,3.0859,0;6.977,1.6656,0;5.6074,3.8786,0;3.9064,1.258,0;-.1701,-.4702,0;-.4925,.0864,0;3.58,-3.8921,0;3.0442,-4.2819,0;2.1615,-4.3057,0;1.6052,-3.9466,0;3.5554,-1.3429,0;3.8945,-1.889,0;1.1733,-1.9755,0;1.4777,-1.409,0;3.9258,-2.8997,0;1.2064,-2.9851,0;1.635,4.594,0;.7847,4.0678,0;.9467,4.7561,0;2.8496,3.5816,0;2.3233,4.432,0;3.0116,4.2699,0;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;2.3634,1.5168,0;3.2137,2.043,0;3.5779,.5044,0;1.3109,3.2174,0;.8679,2.0135,0;1.8372,2.3671,0;2.6875,2.8933,0;

Duplicates CHEMBL5187172_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187172_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187172_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187172_p7.sdf

Formula	C₂₅H₃₃ClN₇O₂
MW	499.03
InChIKey	ZXAFEJJOSZHVME-VAOWMOKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.6594
PSA	98.28
MR	151.052
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.74728
PM7_Total_Energy_ev	-5670.91874
PM7_Electronic_Energy_ev	-57434.08609
PM7_Dipole_Debye	24.00446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.35
PM7_LUMO_Energy_ev	-3.586
PM7_COSMO_Area_square_ang	477.61
PM7_COSMO_Volue_cubic_ang	596.63
PM7_Electron_Affinity_ev	3.586
PM7_Ionization_Energy_ev	10.35
PM7_Energy_Gap_ev	6.764
PM7_Global_Hardness_ev	3.382
PM7_Global_Softness_ev	0.29568302779420463
PM7_Chemical_Potential_ev	-6.968
PM7_Electronigativity_ev	6.968
PM7_Back_Donation_Energy_ev	-0.8455
PM7_Electrophilicity_ev	7.178152572442341
OPENEYE_Name	[(2~{S})-2-(4-chlorophenyl)-3-[(1~{R},5~{S})-8-[(5~{S})-5-methyl-7-oxo-6,8-dihydropteridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-oxo-propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1C(C(=O)N2CC3CCC(C2)N3c4c5c(ncn4)NC(=O)CN5C)C[NH2+]C(C)C)Cl
Canonical_SMILES	O=C1CN(C)c2c(N1)ncnc2N1[C@@H]2CC[C@H]1CN(C2)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)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)/p+1/fC25H33ClN7O2/h27,30H/q+1
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)/p+1/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:5.6825,1.3746,0;4.7694,2.8499,0;6.5372,1.9036,0;5.6242,3.3789,0;3.4735,1.0079,0;4.8029,1.8505,0;1.7371,0,0;6.5124,2.9084,0;1.7358,1.0057,0;2.6038,-.4989,0;0,1.0057,0;2.4645,.4033,0;;3.0918,-3.7842,0;2.0866,-3.8113,0;3.3995,-1.8179,0;1.6628,-1.8735,0;3.4317,-2.823,0;1.695,-2.8786,0;1.2099,4.3309,0;2.5864,4.0068,0;.8673,-2.2478,0;2.7886,1.7799,0;3.3148,.9295,0;1.7361,3.4806,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;2.6036,-2.2489,0;2.518,-1.3459,0;2.2623,2.6302,0;-.8675,1.5032,0;1.5836,.8766,0;7.3628,3.4347,0;5.697,.8748,0;4.3286,3.0859,0;6.977,1.6656,0;5.6074,3.8786,0;3.9064,1.258,0;-.1701,-.4702,0;-.4925,.0864,0;3.58,-3.8921,0;3.0442,-4.2819,0;2.1615,-4.3057,0;1.6052,-3.9466,0;3.5554,-1.3429,0;3.8945,-1.889,0;1.1733,-1.9755,0;1.4777,-1.409,0;3.9258,-2.8997,0;1.2064,-2.9851,0;1.635,4.594,0;.7847,4.0678,0;.9467,4.7561,0;2.8496,3.5816,0;2.3233,4.432,0;3.0116,4.2699,0;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;2.3634,1.5168,0;3.2137,2.043,0;3.5779,.5044,0;1.3109,3.2174,0;.8679,2.0135,0;1.8372,2.3671,0;2.6875,2.8933,0;
Duplicates	CHEMBL5187172_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187172_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187172_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187172_p7.sdf