CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04263_p0 (4577)

Formula C₂₀H₄₀N₄O₁₀

MW 496.56

InChIKey BRZYSWJRSDMWLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 14

HB_Donor 10

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -5.24

logP -3.1212

PSA 248.39

MR 114.185

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.75166

PM7_Total_Energy_ev -6694.34703

PM7_Electronic_Energy_ev -65691.68436

PM7_Dipole_Debye 9.58065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.713

PM7_LUMO_Energy_ev 0.582

PM7_COSMO_Area_square_ang 461.23

PM7_COSMO_Volue_cubic_ang 584.62

PM7_Electron_Affinity_ev -0.582

PM7_Ionization_Energy_ev 9.713

PM7_Energy_Gap_ev 10.295

PM7_Global_Hardness_ev 5.1475

PM7_Global_Softness_ev 0.1942690626517727

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -1.286875

PM7_Electrophilicity_ev 2.0246517969888296

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-diamino-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-amino-4,5-dihydroxy-6-[(1~{R})-1-hydroxyethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol

SMILES C1C(C(C(C(C1N)OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(C(C(C(O3)C(C)O)O)O)N)N

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

InChI 1/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3

InChI_3D 1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1

AuxInfo 1/0/N:18,17,19,1,2,20,3,4,5,9,12,11,10,13,7,8,6,14,15,16,21,22,23,24,32,27,30,29,28,31,25,26,33,34/rA:74cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s3;s4;s5;s6;s7s8;s9;s12;s5;s10;s2s6;s16;;;s13s18;s3;s4;s5;s6s19;s2s15;s13s14;s9;s10;s11;s12;s16;s20;s7s14;s8s15;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;s30;s31;s32;/rC:-5.3099,1.0095,0;.8675,1.5027,0;-5.3187,2.0095,0;-4.4423,.5121,0;-5.8544,5.6884,0;;-4.4511,2.5173,0;-3.5748,1.0198,0;-5.8632,6.6883,0;-.8675,.4975,0;-3.5748,2.025,0;-6.7307,7.1858,0;-7.5983,6.678,0;-6.7219,5.1806,0;-.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;-10.3055,6.1952,0;.7807,-2.281,0;-9.3211,6.3708,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-4.1334,6.0057,0;1.1236,-1.3417,0;0,2.0104,0;-7.5983,5.6729,0;-5.2728,8.3357,0;-1.4629,-1.1481,0;-2.9892,3.6741,0;-7.3773,7.9486,0;1.2077,-.4429,0;-9.4967,7.3552,0;-5.5865,3.8489,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.4929,2.4782,0;-4.7622,.1278,0;-5.6801,5.2197,0;-.321,-.3833,0;-4.1335,2.9034,0;-3.4019,.5507,0;-5.3702,6.6049,0;-1.36,.5838,0;-3.082,1.9401,0;-6.4108,7.5701,0;-7.7711,7.1472,0;-7.0395,4.7945,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-10.3933,6.6874,0;-10.2177,5.7029,0;-10.7978,6.1074,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;-9.2333,5.8785,0;-7.364,2.0726,0;-7.207,1.221,0;-3.3038,-.1615,0;-3.9645,-.7214,0;-3.9661,6.4769,0;-3.809,5.6252,0;1.6161,-1.2553,0;-4.7808,8.425,0;-1.9551,-1.2359,0;-2.4975,3.7648,0;-7.2086,8.4193,0;1.6999,-.5306,0;-9.1143,7.6774,0;

Duplicates DB04263_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04263_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04263_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04263_p0.sdf

Formula	C₂₀H₄₀N₄O₁₀
MW	496.56
InChIKey	BRZYSWJRSDMWLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	14
HB_Donor	10
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-5.24
logP	-3.1212
PSA	248.39
MR	114.185
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.75166
PM7_Total_Energy_ev	-6694.34703
PM7_Electronic_Energy_ev	-65691.68436
PM7_Dipole_Debye	9.58065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.713
PM7_LUMO_Energy_ev	0.582
PM7_COSMO_Area_square_ang	461.23
PM7_COSMO_Volue_cubic_ang	584.62
PM7_Electron_Affinity_ev	-0.582
PM7_Ionization_Energy_ev	9.713
PM7_Energy_Gap_ev	10.295
PM7_Global_Hardness_ev	5.1475
PM7_Global_Softness_ev	0.1942690626517727
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-1.286875
PM7_Electrophilicity_ev	2.0246517969888296
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-diamino-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-amino-4,5-dihydroxy-6-[(1~{R})-1-hydroxyethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol
SMILES	C1C(C(C(C(C1N)OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(C(C(C(O3)C(C)O)O)O)N)N
Canonical_SMILES	CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H]([C@H](O)C)[C@H]([C@@H]([C@H]1N)O)O)N
InChI	1/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3
InChI_3D	1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1
AuxInfo	1/0/N:18,17,19,1,2,20,3,4,5,9,12,11,10,13,7,8,6,14,15,16,21,22,23,24,32,27,30,29,28,31,25,26,33,34/rA:74cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s3;s4;s5;s6;s7s8;s9;s12;s5;s10;s2s6;s16;;;s13s18;s3;s4;s5;s6s19;s2s15;s13s14;s9;s10;s11;s12;s16;s20;s7s14;s8s15;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;s30;s31;s32;/rC:-5.3099,1.0095,0;.8675,1.5027,0;-5.3187,2.0095,0;-4.4423,.5121,0;-5.8544,5.6884,0;;-4.4511,2.5173,0;-3.5748,1.0198,0;-5.8632,6.6883,0;-.8675,.4975,0;-3.5748,2.025,0;-6.7307,7.1858,0;-7.5983,6.678,0;-6.7219,5.1806,0;-.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;-10.3055,6.1952,0;.7807,-2.281,0;-9.3211,6.3708,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-4.1334,6.0057,0;1.1236,-1.3417,0;0,2.0104,0;-7.5983,5.6729,0;-5.2728,8.3357,0;-1.4629,-1.1481,0;-2.9892,3.6741,0;-7.3773,7.9486,0;1.2077,-.4429,0;-9.4967,7.3552,0;-5.5865,3.8489,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.4929,2.4782,0;-4.7622,.1278,0;-5.6801,5.2197,0;-.321,-.3833,0;-4.1335,2.9034,0;-3.4019,.5507,0;-5.3702,6.6049,0;-1.36,.5838,0;-3.082,1.9401,0;-6.4108,7.5701,0;-7.7711,7.1472,0;-7.0395,4.7945,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-10.3933,6.6874,0;-10.2177,5.7029,0;-10.7978,6.1074,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;-9.2333,5.8785,0;-7.364,2.0726,0;-7.207,1.221,0;-3.3038,-.1615,0;-3.9645,-.7214,0;-3.9661,6.4769,0;-3.809,5.6252,0;1.6161,-1.2553,0;-4.7808,8.425,0;-1.9551,-1.2359,0;-2.4975,3.7648,0;-7.2086,8.4193,0;1.6999,-.5306,0;-9.1143,7.6774,0;
Duplicates	DB04263_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04263_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04263_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04263_p0.sdf