CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189707_p7 (2531814)

Formula C₂₅H₃₂ClN₆O₃

MW 500.02

InChIKey RFIULMNQQUABKQ-JWHOGQEVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

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 1

XLogP3 0

XLogP 2.8

logP 2.8292

PSA 104.27

MR 145.157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.04944

PM7_Total_Energy_ev -5766.63126

PM7_Electronic_Energy_ev -56371.97896

PM7_Dipole_Debye 22.28399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.475

PM7_LUMO_Energy_ev -3.655

PM7_COSMO_Area_square_ang 474.48

PM7_COSMO_Volue_cubic_ang 591.79

PM7_Electron_Affinity_ev 3.655

PM7_Ionization_Energy_ev 11.475

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -7.565

PM7_Electronigativity_ev 7.565

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 7.318315217391304

OPENEYE_Name [(2~{S})-2-(4-chlorophenyl)-3-[(1~{R},5~{S})-3-[(4~{S})-4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-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)OC5C)C[NH2+]C(C)C)Cl

Canonical_SMILES O=C1O[C@@H](C)c2c(N1)ncnc2N1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)C

InChI 1/C25H31ClN6O3/c1-14(2)27-10-20(16-4-6-17(26)7-5-16)24(33)32-18-8-9-19(32)12-31(11-18)23-21-15(3)35-25(34)30-22(21)28-13-29-23/h4-7,13-15,18-20,27H,8-12H2,1-3H3,(H,28,29,30,34)/p+1/fC25H32ClN6O3/h27,30H/q+1

InChI_3D 1S/C25H31ClN6O3/c1-14(2)27-10-20(16-4-6-17(26)7-5-16)24(33)32-18-8-9-19(32)12-31(11-18)23-21-15(3)35-25(34)30-22(21)28-13-29-23/h4-7,13-15,18-20,27H,8-12H2,1-3H3,(H,28,29,30,34)/p+1/t15-,18-,19+,20+/m0/s1

AuxInfo 1/1/N:21,22,20,1,2,3,4,13,14,23,15,16,5,25,17,7,8,18,19,24,6,9,10,12,11,35,31,26,27,28,29,30,33,32,34/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;;s13;;;s6;s13s15;s14s16;s17;;;;s7s12s23;s21s22;d5s9;s5d10;s9s11;s10s15s16;s12s18s19;s23s25;d11;d12;s11s17;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s31;s31;/rC:-1.9303,4.2648,0;-.4021,5.0863,0;-2.4063,5.1502,0;-.8781,5.9717,0;;1.7374,1.0057,0;-.9306,4.2374,0;-1.8826,6.0081,0;1.736,-.0012,0;.868,1.5138,0;3.4761,-.0036,0;.7788,3.1695,0;.3675,5.7183,0;1.3731,5.7151,0;.0005,3.7623,0;1.7381,3.7653,0;2.6052,1.5109,0;-.0012,4.7679,0;1.7364,4.7709,0;3.2488,2.2763,0;-3.2179,2.1563,0;-2.2709,.3947,0;-.9828,2.2225,0;-.102,2.696,0;-2.7444,1.2755,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8674,3.2638,0;.8091,4.169,0;-1.8636,1.749,0;4.3408,-.5059,0;1.6292,2.6434,0;3.4774,1.0034,0;-2.3561,6.8889,0;-2.1927,3.8392,0;.0976,5.0704,0;-2.9061,5.1639,0;-.6138,6.3961,0;-.4327,-.2506,0;-.1172,5.841,0;.4301,6.2144,0;1.3131,6.2115,0;1.8583,5.8358,0;-.1697,3.2921,0;-.492,3.8483,0;2.2304,3.8525,0;1.9091,3.2955,0;2.2833,1.8935,0;-.4928,4.8595,0;2.2279,4.8627,0;3.6315,1.9545,0;2.8661,2.5981,0;3.5706,2.659,0;-2.7775,2.393,0;-3.6583,1.9195,0;-3.4547,2.5967,0;-1.8305,.6314,0;-2.7113,.1579,0;-2.0342,-.0457,0;-.7461,1.7821,0;-1.2196,2.6629,0;.1347,2.2556,0;-3.1848,1.0387,0;2.6012,-1.0032,0;-1.6269,1.3086,0;-2.1004,2.1894,0;

Duplicates CHEMBL5189707_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189707_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189707_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189707_p7.sdf

Formula	C₂₅H₃₂ClN₆O₃
MW	500.02
InChIKey	RFIULMNQQUABKQ-JWHOGQEVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
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	1
XLogP3	0
XLogP	2.8
logP	2.8292
PSA	104.27
MR	145.157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.04944
PM7_Total_Energy_ev	-5766.63126
PM7_Electronic_Energy_ev	-56371.97896
PM7_Dipole_Debye	22.28399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.475
PM7_LUMO_Energy_ev	-3.655
PM7_COSMO_Area_square_ang	474.48
PM7_COSMO_Volue_cubic_ang	591.79
PM7_Electron_Affinity_ev	3.655
PM7_Ionization_Energy_ev	11.475
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-7.565
PM7_Electronigativity_ev	7.565
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	7.318315217391304
OPENEYE_Name	[(2~{S})-2-(4-chlorophenyl)-3-[(1~{R},5~{S})-3-[(4~{S})-4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-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)OC5C)C[NH2+]C(C)C)Cl
Canonical_SMILES	O=C1O[C@@H](C)c2c(N1)ncnc2N1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)C
InChI	1/C25H31ClN6O3/c1-14(2)27-10-20(16-4-6-17(26)7-5-16)24(33)32-18-8-9-19(32)12-31(11-18)23-21-15(3)35-25(34)30-22(21)28-13-29-23/h4-7,13-15,18-20,27H,8-12H2,1-3H3,(H,28,29,30,34)/p+1/fC25H32ClN6O3/h27,30H/q+1
InChI_3D	1S/C25H31ClN6O3/c1-14(2)27-10-20(16-4-6-17(26)7-5-16)24(33)32-18-8-9-19(32)12-31(11-18)23-21-15(3)35-25(34)30-22(21)28-13-29-23/h4-7,13-15,18-20,27H,8-12H2,1-3H3,(H,28,29,30,34)/p+1/t15-,18-,19+,20+/m0/s1
AuxInfo	1/1/N:21,22,20,1,2,3,4,13,14,23,15,16,5,25,17,7,8,18,19,24,6,9,10,12,11,35,31,26,27,28,29,30,33,32,34/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;;s13;;;s6;s13s15;s14s16;s17;;;;s7s12s23;s21s22;d5s9;s5d10;s9s11;s10s15s16;s12s18s19;s23s25;d11;d12;s11s17;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s31;s31;/rC:-1.9303,4.2648,0;-.4021,5.0863,0;-2.4063,5.1502,0;-.8781,5.9717,0;;1.7374,1.0057,0;-.9306,4.2374,0;-1.8826,6.0081,0;1.736,-.0012,0;.868,1.5138,0;3.4761,-.0036,0;.7788,3.1695,0;.3675,5.7183,0;1.3731,5.7151,0;.0005,3.7623,0;1.7381,3.7653,0;2.6052,1.5109,0;-.0012,4.7679,0;1.7364,4.7709,0;3.2488,2.2763,0;-3.2179,2.1563,0;-2.2709,.3947,0;-.9828,2.2225,0;-.102,2.696,0;-2.7444,1.2755,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8674,3.2638,0;.8091,4.169,0;-1.8636,1.749,0;4.3408,-.5059,0;1.6292,2.6434,0;3.4774,1.0034,0;-2.3561,6.8889,0;-2.1927,3.8392,0;.0976,5.0704,0;-2.9061,5.1639,0;-.6138,6.3961,0;-.4327,-.2506,0;-.1172,5.841,0;.4301,6.2144,0;1.3131,6.2115,0;1.8583,5.8358,0;-.1697,3.2921,0;-.492,3.8483,0;2.2304,3.8525,0;1.9091,3.2955,0;2.2833,1.8935,0;-.4928,4.8595,0;2.2279,4.8627,0;3.6315,1.9545,0;2.8661,2.5981,0;3.5706,2.659,0;-2.7775,2.393,0;-3.6583,1.9195,0;-3.4547,2.5967,0;-1.8305,.6314,0;-2.7113,.1579,0;-2.0342,-.0457,0;-.7461,1.7821,0;-1.2196,2.6629,0;.1347,2.2556,0;-3.1848,1.0387,0;2.6012,-1.0032,0;-1.6269,1.3086,0;-2.1004,2.1894,0;
Duplicates	CHEMBL5189707_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189707_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189707_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189707_p7.sdf