CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186609_p0_t1 (2528465)

Formula C₂₀H₃₂N₇O₇

MW 482.52

InChIKey AEVYKERIFGNKMO-KQGIQUEXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 14

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.57

logP -1.7192

PSA 219.21

MR 122.758

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.41978

PM7_Total_Energy_ev -6248.67303

PM7_Electronic_Energy_ev -54965.32939

PM7_Dipole_Debye 29.93541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.754

PM7_LUMO_Energy_ev -3.259

PM7_COSMO_Area_square_ang 478.3

PM7_COSMO_Volue_cubic_ang 561.67

PM7_Electron_Affinity_ev 3.259

PM7_Ionization_Energy_ev 10.754

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -7.0065

PM7_Electronigativity_ev 7.0065

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 6.549838859239493

OPENEYE_Name 6-[2-nitro-4-(tetrazol-1-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(cc1n2cnnn2)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)n2cnnn2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H31N7O7/c28-11-20(32)10-15(17(29)18(30)19(20)31)22-8-4-2-1-3-7-21-14-6-5-13(9-16(14)27(33)34)26-12-23-24-25-26/h5-6,9,12,15,17-19,21-22,28-32H,1-4,7-8,10-11H2/p+1/fC20H32N7O7/h22H/q+1

InChI_3D 1S/C20H31N7O7/c28-11-20(32)10-15(17(29)18(30)19(20)31)22-8-4-2-1-3-7-21-14-6-5-13(9-16(14)27(33)34)26-12-23-24-25-26/h5-6,9,12,15,17-19,21-22,28-32H,1-4,7-8,10-11H2/p+1/t15-,17-,18+,19-,20-/m0/s1

AuxInfo 1/1/N:15,16,17,18,1,2,19,20,3,8,14,4,5,6,9,7,10,11,12,13,25,27,21,22,23,24,26,34,30,31,32,33,28,29/E:(33,34)/F:m/E:m/CRV:27.5/rA:66cCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;s8;s9;s10;s11;s8s12;s13;;s15;s15;s16;s17;s18;d4;s21;d22;s4s5s23;s6s19;s7;s9s20;d26;d26;s10;s11;s12;s13;s14;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s27;s27;s30;s31;s32;s33;s34;/rC:-.0603,2.0908,0;-.0662,3.0909,0;1.6748,2.0961,0;;.8058,1.5909,0;.8028,3.5961,0;1.6777,3.1012,0;-7.7973,9.0966,0;-6.8066,8.926,0;-6.1691,9.6965,0;-6.5122,10.6359,0;-7.5028,10.8065,0;-8.1504,10.0377,0;-9.6607,9.1537,0;-1.81,6.0806,0;-2.679,6.5755,0;-.9411,5.5857,0;-3.548,7.0703,0;-.0721,5.0909,0;-4.417,7.5652,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;.7969,4.596,0;2.5423,3.6038,0;-5.2859,8.06,0;2.5393,4.6038,0;3.4098,3.1064,0;-4.6562,10.5761,0;-6.5175,12.3858,0;-9.0184,11.6814,0;-8.7947,10.8024,0;-10.5237,8.6485,0;-.4926,1.8396,0;-.5003,3.3389,0;2.1078,1.8461,0;-.4756,.1543,0;-7.7943,8.5966,0;-8.289,9.0059,0;-6.9753,8.4553,0;-5.8458,9.3151,0;-6.02,10.7237,0;-7.3327,11.2766,0;-9.4081,8.7222,0;-9.9132,9.5852,0;-1.5626,6.5151,0;-2.0575,5.6461,0;-2.9264,6.141,0;-2.4316,7.0099,0;-.6936,6.0202,0;-1.1885,5.1513,0;-3.7954,6.6358,0;-3.3006,7.5048,0;.1753,5.5254,0;-.3195,4.6564,0;-4.6644,7.1307,0;-4.1695,7.9997,0;1.2284,4.8486,0;-5.0385,8.4945,0;-5.5334,7.6255,0;-4.2225,10.3274,0;-6.0852,12.6372,0;-9.0184,12.1814,0;-9.2869,10.7146,0;-10.5207,8.1485,0;

Duplicates CHEMBL5186609_p0_t1;CHEMBL5186609_p7_t0;CHEMBL5186609_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186609_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186609_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186609_p0_t1.sdf

Formula	C₂₀H₃₂N₇O₇
MW	482.52
InChIKey	AEVYKERIFGNKMO-KQGIQUEXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	14
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.57
logP	-1.7192
PSA	219.21
MR	122.758
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.41978
PM7_Total_Energy_ev	-6248.67303
PM7_Electronic_Energy_ev	-54965.32939
PM7_Dipole_Debye	29.93541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.754
PM7_LUMO_Energy_ev	-3.259
PM7_COSMO_Area_square_ang	478.3
PM7_COSMO_Volue_cubic_ang	561.67
PM7_Electron_Affinity_ev	3.259
PM7_Ionization_Energy_ev	10.754
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-7.0065
PM7_Electronigativity_ev	7.0065
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	6.549838859239493
OPENEYE_Name	6-[2-nitro-4-(tetrazol-1-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(cc1n2cnnn2)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)n2cnnn2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H31N7O7/c28-11-20(32)10-15(17(29)18(30)19(20)31)22-8-4-2-1-3-7-21-14-6-5-13(9-16(14)27(33)34)26-12-23-24-25-26/h5-6,9,12,15,17-19,21-22,28-32H,1-4,7-8,10-11H2/p+1/fC20H32N7O7/h22H/q+1
InChI_3D	1S/C20H31N7O7/c28-11-20(32)10-15(17(29)18(30)19(20)31)22-8-4-2-1-3-7-21-14-6-5-13(9-16(14)27(33)34)26-12-23-24-25-26/h5-6,9,12,15,17-19,21-22,28-32H,1-4,7-8,10-11H2/p+1/t15-,17-,18+,19-,20-/m0/s1
AuxInfo	1/1/N:15,16,17,18,1,2,19,20,3,8,14,4,5,6,9,7,10,11,12,13,25,27,21,22,23,24,26,34,30,31,32,33,28,29/E:(33,34)/F:m/E:m/CRV:27.5/rA:66cCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;s8;s9;s10;s11;s8s12;s13;;s15;s15;s16;s17;s18;d4;s21;d22;s4s5s23;s6s19;s7;s9s20;d26;d26;s10;s11;s12;s13;s14;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s27;s27;s30;s31;s32;s33;s34;/rC:-.0603,2.0908,0;-.0662,3.0909,0;1.6748,2.0961,0;;.8058,1.5909,0;.8028,3.5961,0;1.6777,3.1012,0;-7.7973,9.0966,0;-6.8066,8.926,0;-6.1691,9.6965,0;-6.5122,10.6359,0;-7.5028,10.8065,0;-8.1504,10.0377,0;-9.6607,9.1537,0;-1.81,6.0806,0;-2.679,6.5755,0;-.9411,5.5857,0;-3.548,7.0703,0;-.0721,5.0909,0;-4.417,7.5652,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;.7969,4.596,0;2.5423,3.6038,0;-5.2859,8.06,0;2.5393,4.6038,0;3.4098,3.1064,0;-4.6562,10.5761,0;-6.5175,12.3858,0;-9.0184,11.6814,0;-8.7947,10.8024,0;-10.5237,8.6485,0;-.4926,1.8396,0;-.5003,3.3389,0;2.1078,1.8461,0;-.4756,.1543,0;-7.7943,8.5966,0;-8.289,9.0059,0;-6.9753,8.4553,0;-5.8458,9.3151,0;-6.02,10.7237,0;-7.3327,11.2766,0;-9.4081,8.7222,0;-9.9132,9.5852,0;-1.5626,6.5151,0;-2.0575,5.6461,0;-2.9264,6.141,0;-2.4316,7.0099,0;-.6936,6.0202,0;-1.1885,5.1513,0;-3.7954,6.6358,0;-3.3006,7.5048,0;.1753,5.5254,0;-.3195,4.6564,0;-4.6644,7.1307,0;-4.1695,7.9997,0;1.2284,4.8486,0;-5.0385,8.4945,0;-5.5334,7.6255,0;-4.2225,10.3274,0;-6.0852,12.6372,0;-9.0184,12.1814,0;-9.2869,10.7146,0;-10.5207,8.1485,0;
Duplicates	CHEMBL5186609_p0_t1;CHEMBL5186609_p7_t0;CHEMBL5186609_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186609_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186609_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186609_p0_t1.sdf