CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197319_p0_t1 (2540186)

Formula C₂₃H₃₄N₅O₇

MW 492.55

InChIKey MZOLIRUJMQEVFZ-ZGIJYUMXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.36

logP -0.2379

PSA 201.39

MR 131.072

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.3007

PM7_Total_Energy_ev -6273.52056

PM7_Electronic_Energy_ev -56462.24871

PM7_Dipole_Debye 22.07799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.371

PM7_LUMO_Energy_ev -3.121

PM7_COSMO_Area_square_ang 495.09

PM7_COSMO_Volue_cubic_ang 583.37

PM7_Electron_Affinity_ev 3.121

PM7_Ionization_Energy_ev 10.371

PM7_Energy_Gap_ev 7.25

PM7_Global_Hardness_ev 3.625

PM7_Global_Softness_ev 0.27586206896551724

PM7_Chemical_Potential_ev -6.746

PM7_Electronigativity_ev 6.746

PM7_Back_Donation_Energy_ev -0.90625

PM7_Electrophilicity_ev 6.277036689655173

OPENEYE_Name 6-(2-nitro-4-pyrimidin-2-yl-anilino)hexyl-[(1~{S},2~{S},3~{R},4~{S},5~{S})-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]ammonium

SMILES c1cc(c(cc1c2ncccn2)N(=O)=O)NCCCCCC[NH2+]C3CC(C(C(C3O)O)O)(CO)O

Canonical_SMILES OC[C@@]1(O)C[C@H]([NH2+]CCCCCCNc2ccc(cc2N(=O)=O)c2ncccn2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H33N5O7/c29-14-23(33)13-17(19(30)20(31)21(23)32)25-9-4-2-1-3-8-24-16-7-6-15(12-18(16)28(34)35)22-26-10-5-11-27-22/h5-7,10-12,17,19-21,24-25,29-33H,1-4,8-9,13-14H2/p+1/fC23H34N5O7/h25H/q+1

InChI_3D 1S/C23H33N5O7/c29-14-23(33)13-17(19(30)20(31)21(23)32)25-9-4-2-1-3-8-24-16-7-6-15(12-18(16)28(34)35)22-26-10-5-11-27-22/h5-7,10-12,17,19-21,24-25,29-33H,1-4,8-9,13-14H2/p+1/t17-,19-,20+,21-,23-/m0/s1

AuxInfo 1/1/N:18,19,20,21,3,1,2,22,23,5,6,4,11,17,7,8,12,9,13,14,15,10,16,26,28,24,25,27,35,31,32,33,34,29,30/E:(10,11)(26,27)(34,35)/F:m/E:m/CRV:28.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;s7;;s11;s12;s13;s14;s11s15;s16;;s18;s18;s19;s20;s21;s5d10;d6s10;s8s22;s9;s12s23;d27;d27;s13;s14;s15;s16;s17;s1;s2;s3;s4;s5;s6;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s28;s31;s32;s33;s34;s35;/rC:2.6066,2.5026,0;3.4719,3.0039,0;;3.4721,.9987,0;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;4.3417,2.5,0;4.3462,1.4949,0;1.7348,1.0051,0;4.8504,12.6961,0;5.1938,11.7513,0;6.179,11.5801,0;6.8244,12.3441,0;6.481,13.2888,0;5.4922,13.4696,0;3.9754,14.3422,0;5.2025,6.0014,0;5.201,7.0014,0;5.204,5.0014,0;5.1994,8.0014,0;5.2055,4.0014,0;5.1979,9.0013,0;.8674,1.5126,0;1.7348,0,0;5.207,3.0014,0;5.2115,.9937,0;5.1964,10.0013,0;6.0783,1.4924,0;5.2101,-.0063,0;7.6934,10.703,0;8.3412,13.217,0;6.4886,15.0388,0;5.8365,14.4085,0;3.1086,14.8409,0;2.174,2.7532,0;3.4719,3.5039,0;-.4327,-.2506,0;3.4699,.4987,0;-.4337,1.2538,0;.8674,-.9976,0;4.4178,12.4454,0;4.5276,13.078,0;4.7014,11.6643,0;6.0083,11.1102,0;7.1449,11.9603,0;6.9736,13.3744,0;3.726,13.9088,0;4.2247,14.7756,0;5.7025,6.0021,0;4.7025,6.0006,0;4.701,7.0006,0;5.701,7.0021,0;5.704,5.0021,0;4.704,5.0006,0;4.6994,8.0006,0;5.6994,8.0021,0;5.7055,4.0021,0;4.7055,4.0006,0;4.6979,9.0006,0;5.6979,9.0021,0;5.6404,2.752,0;5.6964,10.0021,0;4.6964,10.0006,0;7.6927,10.203,0;8.7738,12.9664,0;6.9227,15.2869,0;5.516,14.7922,0;2.6759,14.5902,0;

Duplicates CHEMBL5197319_p0_t1;CHEMBL5197319_p7_t0;CHEMBL5197319_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197319_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197319_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197319_p0_t1.sdf

Formula	C₂₃H₃₄N₅O₇
MW	492.55
InChIKey	MZOLIRUJMQEVFZ-ZGIJYUMXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.36
logP	-0.2379
PSA	201.39
MR	131.072
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.3007
PM7_Total_Energy_ev	-6273.52056
PM7_Electronic_Energy_ev	-56462.24871
PM7_Dipole_Debye	22.07799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.371
PM7_LUMO_Energy_ev	-3.121
PM7_COSMO_Area_square_ang	495.09
PM7_COSMO_Volue_cubic_ang	583.37
PM7_Electron_Affinity_ev	3.121
PM7_Ionization_Energy_ev	10.371
PM7_Energy_Gap_ev	7.25
PM7_Global_Hardness_ev	3.625
PM7_Global_Softness_ev	0.27586206896551724
PM7_Chemical_Potential_ev	-6.746
PM7_Electronigativity_ev	6.746
PM7_Back_Donation_Energy_ev	-0.90625
PM7_Electrophilicity_ev	6.277036689655173
OPENEYE_Name	6-(2-nitro-4-pyrimidin-2-yl-anilino)hexyl-[(1~{S},2~{S},3~{R},4~{S},5~{S})-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]ammonium
SMILES	c1cc(c(cc1c2ncccn2)N(=O)=O)NCCCCCC[NH2+]C3CC(C(C(C3O)O)O)(CO)O
Canonical_SMILES	OC[C@@]1(O)C[C@H]([NH2+]CCCCCCNc2ccc(cc2N(=O)=O)c2ncccn2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H33N5O7/c29-14-23(33)13-17(19(30)20(31)21(23)32)25-9-4-2-1-3-8-24-16-7-6-15(12-18(16)28(34)35)22-26-10-5-11-27-22/h5-7,10-12,17,19-21,24-25,29-33H,1-4,8-9,13-14H2/p+1/fC23H34N5O7/h25H/q+1
InChI_3D	1S/C23H33N5O7/c29-14-23(33)13-17(19(30)20(31)21(23)32)25-9-4-2-1-3-8-24-16-7-6-15(12-18(16)28(34)35)22-26-10-5-11-27-22/h5-7,10-12,17,19-21,24-25,29-33H,1-4,8-9,13-14H2/p+1/t17-,19-,20+,21-,23-/m0/s1
AuxInfo	1/1/N:18,19,20,21,3,1,2,22,23,5,6,4,11,17,7,8,12,9,13,14,15,10,16,26,28,24,25,27,35,31,32,33,34,29,30/E:(10,11)(26,27)(34,35)/F:m/E:m/CRV:28.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;s7;;s11;s12;s13;s14;s11s15;s16;;s18;s18;s19;s20;s21;s5d10;d6s10;s8s22;s9;s12s23;d27;d27;s13;s14;s15;s16;s17;s1;s2;s3;s4;s5;s6;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s28;s31;s32;s33;s34;s35;/rC:2.6066,2.5026,0;3.4719,3.0039,0;;3.4721,.9987,0;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;4.3417,2.5,0;4.3462,1.4949,0;1.7348,1.0051,0;4.8504,12.6961,0;5.1938,11.7513,0;6.179,11.5801,0;6.8244,12.3441,0;6.481,13.2888,0;5.4922,13.4696,0;3.9754,14.3422,0;5.2025,6.0014,0;5.201,7.0014,0;5.204,5.0014,0;5.1994,8.0014,0;5.2055,4.0014,0;5.1979,9.0013,0;.8674,1.5126,0;1.7348,0,0;5.207,3.0014,0;5.2115,.9937,0;5.1964,10.0013,0;6.0783,1.4924,0;5.2101,-.0063,0;7.6934,10.703,0;8.3412,13.217,0;6.4886,15.0388,0;5.8365,14.4085,0;3.1086,14.8409,0;2.174,2.7532,0;3.4719,3.5039,0;-.4327,-.2506,0;3.4699,.4987,0;-.4337,1.2538,0;.8674,-.9976,0;4.4178,12.4454,0;4.5276,13.078,0;4.7014,11.6643,0;6.0083,11.1102,0;7.1449,11.9603,0;6.9736,13.3744,0;3.726,13.9088,0;4.2247,14.7756,0;5.7025,6.0021,0;4.7025,6.0006,0;4.701,7.0006,0;5.701,7.0021,0;5.704,5.0021,0;4.704,5.0006,0;4.6994,8.0006,0;5.6994,8.0021,0;5.7055,4.0021,0;4.7055,4.0006,0;4.6979,9.0006,0;5.6979,9.0021,0;5.6404,2.752,0;5.6964,10.0021,0;4.6964,10.0006,0;7.6927,10.203,0;8.7738,12.9664,0;6.9227,15.2869,0;5.516,14.7922,0;2.6759,14.5902,0;
Duplicates	CHEMBL5197319_p0_t1;CHEMBL5197319_p7_t0;CHEMBL5197319_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197319_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197319_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197319_p0_t1.sdf