CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190395_p0 (104453)

Formula C₁₂H₂₆N₄O₅

MW 306.36

InChIKey QBWLTQZEVUXXSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 7

HB_Acceptor 3

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.2

logP -1.2852

PSA 183.23

MR 72.055

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.81385

PM7_Total_Energy_ev -4046.60811

PM7_Electronic_Energy_ev -31615.9163

PM7_Dipole_Debye 3.96001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev 1.225

PM7_COSMO_Area_square_ang 308.9

PM7_COSMO_Volue_cubic_ang 369.87

PM7_Electron_Affinity_ev -1.225

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 10.893

PM7_Global_Hardness_ev 5.4465

PM7_Global_Softness_ev 0.18360414945377765

PM7_Chemical_Potential_ev -4.2215

PM7_Electronigativity_ev 4.2215

PM7_Back_Donation_Energy_ev -1.361625

PM7_Electrophilicity_ev 1.6360104883870374

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

SMILES C1C(C(C(C(C1N)OC2C(CC(C(O2)CN)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[C@@H]1O)N

InChI 1/C12H26N4O5/c13-3-8-7(17)2-6(16)12(20-8)21-11-5(15)1-4(14)9(18)10(11)19/h4-12,17-19H,1-3,13-16H2

InChI_3D 1S/C12H26N4O5/c13-3-8-7(17)2-6(16)12(20-8)21-11-5(15)1-4(14)9(18)10(11)19/h4-12,17-19H,1-3,13-16H2/t4-,5+,6-,7+,8-,9+,10-,11-,12-/m1/s1

AuxInfo 1/0/N:1,2,12,3,4,5,6,10,7,9,8,11,16,13,14,15,18,19,20,17,21/rA:47cCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s7s8;s6;s5;s10;s3;s4;s5;s12;s10s11;s6;s7;s9;s8s11;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:-5.3099,1.0095,0;;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-3.5748,2.025,0;.8675,1.5027,0;-.8675,1.5027,0;1.2132,2.441,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;1.5589,3.3794,0;0,2.0104,0;2.5912,.7997,0;-5.5865,3.8489,0;-2.9892,3.6741,0;-1.852,1.3271,0;-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;1.0376,.0273,0;-4.1335,2.9034,0;-3.4019,.5507,0;-3.082,1.9401,0;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;-3.3038,-.1615,0;-3.9645,-.7214,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.0517,3.4643,0;1.239,3.7637,0;2.9122,.4164,0;-5.4192,4.3201,0;-2.4975,3.7648,0;

Duplicates ChEBI190395_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190395_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190395_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190395_p0.sdf

Formula	C₁₂H₂₆N₄O₅
MW	306.36
InChIKey	QBWLTQZEVUXXSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	7
HB_Acceptor	3
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.2
logP	-1.2852
PSA	183.23
MR	72.055
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.81385
PM7_Total_Energy_ev	-4046.60811
PM7_Electronic_Energy_ev	-31615.9163
PM7_Dipole_Debye	3.96001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	1.225
PM7_COSMO_Area_square_ang	308.9
PM7_COSMO_Volue_cubic_ang	369.87
PM7_Electron_Affinity_ev	-1.225
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	10.893
PM7_Global_Hardness_ev	5.4465
PM7_Global_Softness_ev	0.18360414945377765
PM7_Chemical_Potential_ev	-4.2215
PM7_Electronigativity_ev	4.2215
PM7_Back_Donation_Energy_ev	-1.361625
PM7_Electrophilicity_ev	1.6360104883870374
OPENEYE_Name	(1~{S},2~{R},3~{R},4~{S},6~{R})-4,6-diamino-3-[(2~{R},3~{R},5~{S},6~{R})-3-amino-6-(aminomethyl)-5-hydroxy-tetrahydropyran-2-yl]oxy-cyclohexane-1,2-diol
SMILES	C1C(C(C(C(C1N)OC2C(CC(C(O2)CN)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[C@@H]1O)N
InChI	1/C12H26N4O5/c13-3-8-7(17)2-6(16)12(20-8)21-11-5(15)1-4(14)9(18)10(11)19/h4-12,17-19H,1-3,13-16H2
InChI_3D	1S/C12H26N4O5/c13-3-8-7(17)2-6(16)12(20-8)21-11-5(15)1-4(14)9(18)10(11)19/h4-12,17-19H,1-3,13-16H2/t4-,5+,6-,7+,8-,9+,10-,11-,12-/m1/s1
AuxInfo	1/0/N:1,2,12,3,4,5,6,10,7,9,8,11,16,13,14,15,18,19,20,17,21/rA:47cCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s7s8;s6;s5;s10;s3;s4;s5;s12;s10s11;s6;s7;s9;s8s11;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:-5.3099,1.0095,0;;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-3.5748,2.025,0;.8675,1.5027,0;-.8675,1.5027,0;1.2132,2.441,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;1.5589,3.3794,0;0,2.0104,0;2.5912,.7997,0;-5.5865,3.8489,0;-2.9892,3.6741,0;-1.852,1.3271,0;-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;1.0376,.0273,0;-4.1335,2.9034,0;-3.4019,.5507,0;-3.082,1.9401,0;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;-3.3038,-.1615,0;-3.9645,-.7214,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.0517,3.4643,0;1.239,3.7637,0;2.9122,.4164,0;-5.4192,4.3201,0;-2.4975,3.7648,0;
Duplicates	ChEBI190395_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190395_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190395_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190395_p0.sdf