CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194976_p7 (2537638)

Formula C₂₃H₃₇N₄O₇

MW 481.57

InChIKey RANKAOMWUWJVAD-DJIYZUSNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.59

logP -0.7166

PSA 136.58

MR 126.014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.19647

PM7_Total_Energy_ev -6130.16356

PM7_Electronic_Energy_ev -56359.38848

PM7_Dipole_Debye 28.59738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.062

PM7_LUMO_Energy_ev -4.014

PM7_COSMO_Area_square_ang 486.29

PM7_COSMO_Volue_cubic_ang 584.46

PM7_Electron_Affinity_ev 4.014

PM7_Ionization_Energy_ev 11.062

PM7_Energy_Gap_ev 7.048

PM7_Global_Hardness_ev 3.524

PM7_Global_Softness_ev 0.28376844494892167

PM7_Chemical_Potential_ev -7.538

PM7_Electronigativity_ev 7.538

PM7_Back_Donation_Energy_ev -0.881

PM7_Electrophilicity_ev 8.062066401816118

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-4,5-dihydroxy-2-methyl-6-[(2~{R},3~{S},6~{R})-2-methyl-6-[4-(3-methylbut-2-enoylamino)-2-oxo-pyrimidin-1-yl]tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]-dimethyl-ammonium

SMILES c1cn(c(=O)nc1NC(=O)C=C(C)C)C2CCC(C(O2)C)OC3C(C(C(C(O3)C)[NH+](C)C)O)O

Canonical_SMILES CC(=CC(=O)Nc1ccn(c(=O)n1)[C@H]1CC[C@@H]([C@H](O1)C)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH+](C)C)C

InChI 1/C23H36N4O7/c1-12(2)11-17(28)24-16-9-10-27(23(31)25-16)18-8-7-15(13(3)32-18)34-22-21(30)20(29)19(26(5)6)14(4)33-22/h9-11,13-15,18-22,29-30H,7-8H2,1-6H3,(H,24,25,28,31)/p+1/fC23H37N4O7/h24,26H/q+1

InChI_3D 1S/C23H36N4O7/c1-12(2)11-17(28)24-16-9-10-27(23(31)25-16)18-8-7-15(13(3)32-18)34-22-21(30)20(29)19(26(5)6)14(4)33-22/h9-11,13-15,18-22,29-30H,7-8H2,1-6H3,(H,24,25,28,31)/p+1/t13-,14-,15+,18-,19-,20+,21-,22-/m1/s1

AuxInfo 1/1/N:18,19,21,20,22,23,8,9,1,2,5,6,15,14,11,3,7,16,10,12,13,17,4,26,24,27,25,29,32,33,28,30,31,34/E:(1,2)(5,6)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;;s8;;s8;s10;s12;s10;s11;s9;s13;s6;s6;s14;s15;;;d3s4;s2s4s16;s3s7;s10s22s23;d4;d7;s15s16;s14s17;s12;s13;s11s17;s1;s2;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s32;s33;s27;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.5994,-1.4976,0;3.4655,-1.9976,0;1.7334,-1.9976,0;-.7643,3.8528,0;-.1222,3.0861,0;-1.7199,9.0834,0;-.4268,4.7941,0;-.7344,9.2532,0;-.0901,8.4884,0;-2.0647,8.1392,0;.5628,4.9706,0;.8674,3.2626,0;-.4349,7.5441,0;4.3315,-1.4976,0;3.4655,-2.9976,0;-3.1961,6.8042,0;2.0731,5.8546,0;-2.7148,10.8363,0;-1.7119,11.8334,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7148,10.8334,0;2.6023,1.5026,0;1.7334,-2.9976,0;1.2149,4.2058,0;-1.4239,7.3647,0;.7812,10.1282,0;1.4254,7.6133,0;-.432,6.5441,0;-.4327,-.2506,0;-.4337,1.2538,0;2.5994,-.9976,0;-1.198,4.1015,0;-1.0853,3.4694,0;-.5552,2.8361,0;.0493,2.6164,0;-2.2122,9.1712,0;-.9196,4.8791,0;-.9045,9.7234,0;.2309,8.8717,0;-2.4969,8.3905,0;.3899,5.4398,0;1.3596,3.1748,0;.0576,7.4578,0;4.0815,-1.0646,0;4.5815,-1.9306,0;4.7645,-1.2476,0;3.9655,-2.9976,0;2.9655,-2.9976,0;3.4655,-3.4976,0;-2.8147,6.4809,0;-3.5776,7.1274,0;-3.5194,6.4227,0;1.8206,6.2861,0;2.3257,5.423,0;2.5046,6.1071,0;-2.7133,11.3363,0;-2.7162,10.3363,0;-3.2148,10.8378,0;-1.2119,11.8319,0;-2.2118,11.8349,0;-1.7104,12.3334,0;.4344,-1.7476,0;.7812,10.6282,0;1.8584,7.8633,0;-1.2148,10.8319,0;

Duplicates CHEMBL5194976_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194976_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194976_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194976_p7.sdf

Formula	C₂₃H₃₇N₄O₇
MW	481.57
InChIKey	RANKAOMWUWJVAD-DJIYZUSNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.59
logP	-0.7166
PSA	136.58
MR	126.014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.19647
PM7_Total_Energy_ev	-6130.16356
PM7_Electronic_Energy_ev	-56359.38848
PM7_Dipole_Debye	28.59738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.062
PM7_LUMO_Energy_ev	-4.014
PM7_COSMO_Area_square_ang	486.29
PM7_COSMO_Volue_cubic_ang	584.46
PM7_Electron_Affinity_ev	4.014
PM7_Ionization_Energy_ev	11.062
PM7_Energy_Gap_ev	7.048
PM7_Global_Hardness_ev	3.524
PM7_Global_Softness_ev	0.28376844494892167
PM7_Chemical_Potential_ev	-7.538
PM7_Electronigativity_ev	7.538
PM7_Back_Donation_Energy_ev	-0.881
PM7_Electrophilicity_ev	8.062066401816118
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-4,5-dihydroxy-2-methyl-6-[(2~{R},3~{S},6~{R})-2-methyl-6-[4-(3-methylbut-2-enoylamino)-2-oxo-pyrimidin-1-yl]tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]-dimethyl-ammonium
SMILES	c1cn(c(=O)nc1NC(=O)C=C(C)C)C2CCC(C(O2)C)OC3C(C(C(C(O3)C)[NH+](C)C)O)O
Canonical_SMILES	CC(=CC(=O)Nc1ccn(c(=O)n1)[C@H]1CC[C@@H]([C@H](O1)C)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH+](C)C)C
InChI	1/C23H36N4O7/c1-12(2)11-17(28)24-16-9-10-27(23(31)25-16)18-8-7-15(13(3)32-18)34-22-21(30)20(29)19(26(5)6)14(4)33-22/h9-11,13-15,18-22,29-30H,7-8H2,1-6H3,(H,24,25,28,31)/p+1/fC23H37N4O7/h24,26H/q+1
InChI_3D	1S/C23H36N4O7/c1-12(2)11-17(28)24-16-9-10-27(23(31)25-16)18-8-7-15(13(3)32-18)34-22-21(30)20(29)19(26(5)6)14(4)33-22/h9-11,13-15,18-22,29-30H,7-8H2,1-6H3,(H,24,25,28,31)/p+1/t13-,14-,15+,18-,19-,20+,21-,22-/m1/s1
AuxInfo	1/1/N:18,19,21,20,22,23,8,9,1,2,5,6,15,14,11,3,7,16,10,12,13,17,4,26,24,27,25,29,32,33,28,30,31,34/E:(1,2)(5,6)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;;s8;;s8;s10;s12;s10;s11;s9;s13;s6;s6;s14;s15;;;d3s4;s2s4s16;s3s7;s10s22s23;d4;d7;s15s16;s14s17;s12;s13;s11s17;s1;s2;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s32;s33;s27;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.5994,-1.4976,0;3.4655,-1.9976,0;1.7334,-1.9976,0;-.7643,3.8528,0;-.1222,3.0861,0;-1.7199,9.0834,0;-.4268,4.7941,0;-.7344,9.2532,0;-.0901,8.4884,0;-2.0647,8.1392,0;.5628,4.9706,0;.8674,3.2626,0;-.4349,7.5441,0;4.3315,-1.4976,0;3.4655,-2.9976,0;-3.1961,6.8042,0;2.0731,5.8546,0;-2.7148,10.8363,0;-1.7119,11.8334,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7148,10.8334,0;2.6023,1.5026,0;1.7334,-2.9976,0;1.2149,4.2058,0;-1.4239,7.3647,0;.7812,10.1282,0;1.4254,7.6133,0;-.432,6.5441,0;-.4327,-.2506,0;-.4337,1.2538,0;2.5994,-.9976,0;-1.198,4.1015,0;-1.0853,3.4694,0;-.5552,2.8361,0;.0493,2.6164,0;-2.2122,9.1712,0;-.9196,4.8791,0;-.9045,9.7234,0;.2309,8.8717,0;-2.4969,8.3905,0;.3899,5.4398,0;1.3596,3.1748,0;.0576,7.4578,0;4.0815,-1.0646,0;4.5815,-1.9306,0;4.7645,-1.2476,0;3.9655,-2.9976,0;2.9655,-2.9976,0;3.4655,-3.4976,0;-2.8147,6.4809,0;-3.5776,7.1274,0;-3.5194,6.4227,0;1.8206,6.2861,0;2.3257,5.423,0;2.5046,6.1071,0;-2.7133,11.3363,0;-2.7162,10.3363,0;-3.2148,10.8378,0;-1.2119,11.8319,0;-2.2118,11.8349,0;-1.7104,12.3334,0;.4344,-1.7476,0;.7812,10.6282,0;1.8584,7.8633,0;-1.2148,10.8319,0;
Duplicates	CHEMBL5194976_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194976_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194976_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194976_p7.sdf