CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00452_p0 (466)

Formula C₂₃H₄₆N₆O₁₃

MW 614.65

InChIKey PGBHMTALBVVCIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 19

HB_Donor 13

HB_Acceptor 7

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -8.5

logP -4.6935

PSA 353.11

MR 135.106

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -543.35662

PM7_Total_Energy_ev -8401.29751

PM7_Electronic_Energy_ev -95539.10793

PM7_Dipole_Debye 8.45449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev 0.847

PM7_COSMO_Area_square_ang 497.33

PM7_COSMO_Volue_cubic_ang 713.23

PM7_Electron_Affinity_ev -0.847

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 10.114

PM7_Global_Hardness_ev 5.057

PM7_Global_Softness_ev 0.19774569903104608

PM7_Chemical_Potential_ev -4.21

PM7_Electronigativity_ev 4.21

PM7_Back_Donation_Energy_ev -1.26425

PM7_Electrophilicity_ev 1.7524322720980818

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

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

InChI 1/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2

InChI_3D 1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

AuxInfo 1/0/N:1,21,22,23,2,3,15,16,17,4,5,6,11,12,8,9,14,7,13,10,18,19,20,28,29,24,25,26,27,39,33,36,37,34,35,38,30,31,32,40,42,41/rA:88cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s5;s6s7;s8;s9;;s13;s11;s12;s13;s4;s5;s14;s15;s16;s17;s2;s3;s4;s5;s21;s22;s15s18;s16s19;s17s20;s6;s8;s9;s11;s12;s14;s23;s7s18;s10s20;s13s19;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-1.5297,9.2596,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-1.1312,10.1768,0;-3.5748,2.025,0;.8675,.4975,0;-1.7216,10.9839,0;-1.537,5.7919,0;-2.5217,5.6092,0;.8675,1.5027,0;-2.7206,10.8728,0;-1.062,4.912,0;-.8675,1.5027,0;-2.5288,9.1484,0;-2.6546,4.6165,0;1.2132,2.441,0;-4.4196,11.2925,0;.3806,5.9026,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;.1716,8.8499,0;1.5589,3.3794,0;-5.3904,11.5323,0;0,2.0104,0;-3.1293,9.9545,0;-1.7479,4.1838,0;-5.5865,3.8489,0;1.1236,-1.3417,0;.078,11.4418,0;2.5912,.7997,0;-2.2126,12.6637,0;-4.271,5.6574,0;1.205,6.4687,0;-1.852,1.3271,0;-2.9892,3.6741,0;-2.0329,7.4702,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-1.5611,8.7606,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-.7147,9.9001,0;-3.082,1.9401,0;1.0376,.0273,0;-1.2731,11.205,0;-1.0747,5.9825,0;-2.5606,6.1077,0;1.3597,1.4149,0;-2.6878,11.3717,0;-.7366,4.5323,0;-1.0404,1.9719,0;-2.976,8.9247,0;-3.1406,4.7339,0;1.6824,2.2682,0;.744,2.6139,0;-4.5395,10.8071,0;-4.2997,11.7779,0;.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;2.0517,3.4643,0;1.239,3.7637,0;-5.7369,11.1719,0;-5.5292,12.0126,0;-5.4192,4.3201,0;.9521,-1.8113,0;.5637,11.3234,0;2.9122,.4164,0;-1.8671,13.0251,0;-4.509,6.0972,0;1.6562,6.2533,0;

Duplicates DB00452_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00452_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00452_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00452_p0.sdf

Formula	C₂₃H₄₆N₆O₁₃
MW	614.65
InChIKey	PGBHMTALBVVCIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	19
HB_Donor	13
HB_Acceptor	7
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-8.5
logP	-4.6935
PSA	353.11
MR	135.106
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-543.35662
PM7_Total_Energy_ev	-8401.29751
PM7_Electronic_Energy_ev	-95539.10793
PM7_Dipole_Debye	8.45449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	0.847
PM7_COSMO_Area_square_ang	497.33
PM7_COSMO_Volue_cubic_ang	713.23
PM7_Electron_Affinity_ev	-0.847
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	10.114
PM7_Global_Hardness_ev	5.057
PM7_Global_Softness_ev	0.19774569903104608
PM7_Chemical_Potential_ev	-4.21
PM7_Electronigativity_ev	4.21
PM7_Back_Donation_Energy_ev	-1.26425
PM7_Electrophilicity_ev	1.7524322720980818
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-amino-2-(aminomethyl)-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2-[(2~{S},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol
SMILES	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)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)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1N)O)O)N
InChI	1/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2
InChI_3D	1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
AuxInfo	1/0/N:1,21,22,23,2,3,15,16,17,4,5,6,11,12,8,9,14,7,13,10,18,19,20,28,29,24,25,26,27,39,33,36,37,34,35,38,30,31,32,40,42,41/rA:88cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s5;s6s7;s8;s9;;s13;s11;s12;s13;s4;s5;s14;s15;s16;s17;s2;s3;s4;s5;s21;s22;s15s18;s16s19;s17s20;s6;s8;s9;s11;s12;s14;s23;s7s18;s10s20;s13s19;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-1.5297,9.2596,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-1.1312,10.1768,0;-3.5748,2.025,0;.8675,.4975,0;-1.7216,10.9839,0;-1.537,5.7919,0;-2.5217,5.6092,0;.8675,1.5027,0;-2.7206,10.8728,0;-1.062,4.912,0;-.8675,1.5027,0;-2.5288,9.1484,0;-2.6546,4.6165,0;1.2132,2.441,0;-4.4196,11.2925,0;.3806,5.9026,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;.1716,8.8499,0;1.5589,3.3794,0;-5.3904,11.5323,0;0,2.0104,0;-3.1293,9.9545,0;-1.7479,4.1838,0;-5.5865,3.8489,0;1.1236,-1.3417,0;.078,11.4418,0;2.5912,.7997,0;-2.2126,12.6637,0;-4.271,5.6574,0;1.205,6.4687,0;-1.852,1.3271,0;-2.9892,3.6741,0;-2.0329,7.4702,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-1.5611,8.7606,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-.7147,9.9001,0;-3.082,1.9401,0;1.0376,.0273,0;-1.2731,11.205,0;-1.0747,5.9825,0;-2.5606,6.1077,0;1.3597,1.4149,0;-2.6878,11.3717,0;-.7366,4.5323,0;-1.0404,1.9719,0;-2.976,8.9247,0;-3.1406,4.7339,0;1.6824,2.2682,0;.744,2.6139,0;-4.5395,10.8071,0;-4.2997,11.7779,0;.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;2.0517,3.4643,0;1.239,3.7637,0;-5.7369,11.1719,0;-5.5292,12.0126,0;-5.4192,4.3201,0;.9521,-1.8113,0;.5637,11.3234,0;2.9122,.4164,0;-1.8671,13.0251,0;-4.509,6.0972,0;1.6562,6.2533,0;
Duplicates	DB00452_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00452_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00452_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00452_p0.sdf