CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00955_p0 (1120)

Formula C₂₁H₄₁N₅O₇

MW 475.58

InChIKey CIDUJQMULVCIBT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 12

HB_Donor 8

HB_Acceptor 3

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.2

logP -0.318

PSA 199.73

MR 117.834

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.78927

PM7_Total_Energy_ev -6130.4885

PM7_Electronic_Energy_ev -60979.4585

PM7_Dipole_Debye 4.94609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev 0.756

PM7_COSMO_Area_square_ang 470.12

PM7_COSMO_Volue_cubic_ang 581.52

PM7_Electron_Affinity_ev -0.756

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 10.067

PM7_Global_Hardness_ev 5.0335

PM7_Global_Softness_ev 0.19866891824774013

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -1.258375

PM7_Electrophilicity_ev 1.8175232194298203

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4-amino-3-[[(2~{S},3~{R})-3-amino-6-(aminomethyl)-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol

SMILES C1=C(OC(C(C1)N)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)NCC)N)CN

Canonical_SMILES CCN[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)CN

InChI 1/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3

InChI_3D 1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1

AuxInfo 1/0/N:18,17,19,21,1,3,4,20,5,2,6,7,8,13,12,10,11,9,14,15,16,24,22,23,25,26,30,29,31,28,27,32,33/rA:74cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;s4;;s7;s8;s9;s10s11;s6;s12;s5s9;s16;;;s2;s18;s6;s7;s20;s9s19;s8s21;s2s14;s5s15;s12;s13;s16;s10s14;s11s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.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;-.0671,7.7366,0;3.8179,8.8528,0;-1.735,2.0001,0;.5749,6.97,0;2.5912,.7997,0;-.4161,3.3861,0;-2.6025,2.4976,0;4.4644,8.0899,0;1.2169,6.2033,0;0,2.0104,0;4.822,5.2621,0;2.8407,7.1466,0;3.3307,2.7993,0;5.1027,8.7316,0;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;.3162,8.0577,0;-.4504,7.4156,0;-.3881,8.12,0;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;.9583,7.291,0;.1916,6.6489,0;2.9122,.4164,0;2.7627,1.2694,0;-.736,3.7703,0;-.589,2.9169,0;-3.0348,2.2463,0;-2.604,2.9976,0;4.9564,8.1791,0;1.7094,6.2896,0;2.3484,7.0588,0;3.8234,2.8842,0;5.5343,8.9841,0;

Duplicates DB00955_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00955_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00955_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00955_p0.sdf

Formula	C₂₁H₄₁N₅O₇
MW	475.58
InChIKey	CIDUJQMULVCIBT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	12
HB_Donor	8
HB_Acceptor	3
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.2
logP	-0.318
PSA	199.73
MR	117.834
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.78927
PM7_Total_Energy_ev	-6130.4885
PM7_Electronic_Energy_ev	-60979.4585
PM7_Dipole_Debye	4.94609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	0.756
PM7_COSMO_Area_square_ang	470.12
PM7_COSMO_Volue_cubic_ang	581.52
PM7_Electron_Affinity_ev	-0.756
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	10.067
PM7_Global_Hardness_ev	5.0335
PM7_Global_Softness_ev	0.19866891824774013
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-1.258375
PM7_Electrophilicity_ev	1.8175232194298203
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4-amino-3-[[(2~{S},3~{R})-3-amino-6-(aminomethyl)-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol
SMILES	C1=C(OC(C(C1)N)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)NCC)N)CN
Canonical_SMILES	CCN[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)CN
InChI	1/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3
InChI_3D	1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
AuxInfo	1/0/N:18,17,19,21,1,3,4,20,5,2,6,7,8,13,12,10,11,9,14,15,16,24,22,23,25,26,30,29,31,28,27,32,33/rA:74cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;s4;;s7;s8;s9;s10s11;s6;s12;s5s9;s16;;;s2;s18;s6;s7;s20;s9s19;s8s21;s2s14;s5s15;s12;s13;s16;s10s14;s11s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.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;-.0671,7.7366,0;3.8179,8.8528,0;-1.735,2.0001,0;.5749,6.97,0;2.5912,.7997,0;-.4161,3.3861,0;-2.6025,2.4976,0;4.4644,8.0899,0;1.2169,6.2033,0;0,2.0104,0;4.822,5.2621,0;2.8407,7.1466,0;3.3307,2.7993,0;5.1027,8.7316,0;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;.3162,8.0577,0;-.4504,7.4156,0;-.3881,8.12,0;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;.9583,7.291,0;.1916,6.6489,0;2.9122,.4164,0;2.7627,1.2694,0;-.736,3.7703,0;-.589,2.9169,0;-3.0348,2.2463,0;-2.604,2.9976,0;4.9564,8.1791,0;1.7094,6.2896,0;2.3484,7.0588,0;3.8234,2.8842,0;5.5343,8.9841,0;
Duplicates	DB00955_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00955_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00955_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00955_p0.sdf