CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103401_s0_p0 (3510)

Formula C₂₅H₄₄N₄O₁₄

MW 624.64

InChIKey OGPBRPMBASZODE-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 18

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -6.37

logP -5.5821

PSA 261.56

MR 145.415

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -577.81707

PM7_Total_Energy_ev -8543.12881

PM7_Electronic_Energy_ev -93804.15737

PM7_Dipole_Debye 7.02314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev 0.841

PM7_COSMO_Area_square_ang 551.11

PM7_COSMO_Volue_cubic_ang 736.22

PM7_Electron_Affinity_ev -0.841

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 9.7

PM7_Global_Hardness_ev 4.85

PM7_Global_Softness_ev 0.20618556701030927

PM7_Chemical_Potential_ev -4.009

PM7_Electronigativity_ev 4.009

PM7_Back_Donation_Energy_ev -1.2125

PM7_Electrophilicity_ev 1.6569155670103093

OPENEYE_Name ~{N}-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-[[(3~{a}~{R},4~{R},5~{S},6~{S},6~{a}~{S})-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d]oxazol-5-yl]oxy]-5-[(1~{S},2~{S})-2-acetamido-3-hydroxy-1-[2-hydroxy-1-(hydroxymethyl)ethoxy]propoxy]-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

SMILES C1(=NC2C(O1)C(C(C2O)OC3C(C(C(C(O3)CO)OC(C(CO)NC(=O)C)OC(CO)CO)O)NC(=O)C)CO)N(C)C

Canonical_SMILES OC[C@@H]([C@H](O[C@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@H]1[C@@H](CO)[C@H]2[C@@H]([C@H]1O)N=C(O2)N(C)C)OC(CO)CO)NC(=O)C

InChI 1/C25H44N4O14/c1-10(35)26-14(8-33)23(39-12(5-30)6-31)42-22-15(9-34)40-24(17(19(22)38)27-11(2)36)41-21-13(7-32)20-16(18(21)37)28-25(43-20)29(3)4/h12-24,30-34,37-38H,5-9H2,1-4H3,(H,26,35)(H,27,36)/f/h26-27H

InChI_3D 1S/C25H44N4O14/c1-10(35)26-14(8-33)23(39-12(5-30)6-31)42-22-15(9-34)40-24(17(19(22)38)27-11(2)36)41-21-13(7-32)20-16(18(21)37)28-25(43-20)29(3)4/h12-24,30-34,37-38H,5-9H2,1-4H3,(H,26,35)(H,27,36)/t13-,14-,15+,16+,17+,18+,19+,20-,21-,22-,23-,24-/m0/s1

AuxInfo 1/1/N:15,14,16,17,21,22,18,20,19,3,2,24,4,23,12,5,6,9,10,7,8,11,25,13,1,28,27,26,29,39,40,36,38,37,31,30,34,35,43,33,41,42,32/E:(3,4)(5,6)(30,31)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s5s8;s6;s10;s11;s6;s2;s3;;;s4;s12;;;;s20;s21s22;s23;d1s5;s2s6;s3s23;s1s16s17;d2;d3;s1s7;s12s13;s9;s10;s18;s19;s20;s21;s22;s8s13;s11s25;s24s25;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s28;s34;s35;s36;s37;s38;s39;s40;/rC:3.0782,-.0149,0;-2.7485,.9049,0;-6.5574,-6.6002,0;.5915,.8064,0;1.5367,-.5071,0;-3.1387,-1.4742,0;1.5413,.493,0;;.5842,-.8118,0;-4.1383,-1.5055,0;-4.616,-2.384,0;-4.0889,-3.2399,0;-2.6116,-2.3301,0;-2.952,1.884,0;-7.3055,-7.2637,0;4.5825,.8436,0;4.5739,-.8884,0;1.3106,2.4018,0;-3.8912,-4.2202,0;-5.3463,-5.7051,0;-8.6641,-1.9645,0;-8.7486,-3.3761,0;-6.0098,-4.957,0;-8.0005,-2.7126,0;-6.6734,-4.2088,0;2.4863,-.821,0;-3.4947,.2392,0;-6.7579,-5.6205,0;4.0782,-.0199,0;-1.7989,.5915,0;-5.6086,-6.9163,0;2.4944,.797,0;-3.084,-3.2173,0;1.2887,-2.4137,0;-5.7985,-.9523,0;1.7215,3.3135,0;-3.6935,-5.2005,0;-4.6827,-6.4532,0;-9.3276,-1.2163,0;-9.4967,-4.0397,0;-1.3058,-1.1651,0;-5.9253,-3.5453,0;-7.3369,-3.4607,0;.1596,1.0584,0;1.5343,-1.0071,0;-2.6741,-1.2895,0;1.9443,.1971,0;-.37,.3362,0;.1501,-1.0598,0;-4.0659,-1.0108,0;-5.0074,-2.0729,0;-4.5541,-3.4233,0;-2.2184,-2.639,0;-2.4624,1.9857,0;-3.4415,1.7823,0;-3.0537,2.3735,0;-6.9737,-7.6378,0;-7.6373,-6.8897,0;-7.6795,-7.5955,0;4.1507,1.0958,0;5.0143,.5915,0;4.8346,1.2754,0;5.0081,-.6405,0;4.1396,-1.1362,0;4.8217,-1.3226,0;1.7664,2.1964,0;.8547,2.6073,0;-3.4011,-4.1214,0;-4.3814,-4.3191,0;-5.7203,-6.0369,0;-4.9722,-5.3733,0;-9.0381,-2.2962,0;-8.29,-1.6327,0;-8.4168,-3.7502,0;-9.0804,-3.0021,0;-5.6358,-4.6252,0;-7.6264,-2.3808,0;-7.0474,-4.5406,0;-3.9696,.3959,0;-7.2323,-5.4625,0;.993,-2.8169,0;-5.8988,-.4625,0;2.2189,3.3635,0;-3.2197,-5.3599,0;-4.8408,-6.9276,0;-9.8175,-1.3166,0;-9.3964,-4.5295,0;

Duplicates CHEMBL103401_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103401_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103401_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103401_s0_p0.sdf

Formula	C₂₅H₄₄N₄O₁₄
MW	624.64
InChIKey	OGPBRPMBASZODE-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	18
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-6.37
logP	-5.5821
PSA	261.56
MR	145.415
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-577.81707
PM7_Total_Energy_ev	-8543.12881
PM7_Electronic_Energy_ev	-93804.15737
PM7_Dipole_Debye	7.02314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	0.841
PM7_COSMO_Area_square_ang	551.11
PM7_COSMO_Volue_cubic_ang	736.22
PM7_Electron_Affinity_ev	-0.841
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	9.7
PM7_Global_Hardness_ev	4.85
PM7_Global_Softness_ev	0.20618556701030927
PM7_Chemical_Potential_ev	-4.009
PM7_Electronigativity_ev	4.009
PM7_Back_Donation_Energy_ev	-1.2125
PM7_Electrophilicity_ev	1.6569155670103093
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-[[(3~{a}~{R},4~{R},5~{S},6~{S},6~{a}~{S})-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d]oxazol-5-yl]oxy]-5-[(1~{S},2~{S})-2-acetamido-3-hydroxy-1-[2-hydroxy-1-(hydroxymethyl)ethoxy]propoxy]-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C1(=NC2C(O1)C(C(C2O)OC3C(C(C(C(O3)CO)OC(C(CO)NC(=O)C)OC(CO)CO)O)NC(=O)C)CO)N(C)C
Canonical_SMILES	OC[C@@H]([C@H](O[C@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@H]1[C@@H](CO)[C@H]2[C@@H]([C@H]1O)N=C(O2)N(C)C)OC(CO)CO)NC(=O)C
InChI	1/C25H44N4O14/c1-10(35)26-14(8-33)23(39-12(5-30)6-31)42-22-15(9-34)40-24(17(19(22)38)27-11(2)36)41-21-13(7-32)20-16(18(21)37)28-25(43-20)29(3)4/h12-24,30-34,37-38H,5-9H2,1-4H3,(H,26,35)(H,27,36)/f/h26-27H
InChI_3D	1S/C25H44N4O14/c1-10(35)26-14(8-33)23(39-12(5-30)6-31)42-22-15(9-34)40-24(17(19(22)38)27-11(2)36)41-21-13(7-32)20-16(18(21)37)28-25(43-20)29(3)4/h12-24,30-34,37-38H,5-9H2,1-4H3,(H,26,35)(H,27,36)/t13-,14-,15+,16+,17+,18+,19+,20-,21-,22-,23-,24-/m0/s1
AuxInfo	1/1/N:15,14,16,17,21,22,18,20,19,3,2,24,4,23,12,5,6,9,10,7,8,11,25,13,1,28,27,26,29,39,40,36,38,37,31,30,34,35,43,33,41,42,32/E:(3,4)(5,6)(30,31)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s5s8;s6;s10;s11;s6;s2;s3;;;s4;s12;;;;s20;s21s22;s23;d1s5;s2s6;s3s23;s1s16s17;d2;d3;s1s7;s12s13;s9;s10;s18;s19;s20;s21;s22;s8s13;s11s25;s24s25;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s28;s34;s35;s36;s37;s38;s39;s40;/rC:3.0782,-.0149,0;-2.7485,.9049,0;-6.5574,-6.6002,0;.5915,.8064,0;1.5367,-.5071,0;-3.1387,-1.4742,0;1.5413,.493,0;;.5842,-.8118,0;-4.1383,-1.5055,0;-4.616,-2.384,0;-4.0889,-3.2399,0;-2.6116,-2.3301,0;-2.952,1.884,0;-7.3055,-7.2637,0;4.5825,.8436,0;4.5739,-.8884,0;1.3106,2.4018,0;-3.8912,-4.2202,0;-5.3463,-5.7051,0;-8.6641,-1.9645,0;-8.7486,-3.3761,0;-6.0098,-4.957,0;-8.0005,-2.7126,0;-6.6734,-4.2088,0;2.4863,-.821,0;-3.4947,.2392,0;-6.7579,-5.6205,0;4.0782,-.0199,0;-1.7989,.5915,0;-5.6086,-6.9163,0;2.4944,.797,0;-3.084,-3.2173,0;1.2887,-2.4137,0;-5.7985,-.9523,0;1.7215,3.3135,0;-3.6935,-5.2005,0;-4.6827,-6.4532,0;-9.3276,-1.2163,0;-9.4967,-4.0397,0;-1.3058,-1.1651,0;-5.9253,-3.5453,0;-7.3369,-3.4607,0;.1596,1.0584,0;1.5343,-1.0071,0;-2.6741,-1.2895,0;1.9443,.1971,0;-.37,.3362,0;.1501,-1.0598,0;-4.0659,-1.0108,0;-5.0074,-2.0729,0;-4.5541,-3.4233,0;-2.2184,-2.639,0;-2.4624,1.9857,0;-3.4415,1.7823,0;-3.0537,2.3735,0;-6.9737,-7.6378,0;-7.6373,-6.8897,0;-7.6795,-7.5955,0;4.1507,1.0958,0;5.0143,.5915,0;4.8346,1.2754,0;5.0081,-.6405,0;4.1396,-1.1362,0;4.8217,-1.3226,0;1.7664,2.1964,0;.8547,2.6073,0;-3.4011,-4.1214,0;-4.3814,-4.3191,0;-5.7203,-6.0369,0;-4.9722,-5.3733,0;-9.0381,-2.2962,0;-8.29,-1.6327,0;-8.4168,-3.7502,0;-9.0804,-3.0021,0;-5.6358,-4.6252,0;-7.6264,-2.3808,0;-7.0474,-4.5406,0;-3.9696,.3959,0;-7.2323,-5.4625,0;.993,-2.8169,0;-5.8988,-.4625,0;2.2189,3.3635,0;-3.2197,-5.3599,0;-4.8408,-6.9276,0;-9.8175,-1.3166,0;-9.3964,-4.5295,0;
Duplicates	CHEMBL103401_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103401_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103401_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103401_s0_p0.sdf