CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199733_p0 (2542727)

Formula C₂₅H₄₇N₅O₁₄

MW 641.67

InChIKey OXRACLDREGUJEI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 19

HB_Donor 12

HB_Acceptor 7

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -7.93

logP -4.5636

PSA 336.32

MR 140.984

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -580.52009

PM7_Total_Energy_ev -8769.50349

PM7_Electronic_Energy_ev -98835.82884

PM7_Dipole_Debye 6.00902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev 1.147

PM7_COSMO_Area_square_ang 545.05

PM7_COSMO_Volue_cubic_ang 737.16

PM7_Electron_Affinity_ev -1.147

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 10.758

PM7_Global_Hardness_ev 5.379

PM7_Global_Softness_ev 0.18590816136828406

PM7_Chemical_Potential_ev -4.232

PM7_Electronigativity_ev 4.232

PM7_Back_Donation_Energy_ev -1.34475

PM7_Electrophilicity_ev 1.6647912251347834

OPENEYE_Name (2~{S},3~{R},4~{R},4~{a}~{S},8~{S},8~{a}~{R})-3-amino-2-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2-[(2~{S},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]-2,3,4,4~{a},6,7,8,8~{a}-octahydropyrano[3,2-b]pyran-4,8-diol

SMILES C1COC2C(C1O)OC(C(C2O)N)OC3C(CC(C(C3OC4C(C(C(O4)CO)OC5C(C(C(C(O5)CN)O)O)N)O)O)N)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@@H]2[C@@H](O)CCO[C@H]2[C@@H]([C@H]1N)O)N

InChI 1/C25H47N5O14/c26-4-9-14(34)15(35)11(29)23(39-9)43-20-10(5-31)40-25(17(20)37)44-22-13(33)6(27)3-7(28)18(22)41-24-12(30)16(36)21-19(42-24)8(32)1-2-38-21/h6-25,31-37H,1-5,26-30H2

InChI_3D 1S/C25H47N5O14/c26-4-9-14(34)15(35)11(29)23(39-9)43-20-10(5-31)40-25(17(20)37)44-22-13(33)6(27)3-7(28)18(22)41-24-12(30)16(36)21-19(42-24)8(32)1-2-38-21/h6-25,31-37H,1-5,26-30H2/t6-,7+,8+,9+,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+/m1/s1

AuxInfo 1/0/N:1,3,2,24,25,4,5,10,19,20,7,6,11,16,14,13,18,12,9,17,8,15,22,21,23,30,26,27,29,28,41,35,36,39,38,37,40,31,33,34,42,32,44,43/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;;;s8;s1s9;s4;s5;s6s8;s7;s11s12;s14;;s17;s16;s17;s6;s7;s18;s19;s20;s4;s5;s6;s7;s24;s3s8;s9s21;s19s22;s20s23;s10;s11;s13;s14;s16;s18;s25;s12s21;s15s23;s17s22;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:0,-1.0057,0;7.918,-.5175,0;;7.9252,-1.5175,0;7.0512,-.0187,0;3.4735,.0022,0;4.1245,-8.7614,0;1.7358,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;7.0568,-2.0238,0;6.1829,-.525,0;2.6012,.5067,0;3.7245,-9.678,0;6.1812,-1.5302,0;4.3136,-10.4861,0;4.1373,-5.2938,0;5.1223,-5.1126,0;5.3128,-10.3766,0;3.6638,-4.4131,0;3.4748,-1.0035,0;5.1237,-8.6519,0;5.2569,-4.1201,0;7.0111,-10.799,0;2.2196,-5.4014,0;9.6466,-1.2029,0;6.4059,.7452,0;4.0722,1.6466,0;2.4238,-8.349,0;7.9815,-11.0404,0;.8679,.5078,0;2.6038,-1.5046,0;5.723,-9.4589,0;4.3509,-3.686,0;1.5096,-2.2704,0;8.19,-3.3573,0;1.9555,1.2703,0;2.5133,-10.9411,0;4.8019,-12.1666,0;6.8716,-5.1637,0;1.3943,-5.9661,0;5.1981,-.699,0;5.593,-3.1783,0;4.6305,-6.9728,0;-.1701,-1.4759,0;-.4925,-.9193,0;8.0874,-.0471,0;8.4108,-.6017,0;-.4922,-.0878,0;-.1728,.4692,0;8.0986,-1.9864,0;7.3717,.3651,0;3.966,-.0843,0;4.1567,-8.2625,0;1.3022,-.249,0;2.1698,-.7551,0;.5468,-1.8868,0;6.7386,-2.4095,0;6.0108,-.0556,0;2.922,.8902,0;3.3085,-9.4006,0;5.6886,-1.4445,0;3.8648,-10.7064,0;3.6748,-5.4836,0;5.1605,-5.6112,0;5.2792,-10.8754,0;3.339,-4.0329,0;3.6455,-1.4734,0;5.5713,-8.4289,0;5.7427,-4.2384,0;7.1318,-10.3138,0;6.8904,-11.2842,0;1.9372,-4.9888,0;2.5019,-5.814,0;9.8147,-.732,0;9.9704,-1.5839,0;5.9138,.6568,0;6.5753,1.2156,0;3.7508,2.0297,0;4.5646,1.7334,0;2.2829,-7.8692,0;2.0788,-8.7109,0;8.3286,-10.6805,0;8.1196,-11.5209,0;1.338,-2.74,0;8.022,-3.8283,0;2.1247,1.7408,0;2.0277,-10.8218,0;4.4558,-12.5275,0;7.1088,-5.6038,0;.9434,-5.75,0;

Duplicates CHEMBL5199733_p0;CHEMBL5201220_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p0.sdf

Formula	C₂₅H₄₇N₅O₁₄
MW	641.67
InChIKey	OXRACLDREGUJEI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	19
HB_Donor	12
HB_Acceptor	7
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-7.93
logP	-4.5636
PSA	336.32
MR	140.984
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-580.52009
PM7_Total_Energy_ev	-8769.50349
PM7_Electronic_Energy_ev	-98835.82884
PM7_Dipole_Debye	6.00902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	1.147
PM7_COSMO_Area_square_ang	545.05
PM7_COSMO_Volue_cubic_ang	737.16
PM7_Electron_Affinity_ev	-1.147
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	10.758
PM7_Global_Hardness_ev	5.379
PM7_Global_Softness_ev	0.18590816136828406
PM7_Chemical_Potential_ev	-4.232
PM7_Electronigativity_ev	4.232
PM7_Back_Donation_Energy_ev	-1.34475
PM7_Electrophilicity_ev	1.6647912251347834
OPENEYE_Name	(2~{S},3~{R},4~{R},4~{a}~{S},8~{S},8~{a}~{R})-3-amino-2-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2-[(2~{S},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]-2,3,4,4~{a},6,7,8,8~{a}-octahydropyrano[3,2-b]pyran-4,8-diol
SMILES	C1COC2C(C1O)OC(C(C2O)N)OC3C(CC(C(C3OC4C(C(C(O4)CO)OC5C(C(C(C(O5)CN)O)O)N)O)O)N)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@@H]2[C@@H](O)CCO[C@H]2[C@@H]([C@H]1N)O)N
InChI	1/C25H47N5O14/c26-4-9-14(34)15(35)11(29)23(39-9)43-20-10(5-31)40-25(17(20)37)44-22-13(33)6(27)3-7(28)18(22)41-24-12(30)16(36)21-19(42-24)8(32)1-2-38-21/h6-25,31-37H,1-5,26-30H2
InChI_3D	1S/C25H47N5O14/c26-4-9-14(34)15(35)11(29)23(39-9)43-20-10(5-31)40-25(17(20)37)44-22-13(33)6(27)3-7(28)18(22)41-24-12(30)16(36)21-19(42-24)8(32)1-2-38-21/h6-25,31-37H,1-5,26-30H2/t6-,7+,8+,9+,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+/m1/s1
AuxInfo	1/0/N:1,3,2,24,25,4,5,10,19,20,7,6,11,16,14,13,18,12,9,17,8,15,22,21,23,30,26,27,29,28,41,35,36,39,38,37,40,31,33,34,42,32,44,43/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;;;s8;s1s9;s4;s5;s6s8;s7;s11s12;s14;;s17;s16;s17;s6;s7;s18;s19;s20;s4;s5;s6;s7;s24;s3s8;s9s21;s19s22;s20s23;s10;s11;s13;s14;s16;s18;s25;s12s21;s15s23;s17s22;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:0,-1.0057,0;7.918,-.5175,0;;7.9252,-1.5175,0;7.0512,-.0187,0;3.4735,.0022,0;4.1245,-8.7614,0;1.7358,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;7.0568,-2.0238,0;6.1829,-.525,0;2.6012,.5067,0;3.7245,-9.678,0;6.1812,-1.5302,0;4.3136,-10.4861,0;4.1373,-5.2938,0;5.1223,-5.1126,0;5.3128,-10.3766,0;3.6638,-4.4131,0;3.4748,-1.0035,0;5.1237,-8.6519,0;5.2569,-4.1201,0;7.0111,-10.799,0;2.2196,-5.4014,0;9.6466,-1.2029,0;6.4059,.7452,0;4.0722,1.6466,0;2.4238,-8.349,0;7.9815,-11.0404,0;.8679,.5078,0;2.6038,-1.5046,0;5.723,-9.4589,0;4.3509,-3.686,0;1.5096,-2.2704,0;8.19,-3.3573,0;1.9555,1.2703,0;2.5133,-10.9411,0;4.8019,-12.1666,0;6.8716,-5.1637,0;1.3943,-5.9661,0;5.1981,-.699,0;5.593,-3.1783,0;4.6305,-6.9728,0;-.1701,-1.4759,0;-.4925,-.9193,0;8.0874,-.0471,0;8.4108,-.6017,0;-.4922,-.0878,0;-.1728,.4692,0;8.0986,-1.9864,0;7.3717,.3651,0;3.966,-.0843,0;4.1567,-8.2625,0;1.3022,-.249,0;2.1698,-.7551,0;.5468,-1.8868,0;6.7386,-2.4095,0;6.0108,-.0556,0;2.922,.8902,0;3.3085,-9.4006,0;5.6886,-1.4445,0;3.8648,-10.7064,0;3.6748,-5.4836,0;5.1605,-5.6112,0;5.2792,-10.8754,0;3.339,-4.0329,0;3.6455,-1.4734,0;5.5713,-8.4289,0;5.7427,-4.2384,0;7.1318,-10.3138,0;6.8904,-11.2842,0;1.9372,-4.9888,0;2.5019,-5.814,0;9.8147,-.732,0;9.9704,-1.5839,0;5.9138,.6568,0;6.5753,1.2156,0;3.7508,2.0297,0;4.5646,1.7334,0;2.2829,-7.8692,0;2.0788,-8.7109,0;8.3286,-10.6805,0;8.1196,-11.5209,0;1.338,-2.74,0;8.022,-3.8283,0;2.1247,1.7408,0;2.0277,-10.8218,0;4.4558,-12.5275,0;7.1088,-5.6038,0;.9434,-5.75,0;
Duplicates	CHEMBL5199733_p0;CHEMBL5201220_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p0.sdf