CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194976_p0 (2537637)

Formula C₂₃H₃₆N₄O₇

MW 480.56

InChIKey RANKAOMWUWJVAD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.59

logP 0.7005

PSA 135.38

MR 124.756

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.12552

PM7_Total_Energy_ev -6123.31975

PM7_Electronic_Energy_ev -55936.75385

PM7_Dipole_Debye 4.17677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 485.29

PM7_COSMO_Volue_cubic_ang 580.34

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 2.6914433203315458

OPENEYE_Name ~{N}-[1-[(2~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-(dimethylamino)-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]-2-oxo-pyrimidin-4-yl]-3-methyl-but-2-enamide

SMILES c1cn(c(=O)nc1NC(=O)C=C(C)C)C2CCC(C(O2)C)OC3C(C(C(C(O3)C)N(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)N(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)/f/h24H

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)/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:70cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.4991,3.8528,0;1.857,3.0861,0;3.4547,9.0834,0;2.1616,4.7941,0;2.4692,9.2532,0;1.825,8.4884,0;3.7995,8.1392,0;1.172,4.9706,0;.8674,3.2626,0;2.1697,7.5441,0;4.3315,-1.4976,0;3.4655,-2.9976,0;5.3124,9.0187,0;-.3383,5.8546,0;4.3141,11.3359,0;2.5821,11.3309,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;3.4496,10.8334,0;2.6023,1.5026,0;1.7334,-2.9976,0;.5199,4.2058,0;3.1587,7.3647,0;.9536,10.1282,0;.3094,7.6133,0;2.1668,6.5441,0;-.4327,-.2506,0;-.4337,1.2538,0;2.5994,-.9976,0;2.9328,4.1015,0;2.8201,3.4694,0;2.29,2.8361,0;1.6855,2.6164,0;3.947,9.1712,0;2.6544,4.879,0;2.6393,9.7234,0;1.5039,8.8717,0;4.1227,7.7577,0;1.3449,5.4398,0;.3752,3.1748,0;1.6772,7.4578,0;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;5.5637,8.5864,0;5.7447,9.2699,0;5.0611,9.4509,0;-.5909,5.423,0;-.0858,6.2861,0;-.7698,6.1071,0;4.5654,10.9037,0;4.0629,11.7682,0;4.7464,11.5872,0;2.8308,11.7646,0;2.3334,10.8971,0;2.1484,11.5796,0;.4344,-1.7476,0;.5206,9.8782,0;-.1236,7.8633,0;

Duplicates CHEMBL5194976_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194976_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194976_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194976_p0.sdf

Formula	C₂₃H₃₆N₄O₇
MW	480.56
InChIKey	RANKAOMWUWJVAD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.59
logP	0.7005
PSA	135.38
MR	124.756
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.12552
PM7_Total_Energy_ev	-6123.31975
PM7_Electronic_Energy_ev	-55936.75385
PM7_Dipole_Debye	4.17677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	485.29
PM7_COSMO_Volue_cubic_ang	580.34
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	2.6914433203315458
OPENEYE_Name	~{N}-[1-[(2~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-(dimethylamino)-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]-2-oxo-pyrimidin-4-yl]-3-methyl-but-2-enamide
SMILES	c1cn(c(=O)nc1NC(=O)C=C(C)C)C2CCC(C(O2)C)OC3C(C(C(C(O3)C)N(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)N(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)/f/h24H
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)/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:70cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.4991,3.8528,0;1.857,3.0861,0;3.4547,9.0834,0;2.1616,4.7941,0;2.4692,9.2532,0;1.825,8.4884,0;3.7995,8.1392,0;1.172,4.9706,0;.8674,3.2626,0;2.1697,7.5441,0;4.3315,-1.4976,0;3.4655,-2.9976,0;5.3124,9.0187,0;-.3383,5.8546,0;4.3141,11.3359,0;2.5821,11.3309,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;3.4496,10.8334,0;2.6023,1.5026,0;1.7334,-2.9976,0;.5199,4.2058,0;3.1587,7.3647,0;.9536,10.1282,0;.3094,7.6133,0;2.1668,6.5441,0;-.4327,-.2506,0;-.4337,1.2538,0;2.5994,-.9976,0;2.9328,4.1015,0;2.8201,3.4694,0;2.29,2.8361,0;1.6855,2.6164,0;3.947,9.1712,0;2.6544,4.879,0;2.6393,9.7234,0;1.5039,8.8717,0;4.1227,7.7577,0;1.3449,5.4398,0;.3752,3.1748,0;1.6772,7.4578,0;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;5.5637,8.5864,0;5.7447,9.2699,0;5.0611,9.4509,0;-.5909,5.423,0;-.0858,6.2861,0;-.7698,6.1071,0;4.5654,10.9037,0;4.0629,11.7682,0;4.7464,11.5872,0;2.8308,11.7646,0;2.3334,10.8971,0;2.1484,11.5796,0;.4344,-1.7476,0;.5206,9.8782,0;-.1236,7.8633,0;
Duplicates	CHEMBL5194976_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194976_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194976_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194976_p0.sdf