CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190230_m2_p7 (2532412)

Formula C₂₅H₃₃ClN₇O₂

MW 499.03

InChIKey XXRGZDXOOCOHFK-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 121.12365

PM7_Total_Energy_ev -5670.84027

PM7_Electronic_Energy_ev -56180.41782

PM7_Dipole_Debye 20.79988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.301

PM7_LUMO_Energy_ev -3.613

PM7_COSMO_Area_square_ang 479.23

PM7_COSMO_Volue_cubic_ang 595

PM7_Electron_Affinity_ev 3.613

PM7_Ionization_Energy_ev 10.301

PM7_Energy_Gap_ev 6.688

PM7_Global_Hardness_ev 3.344

PM7_Global_Softness_ev 0.29904306220095694

PM7_Chemical_Potential_ev -6.957

PM7_Electronigativity_ev 6.957

PM7_Back_Donation_Energy_ev -0.836

PM7_Electrophilicity_ev 7.236819527511962

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

SMILES c1cc(ccc1C(C(=O)N2C3CCC2CN(C3)c4c5c(ncn4)NC(=O)CN5C)C[NH2+]C(C)C)Cl

Canonical_SMILES O=C1CN(C)c2c(N1)ncnc2N1C[C@@H]2CC[C@H](C1)N2C(=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)33-18-8-9-19(33)12-32(11-18)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)33-18-8-9-19(33)12-32(11-18)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:20,21,22,1,2,3,4,14,15,23,16,17,13,5,25,6,8,18,19,24,11,7,9,10,12,35,32,26,27,28,29,30,31,33,34/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;s10s16s17;s12s18s19;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:5.4008,-3.2512,0;3.8722,-4.072,0;5.8764,-4.1368,0;4.3478,-4.9576,0;3.4735,1.0079,0;4.4012,-3.2233,0;1.7371,0,0;5.3523,-4.9945,0;1.7358,1.0057,0;2.6038,-.4989,0;0,1.0057,0;2.6923,-2.1546,0;;3.1023,-4.7037,0;2.0967,-4.6999,0;3.4702,-2.7478,0;1.7326,-2.75,0;3.4715,-3.7534,0;1.7339,-3.7556,0;6.6894,-1.1433,0;5.7432,.6187,0;.8676,-1.4978,0;4.4543,-1.2084,0;3.5733,-1.6815,0;6.2163,-.2623,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;2.6036,-2.2489,0;2.6614,-3.1541,0;5.3353,-.7354,0;-.8675,1.5032,0;1.842,-1.6282,0;5.8253,-5.8755,0;5.6634,-2.8257,0;3.3725,-4.0559,0;6.3762,-4.1507,0;4.0833,-5.3819,0;3.9064,1.258,0;-.1701,-.4702,0;-.4925,.0864,0;3.587,-4.8265,0;3.0395,-5.1997,0;2.1565,-5.1964,0;1.6114,-4.8204,0;3.6406,-2.2777,0;3.9627,-2.834,0;1.2403,-2.837,0;1.5619,-2.2801,0;3.963,-3.8452,0;1.2424,-3.8471,0;7.1299,-.9067,0;6.2489,-1.3798,0;6.9259,-1.5838,0;5.3027,.3822,0;6.1838,.8553,0;5.5067,1.0593,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;4.6908,-1.6489,0;4.2177,-.7679,0;3.3367,-1.241,0;6.6568,-.0257,0;.8679,2.0135,0;5.0988,-.2948,0;5.5718,-1.1759,0;

Duplicates CHEMBL5190230_m2_p7;CHEMBL5222106_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190230_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190230_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190230_m2_p7.sdf

Formula	C₂₅H₃₃ClN₇O₂
MW	499.03
InChIKey	XXRGZDXOOCOHFK-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	121.12365
PM7_Total_Energy_ev	-5670.84027
PM7_Electronic_Energy_ev	-56180.41782
PM7_Dipole_Debye	20.79988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.301
PM7_LUMO_Energy_ev	-3.613
PM7_COSMO_Area_square_ang	479.23
PM7_COSMO_Volue_cubic_ang	595
PM7_Electron_Affinity_ev	3.613
PM7_Ionization_Energy_ev	10.301
PM7_Energy_Gap_ev	6.688
PM7_Global_Hardness_ev	3.344
PM7_Global_Softness_ev	0.29904306220095694
PM7_Chemical_Potential_ev	-6.957
PM7_Electronigativity_ev	6.957
PM7_Back_Donation_Energy_ev	-0.836
PM7_Electrophilicity_ev	7.236819527511962
OPENEYE_Name	[(2~{S})-2-(4-chlorophenyl)-3-[(1~{S},5~{R})-3-[(5~{S})-5-methyl-7-oxo-6,8-dihydropteridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1C(C(=O)N2C3CCC2CN(C3)c4c5c(ncn4)NC(=O)CN5C)C[NH2+]C(C)C)Cl
Canonical_SMILES	O=C1CN(C)c2c(N1)ncnc2N1C[C@@H]2CC[C@H](C1)N2C(=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)33-18-8-9-19(33)12-32(11-18)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)33-18-8-9-19(33)12-32(11-18)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:20,21,22,1,2,3,4,14,15,23,16,17,13,5,25,6,8,18,19,24,11,7,9,10,12,35,32,26,27,28,29,30,31,33,34/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;s10s16s17;s12s18s19;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:5.4008,-3.2512,0;3.8722,-4.072,0;5.8764,-4.1368,0;4.3478,-4.9576,0;3.4735,1.0079,0;4.4012,-3.2233,0;1.7371,0,0;5.3523,-4.9945,0;1.7358,1.0057,0;2.6038,-.4989,0;0,1.0057,0;2.6923,-2.1546,0;;3.1023,-4.7037,0;2.0967,-4.6999,0;3.4702,-2.7478,0;1.7326,-2.75,0;3.4715,-3.7534,0;1.7339,-3.7556,0;6.6894,-1.1433,0;5.7432,.6187,0;.8676,-1.4978,0;4.4543,-1.2084,0;3.5733,-1.6815,0;6.2163,-.2623,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;2.6036,-2.2489,0;2.6614,-3.1541,0;5.3353,-.7354,0;-.8675,1.5032,0;1.842,-1.6282,0;5.8253,-5.8755,0;5.6634,-2.8257,0;3.3725,-4.0559,0;6.3762,-4.1507,0;4.0833,-5.3819,0;3.9064,1.258,0;-.1701,-.4702,0;-.4925,.0864,0;3.587,-4.8265,0;3.0395,-5.1997,0;2.1565,-5.1964,0;1.6114,-4.8204,0;3.6406,-2.2777,0;3.9627,-2.834,0;1.2403,-2.837,0;1.5619,-2.2801,0;3.963,-3.8452,0;1.2424,-3.8471,0;7.1299,-.9067,0;6.2489,-1.3798,0;6.9259,-1.5838,0;5.3027,.3822,0;6.1838,.8553,0;5.5067,1.0593,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;4.6908,-1.6489,0;4.2177,-.7679,0;3.3367,-1.241,0;6.6568,-.0257,0;.8679,2.0135,0;5.0988,-.2948,0;5.5718,-1.1759,0;
Duplicates	CHEMBL5190230_m2_p7;CHEMBL5222106_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190230_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190230_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190230_m2_p7.sdf