CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13673_p0 (11449)

Formula C₁₈H₃₇N₅O₁₀

MW 483.52

InChIKey SKKLOUVUUNMCJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 15

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -7.07

logP -3.8235

PSA 288.4

MR 107.146

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.10072

PM7_Total_Energy_ev -6594.54129

PM7_Electronic_Energy_ev -64175.50254

PM7_Dipole_Debye 5.251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev 0.985

PM7_COSMO_Area_square_ang 429.6

PM7_COSMO_Volue_cubic_ang 554.84

PM7_Electron_Affinity_ev -0.985

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 10.609

PM7_Global_Hardness_ev 5.3045

PM7_Global_Softness_ev 0.18851918182675087

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -1.326125

PM7_Electrophilicity_ev 1.7587030115939297

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

SMILES C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)N)N

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

InChI 1/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2

InChI_3D 1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

AuxInfo 1/0/N:1,17,18,2,3,14,13,4,5,8,12,10,9,11,6,7,15,16,23,19,20,21,22,31,26,30,28,27,29,25,24,32,33/rA:70cCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s4;s5;s6s7;s10;s8;s12;s5;s9;s14;s13;s2;s3;s4;s5;s17;s13s16;s14s15;s8;s9;s10;s11;s12;s18;s6s15;s7s16;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;s30;s31;/rC:1.8737,5.0857,0;.8908,5.27,0;2.2111,4.1443,0;;-1.684,5.2848,0;.2387,4.505,0;1.5589,3.3794,0;-.8675,.4975,0;.8675,.4975,0;-2.6669,5.469,0;.5694,3.5559,0;-3.0042,6.4104,0;-.8675,1.5027,0;-2.3521,7.1754,0;-1.0318,6.0497,0;.8675,1.5027,0;-2.0063,8.1137,0;-2.5903,1.1954,0;1.5055,6.9085,0;3.3267,2.796,0;1.1236,-1.3417,0;-2.2986,3.6463,0;-1.6606,9.052,0;0,2.0104,0;-1.3625,6.9989,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.3923,5.177,0;-.4171,3.3919,0;-4.1198,7.7587,0;-3.5748,1.0198,0;-.3966,5.2774,0;1.2132,2.441,0;2.3667,5.1691,0;1.8782,5.5857,0;.46,5.5238,0;2.6456,4.3917,0;-.321,-.3833,0;-1.2532,5.031,0;-.1973,4.2602,0;1.9905,3.1268,0;-1.36,.5838,0;1.0376,.0273,0;-2.6713,4.969,0;.5664,3.0559,0;-3.4387,6.163,0;-1.0404,1.9719,0;-2.7836,7.4279,0;-.5959,6.2946,0;1.3597,1.4149,0;-1.5372,7.9408,0;-2.4755,8.2866,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.1878,7.2946,0;1.9987,6.9905,0;3.8197,2.8794,0;3.1524,2.3273,0;1.6161,-1.2553,0;.9521,-1.8113,0;-2.7918,3.5643,0;-1.981,3.2601,0;-1.1679,9.1369,0;-1.9805,9.4363,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.5666,4.7084,0;-.5927,2.9238,0;-4.6128,7.6753,0;-3.7449,.5497,0;

Duplicates DB13673_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13673_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13673_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13673_p0.sdf

Formula	C₁₈H₃₇N₅O₁₀
MW	483.52
InChIKey	SKKLOUVUUNMCJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	15
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-7.07
logP	-3.8235
PSA	288.4
MR	107.146
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.10072
PM7_Total_Energy_ev	-6594.54129
PM7_Electronic_Energy_ev	-64175.50254
PM7_Dipole_Debye	5.251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	0.985
PM7_COSMO_Area_square_ang	429.6
PM7_COSMO_Volue_cubic_ang	554.84
PM7_Electron_Affinity_ev	-0.985
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	10.609
PM7_Global_Hardness_ev	5.3045
PM7_Global_Softness_ev	0.18851918182675087
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-1.326125
PM7_Electrophilicity_ev	1.7587030115939297
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-amino-2-(aminomethyl)-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-diamino-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol
SMILES	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)N)N
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2N)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O
InChI	1/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2
InChI_3D	1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
AuxInfo	1/0/N:1,17,18,2,3,14,13,4,5,8,12,10,9,11,6,7,15,16,23,19,20,21,22,31,26,30,28,27,29,25,24,32,33/rA:70cCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s4;s5;s6s7;s10;s8;s12;s5;s9;s14;s13;s2;s3;s4;s5;s17;s13s16;s14s15;s8;s9;s10;s11;s12;s18;s6s15;s7s16;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;s30;s31;/rC:1.8737,5.0857,0;.8908,5.27,0;2.2111,4.1443,0;;-1.684,5.2848,0;.2387,4.505,0;1.5589,3.3794,0;-.8675,.4975,0;.8675,.4975,0;-2.6669,5.469,0;.5694,3.5559,0;-3.0042,6.4104,0;-.8675,1.5027,0;-2.3521,7.1754,0;-1.0318,6.0497,0;.8675,1.5027,0;-2.0063,8.1137,0;-2.5903,1.1954,0;1.5055,6.9085,0;3.3267,2.796,0;1.1236,-1.3417,0;-2.2986,3.6463,0;-1.6606,9.052,0;0,2.0104,0;-1.3625,6.9989,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.3923,5.177,0;-.4171,3.3919,0;-4.1198,7.7587,0;-3.5748,1.0198,0;-.3966,5.2774,0;1.2132,2.441,0;2.3667,5.1691,0;1.8782,5.5857,0;.46,5.5238,0;2.6456,4.3917,0;-.321,-.3833,0;-1.2532,5.031,0;-.1973,4.2602,0;1.9905,3.1268,0;-1.36,.5838,0;1.0376,.0273,0;-2.6713,4.969,0;.5664,3.0559,0;-3.4387,6.163,0;-1.0404,1.9719,0;-2.7836,7.4279,0;-.5959,6.2946,0;1.3597,1.4149,0;-1.5372,7.9408,0;-2.4755,8.2866,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.1878,7.2946,0;1.9987,6.9905,0;3.8197,2.8794,0;3.1524,2.3273,0;1.6161,-1.2553,0;.9521,-1.8113,0;-2.7918,3.5643,0;-1.981,3.2601,0;-1.1679,9.1369,0;-1.9805,9.4363,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.5666,4.7084,0;-.5927,2.9238,0;-4.6128,7.6753,0;-3.7449,.5497,0;
Duplicates	DB13673_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13673_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13673_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13673_p0.sdf