CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04808_p0 (5138)

Formula C₁₂H₂₆N₄O₆

MW 322.36

InChIKey SYJXFKPQNSDJLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -5.33

logP -2.3144

PSA 203.46

MR 73.2168

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.6986

PM7_Total_Energy_ev -4341.88354

PM7_Electronic_Energy_ev -34245.73831

PM7_Dipole_Debye 5.93646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev 1

PM7_COSMO_Area_square_ang 315.48

PM7_COSMO_Volue_cubic_ang 380.05

PM7_Electron_Affinity_ev -1

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 10.734

PM7_Global_Hardness_ev 5.367

PM7_Global_Softness_ev 0.1863238308179616

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -1.34175

PM7_Electrophilicity_ev 1.7766619154089809

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-2,3-dihydroxy-cyclohexoxy]tetrahydropyran-3,4-diol

SMILES C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)O)O)N

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

InChI 1/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2

InChI_3D 1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

AuxInfo 1/0/N:1,12,2,3,10,4,5,9,7,8,6,11,16,13,14,15,18,21,19,20,17,22/rA:48cCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;s9;s4;s10;s2;s3;s4;s12;s10s11;s5;s7;s8;s9;s6s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-3.5748,2.025,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.2132,2.441,0;-7.0397,1.6921,0;-3.3108,-.8229,0;-1.4629,-1.1481,0;1.5589,3.3794,0;0,2.0104,0;-5.5865,3.8489,0;1.1236,-1.3417,0;-2.9892,3.6741,0;2.5912,.7997,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-3.082,1.9401,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;-7.364,2.0726,0;-7.207,1.221,0;-2.8189,-.7336,0;-3.4795,-1.2936,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.0517,3.4643,0;1.239,3.7637,0;-5.4192,4.3201,0;.9521,-1.8113,0;-2.4975,3.7648,0;2.9122,.4164,0;

Duplicates DB04808_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04808_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04808_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04808_p0.sdf

Formula	C₁₂H₂₆N₄O₆
MW	322.36
InChIKey	SYJXFKPQNSDJLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-5.33
logP	-2.3144
PSA	203.46
MR	73.2168
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.6986
PM7_Total_Energy_ev	-4341.88354
PM7_Electronic_Energy_ev	-34245.73831
PM7_Dipole_Debye	5.93646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	1
PM7_COSMO_Area_square_ang	315.48
PM7_COSMO_Volue_cubic_ang	380.05
PM7_Electron_Affinity_ev	-1
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	10.734
PM7_Global_Hardness_ev	5.367
PM7_Global_Softness_ev	0.1863238308179616
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-1.34175
PM7_Electrophilicity_ev	1.7766619154089809
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-2,3-dihydroxy-cyclohexoxy]tetrahydropyran-3,4-diol
SMILES	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)O)O)N
Canonical_SMILES	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O)N)[C@@H]([C@H]([C@@H]1O)O)N
InChI	1/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2
InChI_3D	1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
AuxInfo	1/0/N:1,12,2,3,10,4,5,9,7,8,6,11,16,13,14,15,18,21,19,20,17,22/rA:48cCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;s9;s4;s10;s2;s3;s4;s12;s10s11;s5;s7;s8;s9;s6s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-3.5748,2.025,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.2132,2.441,0;-7.0397,1.6921,0;-3.3108,-.8229,0;-1.4629,-1.1481,0;1.5589,3.3794,0;0,2.0104,0;-5.5865,3.8489,0;1.1236,-1.3417,0;-2.9892,3.6741,0;2.5912,.7997,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-3.082,1.9401,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;-7.364,2.0726,0;-7.207,1.221,0;-2.8189,-.7336,0;-3.4795,-1.2936,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.0517,3.4643,0;1.239,3.7637,0;-5.4192,4.3201,0;.9521,-1.8113,0;-2.4975,3.7648,0;2.9122,.4164,0;
Duplicates	DB04808_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04808_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04808_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04808_p0.sdf