CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04728_p0 (5058)

Formula C₂₉H₅₅N₅O₁₈

MW 761.78

InChIKey DBLVDAUGBTYDFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 111

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 23

ONatoms 23

HB_Donor 15

HB_Acceptor 10

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 23

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -9

logP -6.5068

PSA 406.24

MR 164.782

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -755.53987

PM7_Total_Energy_ev -10549.84539

PM7_Electronic_Energy_ev -130789.48023

PM7_Dipole_Debye 9.27222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.676

PM7_LUMO_Energy_ev 0.561

PM7_COSMO_Area_square_ang 615.77

PM7_COSMO_Volue_cubic_ang 878.98

PM7_Electron_Affinity_ev -0.561

PM7_Ionization_Energy_ev 9.676

PM7_Energy_Gap_ev 10.237

PM7_Global_Hardness_ev 5.1185

PM7_Global_Softness_ev 0.19536973722770343

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -1.279625

PM7_Electrophilicity_ev 2.02899347953502

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

SMILES C1C(C(C(C(C1N)OC2C(CC(C(O2)CO)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)OC5C(C(C(C(O5)CO)O)O)O)O)N)O)O)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[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H](C[C@H]1N)O)N

InChI 1/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2

InChI_3D 1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1

AuxInfo 1/0/N:1,2,26,27,28,29,3,4,5,7,20,18,19,21,6,8,13,10,11,16,17,9,14,15,12,22,23,24,25,34,30,31,32,33,46,47,48,39,40,43,41,42,44,45,37,35,36,38,49,51,52,50/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;s2;s3;s4;s6;;s8s9;s11;s10;;s11;s15;s7;s13;s14;s15;s5;s6;s16;s17;s20;s18;s19;s21;s3;s4;s5;s6;s26;s18s22;s19s24;s20s23;s21s25;s7;s8;s10;s11;s13;s16;s17;s27;s28;s29;s9s22;s12s25;s15s23;s14s24;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;/rC:-5.3099,1.0095,0;;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-1.5297,9.2596,0;.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-1.1312,10.1768,0;-2.6902,15.3474,0;-3.5748,2.025,0;-1.697,15.4638,0;-1.7216,10.9839,0;-1.537,5.7919,0;-3.0913,14.4313,0;-2.5217,5.6092,0;.8675,1.5027,0;-1.0988,14.656,0;-2.7206,10.8728,0;-1.062,4.912,0;-.8675,1.5027,0;-2.5288,9.1484,0;-2.4931,13.6235,0;-2.6546,4.6165,0;-4.4196,11.2925,0;1.4725,3.1448,0;.3646,13.6963,0;.3806,5.9026,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;.1716,8.8499,0;-5.3904,11.5323,0;0,2.0104,0;-1.4938,13.7317,0;-3.1293,9.9545,0;-1.7479,4.1838,0;2.5912,.7997,0;-5.5865,3.8489,0;.078,11.4418,0;-4.3916,15.757,0;-2.1978,17.1406,0;-4.2968,13.1627,0;-4.271,5.6574,0;1.8182,4.0831,0;1.2008,13.1479,0;1.205,6.4687,0;-1.852,1.3271,0;-2.9892,3.6741,0;-2.0329,7.4702,0;-2.2126,12.6637,0;-5.4786,.5388,0;-5.8029,1.093,0;.321,-.3833,0;-.321,-.3833,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-1.5611,8.7606,0;1.0376,.0273,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.7147,9.9001,0;-2.6603,15.8465,0;-3.082,1.9401,0;-1.2498,15.6875,0;-1.2731,11.205,0;-1.0747,5.9825,0;-3.5078,14.708,0;-2.5606,6.1077,0;1.3597,1.4149,0;-.7555,15.0194,0;-2.6878,11.3717,0;-.7366,4.5323,0;-1.0404,1.9719,0;-2.976,8.9247,0;-2.941,13.4011,0;-3.1406,4.7339,0;-4.5395,10.8071,0;-4.2997,11.7779,0;1.0033,3.3177,0;1.9417,2.9719,0;.6388,14.1144,0;.0904,13.2782,0;.6637,5.4904,0;.0976,6.3148,0;-7.364,2.0726,0;-7.207,1.221,0;-3.3038,-.1615,0;-3.9645,-.7214,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.516,9.2123,0;.3133,8.3703,0;-5.7369,11.1719,0;-5.5292,12.0126,0;2.9122,.4164,0;-5.4192,4.3201,0;.5637,11.3234,0;-4.5333,16.2365,0;-1.8544,17.5041,0;-4.7829,13.2797,0;-4.509,6.0972,0;1.4983,4.4674,0;1.6474,13.3729,0;1.6562,6.2533,0;

Duplicates DB04728_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04728_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04728_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04728_p0.sdf

Formula	C₂₉H₅₅N₅O₁₈
MW	761.78
InChIKey	DBLVDAUGBTYDFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	111
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	23
ONatoms	23
HB_Donor	15
HB_Acceptor	10
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	23
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-9
logP	-6.5068
PSA	406.24
MR	164.782
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-755.53987
PM7_Total_Energy_ev	-10549.84539
PM7_Electronic_Energy_ev	-130789.48023
PM7_Dipole_Debye	9.27222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.676
PM7_LUMO_Energy_ev	0.561
PM7_COSMO_Area_square_ang	615.77
PM7_COSMO_Volue_cubic_ang	878.98
PM7_Electron_Affinity_ev	-0.561
PM7_Ionization_Energy_ev	9.676
PM7_Energy_Gap_ev	10.237
PM7_Global_Hardness_ev	5.1185
PM7_Global_Softness_ev	0.19536973722770343
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-1.279625
PM7_Electrophilicity_ev	2.02899347953502
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{R},5~{R},6~{R})-5-amino-2-(aminomethyl)-6-[(2~{R},3~{S},4~{R},5~{S})-5-[(1~{R},2~{R},3~{S},5~{R},6~{S})-3,5-diamino-2-[(2~{S},3~{R},5~{S},6~{R})-3-amino-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-4-hydroxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1C(C(C(C(C1N)OC2C(CC(C(O2)CO)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)OC5C(C(C(C(O5)CO)O)O)O)O)N)O)O)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[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H](C[C@H]1N)O)N
InChI	1/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2
InChI_3D	1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1
AuxInfo	1/0/N:1,2,26,27,28,29,3,4,5,7,20,18,19,21,6,8,13,10,11,16,17,9,14,15,12,22,23,24,25,34,30,31,32,33,46,47,48,39,40,43,41,42,44,45,37,35,36,38,49,51,52,50/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;s2;s3;s4;s6;;s8s9;s11;s10;;s11;s15;s7;s13;s14;s15;s5;s6;s16;s17;s20;s18;s19;s21;s3;s4;s5;s6;s26;s18s22;s19s24;s20s23;s21s25;s7;s8;s10;s11;s13;s16;s17;s27;s28;s29;s9s22;s12s25;s15s23;s14s24;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;/rC:-5.3099,1.0095,0;;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-1.5297,9.2596,0;.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-1.1312,10.1768,0;-2.6902,15.3474,0;-3.5748,2.025,0;-1.697,15.4638,0;-1.7216,10.9839,0;-1.537,5.7919,0;-3.0913,14.4313,0;-2.5217,5.6092,0;.8675,1.5027,0;-1.0988,14.656,0;-2.7206,10.8728,0;-1.062,4.912,0;-.8675,1.5027,0;-2.5288,9.1484,0;-2.4931,13.6235,0;-2.6546,4.6165,0;-4.4196,11.2925,0;1.4725,3.1448,0;.3646,13.6963,0;.3806,5.9026,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;.1716,8.8499,0;-5.3904,11.5323,0;0,2.0104,0;-1.4938,13.7317,0;-3.1293,9.9545,0;-1.7479,4.1838,0;2.5912,.7997,0;-5.5865,3.8489,0;.078,11.4418,0;-4.3916,15.757,0;-2.1978,17.1406,0;-4.2968,13.1627,0;-4.271,5.6574,0;1.8182,4.0831,0;1.2008,13.1479,0;1.205,6.4687,0;-1.852,1.3271,0;-2.9892,3.6741,0;-2.0329,7.4702,0;-2.2126,12.6637,0;-5.4786,.5388,0;-5.8029,1.093,0;.321,-.3833,0;-.321,-.3833,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-1.5611,8.7606,0;1.0376,.0273,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.7147,9.9001,0;-2.6603,15.8465,0;-3.082,1.9401,0;-1.2498,15.6875,0;-1.2731,11.205,0;-1.0747,5.9825,0;-3.5078,14.708,0;-2.5606,6.1077,0;1.3597,1.4149,0;-.7555,15.0194,0;-2.6878,11.3717,0;-.7366,4.5323,0;-1.0404,1.9719,0;-2.976,8.9247,0;-2.941,13.4011,0;-3.1406,4.7339,0;-4.5395,10.8071,0;-4.2997,11.7779,0;1.0033,3.3177,0;1.9417,2.9719,0;.6388,14.1144,0;.0904,13.2782,0;.6637,5.4904,0;.0976,6.3148,0;-7.364,2.0726,0;-7.207,1.221,0;-3.3038,-.1615,0;-3.9645,-.7214,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.516,9.2123,0;.3133,8.3703,0;-5.7369,11.1719,0;-5.5292,12.0126,0;2.9122,.4164,0;-5.4192,4.3201,0;.5637,11.3234,0;-4.5333,16.2365,0;-1.8544,17.5041,0;-4.7829,13.2797,0;-4.509,6.0972,0;1.4983,4.4674,0;1.6474,13.3729,0;1.6562,6.2533,0;
Duplicates	DB04728_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04728_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04728_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04728_p0.sdf