CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12615_p0 (10388)

Formula C₂₅H₄₈N₆O₁₀

MW 592.69

InChIKey IYDYFVUFSPQPPV-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 12

ONatoms 16

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.5

logP -2.0875

PSA 269.29

MR 142.387

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.46762

PM7_Total_Energy_ev -7788.62808

PM7_Electronic_Energy_ev -83312.50936

PM7_Dipole_Debye 5.5353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev 0.629

PM7_COSMO_Area_square_ang 570.8

PM7_COSMO_Volue_cubic_ang 717.25

PM7_Electron_Affinity_ev -0.629

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 9.82

PM7_Global_Hardness_ev 4.91

PM7_Global_Softness_ev 0.20366598778004075

PM7_Chemical_Potential_ev -4.281

PM7_Electronigativity_ev 4.281

PM7_Back_Donation_Energy_ev -1.2275

PM7_Electrophilicity_ev 1.8662893075356415

OPENEYE_Name (2~{S})-4-amino-~{N}-[(1~{R},2~{S},3~{S},4~{R},5~{S})-5-amino-4-[[(2~{S},3~{R})-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-2-[(2~{R},3~{R},4~{R},5~{R})-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-2-hydroxy-butanamide

SMILES C1=C(OC(C(C1)N)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)NC(=O)C(CCN)O)N)CNCCO

Canonical_SMILES NCC[C@@H](C(=O)N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1OC(=CC[C@H]1N)CNCCO)O

InChI 1/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/f/h31H

InChI_3D 1S/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+/m1/s1

AuxInfo 1/1/N:18,19,1,4,21,22,23,24,5,20,6,2,7,8,9,25,14,13,11,12,10,3,15,16,17,28,26,27,30,31,29,38,39,36,35,32,37,34,33,40,41/F:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s4;s5;s5;;s8;s9;s10;s11s12;s7;s13;s6s10;s17;;s2;;s21;;s23;s3s21;s7;s8;s22;s3s9;s10s19;s20s23;d3;s2s15;s6s16;s13;s14;s17;s24;s25;s11s15;s12s16;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s35;s36;s37;s38;s39;/rC:-.8675,.4975,0;-.8675,1.5027,0;.5749,6.97,0;;.2319,4.4973,0;5.4605,6.0384,0;.8675,.4975,0;.5693,3.5559,0;.874,5.2639,0;4.127,7.1485,0;1.5589,3.3794,0;1.8636,5.0874,0;3.485,6.3818,0;2.2111,4.1443,0;.8675,1.5027,0;3.8325,5.4386,0;5.113,6.9816,0;6.8349,7.294,0;3.8179,8.8528,0;-1.735,2.0001,0;1.2608,8.8487,0;1.6038,9.788,0;-3.467,1.995,0;-4.3316,1.4925,0;.9179,7.9093,0;2.5912,.7997,0;-.4161,3.3861,0;1.9468,10.7274,0;1.2169,6.2033,0;4.4644,8.0899,0;-2.6025,2.4976,0;-.4101,6.7973,0;0,2.0104,0;4.822,5.2621,0;2.8407,7.1466,0;3.3307,2.7993,0;5.1027,8.7316,0;-5.1961,.9899,0;-.0215,8.2523,0;1.2132,2.441,0;2.848,5.263,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;-.0891,4.8806,0;-.2019,4.2485,0;5.7849,5.6579,0;5.892,6.291,0;1.0376,.0273,0;.5679,3.0559,0;.441,5.5139,0;3.6932,7.3973,0;1.9905,3.1268,0;1.8636,5.5874,0;3.0527,6.1305,0;2.6441,4.3943,0;1.3597,1.4149,0;3.8325,4.9386,0;6.9241,6.802,0;6.7457,7.7859,0;7.3269,7.3832,0;3.4364,8.5295,0;4.1993,9.1761,0;3.4946,9.2342,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.7305,8.6772,0;.7912,9.0201,0;2.0735,9.6165,0;1.1341,9.9595,0;-3.7183,2.4273,0;-3.2158,1.5628,0;-4.0803,1.0602,0;-4.5829,1.9248,0;1.3876,7.7378,0;2.9122,.4164,0;2.7627,1.2694,0;-.736,3.7703,0;-.589,2.9169,0;2.4392,10.8137,0;1.6257,11.1107,0;1.7094,6.2896,0;4.9564,8.1791,0;-2.604,2.9976,0;2.3484,7.0588,0;3.8234,2.8842,0;5.5343,8.9841,0;-5.1947,.4899,0;-.4048,7.9313,0;

Duplicates DB12615_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12615_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12615_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12615_p0.sdf

Formula	C₂₅H₄₈N₆O₁₀
MW	592.69
InChIKey	IYDYFVUFSPQPPV-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	12
ONatoms	16
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.5
logP	-2.0875
PSA	269.29
MR	142.387
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.46762
PM7_Total_Energy_ev	-7788.62808
PM7_Electronic_Energy_ev	-83312.50936
PM7_Dipole_Debye	5.5353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	0.629
PM7_COSMO_Area_square_ang	570.8
PM7_COSMO_Volue_cubic_ang	717.25
PM7_Electron_Affinity_ev	-0.629
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	9.82
PM7_Global_Hardness_ev	4.91
PM7_Global_Softness_ev	0.20366598778004075
PM7_Chemical_Potential_ev	-4.281
PM7_Electronigativity_ev	4.281
PM7_Back_Donation_Energy_ev	-1.2275
PM7_Electrophilicity_ev	1.8662893075356415
OPENEYE_Name	(2~{S})-4-amino-~{N}-[(1~{R},2~{S},3~{S},4~{R},5~{S})-5-amino-4-[[(2~{S},3~{R})-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-2-[(2~{R},3~{R},4~{R},5~{R})-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-2-hydroxy-butanamide
SMILES	C1=C(OC(C(C1)N)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)NC(=O)C(CCN)O)N)CNCCO
Canonical_SMILES	NCC[C@@H](C(=O)N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1OC(=CC[C@H]1N)CNCCO)O
InChI	1/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/f/h31H
InChI_3D	1S/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+/m1/s1
AuxInfo	1/1/N:18,19,1,4,21,22,23,24,5,20,6,2,7,8,9,25,14,13,11,12,10,3,15,16,17,28,26,27,30,31,29,38,39,36,35,32,37,34,33,40,41/F:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s4;s5;s5;;s8;s9;s10;s11s12;s7;s13;s6s10;s17;;s2;;s21;;s23;s3s21;s7;s8;s22;s3s9;s10s19;s20s23;d3;s2s15;s6s16;s13;s14;s17;s24;s25;s11s15;s12s16;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s35;s36;s37;s38;s39;/rC:-.8675,.4975,0;-.8675,1.5027,0;.5749,6.97,0;;.2319,4.4973,0;5.4605,6.0384,0;.8675,.4975,0;.5693,3.5559,0;.874,5.2639,0;4.127,7.1485,0;1.5589,3.3794,0;1.8636,5.0874,0;3.485,6.3818,0;2.2111,4.1443,0;.8675,1.5027,0;3.8325,5.4386,0;5.113,6.9816,0;6.8349,7.294,0;3.8179,8.8528,0;-1.735,2.0001,0;1.2608,8.8487,0;1.6038,9.788,0;-3.467,1.995,0;-4.3316,1.4925,0;.9179,7.9093,0;2.5912,.7997,0;-.4161,3.3861,0;1.9468,10.7274,0;1.2169,6.2033,0;4.4644,8.0899,0;-2.6025,2.4976,0;-.4101,6.7973,0;0,2.0104,0;4.822,5.2621,0;2.8407,7.1466,0;3.3307,2.7993,0;5.1027,8.7316,0;-5.1961,.9899,0;-.0215,8.2523,0;1.2132,2.441,0;2.848,5.263,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;-.0891,4.8806,0;-.2019,4.2485,0;5.7849,5.6579,0;5.892,6.291,0;1.0376,.0273,0;.5679,3.0559,0;.441,5.5139,0;3.6932,7.3973,0;1.9905,3.1268,0;1.8636,5.5874,0;3.0527,6.1305,0;2.6441,4.3943,0;1.3597,1.4149,0;3.8325,4.9386,0;6.9241,6.802,0;6.7457,7.7859,0;7.3269,7.3832,0;3.4364,8.5295,0;4.1993,9.1761,0;3.4946,9.2342,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.7305,8.6772,0;.7912,9.0201,0;2.0735,9.6165,0;1.1341,9.9595,0;-3.7183,2.4273,0;-3.2158,1.5628,0;-4.0803,1.0602,0;-4.5829,1.9248,0;1.3876,7.7378,0;2.9122,.4164,0;2.7627,1.2694,0;-.736,3.7703,0;-.589,2.9169,0;2.4392,10.8137,0;1.6257,11.1107,0;1.7094,6.2896,0;4.9564,8.1791,0;-2.604,2.9976,0;2.3484,7.0588,0;3.8234,2.8842,0;5.5343,8.9841,0;-5.1947,.4899,0;-.4048,7.9313,0;
Duplicates	DB12615_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12615_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12615_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12615_p0.sdf