CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182400_p0 (97534)

Formula C₁₈H₃₄N₄O₁₁

MW 482.49

InChIKey HBCRCLMAIDWUSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 15

HB_Donor 10

HB_Acceptor 7

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -6.69

logP -4.2836

PSA 279.45

MR 104.638

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.78191

PM7_Total_Energy_ev -6662.68072

PM7_Electronic_Energy_ev -63176.44394

PM7_Dipole_Debye 4.42709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.013

PM7_LUMO_Energy_ev 0.495

PM7_COSMO_Area_square_ang 425.23

PM7_COSMO_Volue_cubic_ang 546.28

PM7_Electron_Affinity_ev -0.495

PM7_Ionization_Energy_ev 10.013

PM7_Energy_Gap_ev 10.508

PM7_Global_Hardness_ev 5.254

PM7_Global_Softness_ev 0.1903311762466692

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.3135

PM7_Electrophilicity_ev 2.15531794822992

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R},6~{S})-5-amino-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]-3,4-dihydroxy-tetrahydropyran-2-carbaldehyde

SMILES C(=O)C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)N)O)O

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](C=O)[C@H]([C@@H]([C@H]2N)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O

InChI 1/C18H34N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h3-18,23,25-29H,1-2,19-22H2

InChI_3D 1S/C18H34N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h3-18,23,25-29H,1-2,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

AuxInfo 1/0/N:2,18,1,4,5,15,3,6,7,11,8,13,12,14,9,10,16,17,19,20,21,22,31,23,27,26,29,28,30,24,25,32,33/rA:67cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;;s3;s4;s5;s6;s6;s7s8;s9s10;s11;s7;s12;s15;s4;s5;s6;s7;d1;s3s16;s15s17;s8;s11;s12;s13;s14;s18;s9s16;s10s17;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;/rC:1.2132,2.441,0;-4.4423,2.5225,0;.8675,1.5027,0;-3.5748,2.025,0;-5.3098,2.025,0;-6.5753,-3.2669,0;-.8675,.4975,0;.8675,.4975,0;-3.5748,1.0198,0;-5.3098,1.0198,0;-5.5924,-3.4512,0;-6.9127,-2.3255,0;;-4.4423,.5121,0;-4.9402,-2.6863,0;-.8675,1.5027,0;-6.2605,-1.5606,0;-3.8286,-4.0378,0;-2.9794,3.6707,0;-7.0335,1.7228,0;-8.3008,-3.5589,0;-1.4629,-1.1481,0;2.1987,2.6108,0;0,2.0104,0;-5.271,-1.7371,0;2.5912,.7997,0;-6.207,-5.0897,0;-8.0283,-.9772,0;1.1236,-1.3417,0;-3.3148,-.8262,0;-3.1934,-4.8102,0;-1.852,1.3271,0;-5.9148,-.6223,0;.8933,2.8253,0;-4.7633,2.9059,0;-4.1213,2.9059,0;1.3597,1.4149,0;-3.0823,1.9387,0;-5.4799,2.4952,0;-6.5797,-3.7669,0;-1.36,.5838,0;1.0376,.0273,0;-3.4019,.5507,0;-5.802,1.1076,0;-5.1616,-3.705,0;-7.3471,-2.5729,0;-.321,-.3833,0;-4.7644,.1298,0;-4.5043,-2.4414,0;-1.0404,1.9719,0;-6.692,-1.308,0;-4.2147,-4.3554,0;-3.4424,-3.7202,0;-2.4872,3.7584,0;-3.3016,4.0531,0;-7.2049,1.2531,0;-7.3545,2.1062,0;-8.6195,-3.1737,0;-8.475,-4.0276,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.9122,.4164,0;-5.8894,-5.4758,0;-8.5213,-1.0606,0;.9521,-1.8113,0;-3.4848,-1.2964,0;-3.369,-5.2783,0;

Duplicates ChEBI182400_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182400_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182400_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182400_p0.sdf

Formula	C₁₈H₃₄N₄O₁₁
MW	482.49
InChIKey	HBCRCLMAIDWUSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	15
HB_Donor	10
HB_Acceptor	7
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-6.69
logP	-4.2836
PSA	279.45
MR	104.638
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.78191
PM7_Total_Energy_ev	-6662.68072
PM7_Electronic_Energy_ev	-63176.44394
PM7_Dipole_Debye	4.42709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.013
PM7_LUMO_Energy_ev	0.495
PM7_COSMO_Area_square_ang	425.23
PM7_COSMO_Volue_cubic_ang	546.28
PM7_Electron_Affinity_ev	-0.495
PM7_Ionization_Energy_ev	10.013
PM7_Energy_Gap_ev	10.508
PM7_Global_Hardness_ev	5.254
PM7_Global_Softness_ev	0.1903311762466692
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.3135
PM7_Electrophilicity_ev	2.15531794822992
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R},6~{S})-5-amino-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]-3,4-dihydroxy-tetrahydropyran-2-carbaldehyde
SMILES	C(=O)C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)N)O)O
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](C=O)[C@H]([C@@H]([C@H]2N)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O
InChI	1/C18H34N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h3-18,23,25-29H,1-2,19-22H2
InChI_3D	1S/C18H34N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h3-18,23,25-29H,1-2,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
AuxInfo	1/0/N:2,18,1,4,5,15,3,6,7,11,8,13,12,14,9,10,16,17,19,20,21,22,31,23,27,26,29,28,30,24,25,32,33/rA:67cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;;s3;s4;s5;s6;s6;s7s8;s9s10;s11;s7;s12;s15;s4;s5;s6;s7;d1;s3s16;s15s17;s8;s11;s12;s13;s14;s18;s9s16;s10s17;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;/rC:1.2132,2.441,0;-4.4423,2.5225,0;.8675,1.5027,0;-3.5748,2.025,0;-5.3098,2.025,0;-6.5753,-3.2669,0;-.8675,.4975,0;.8675,.4975,0;-3.5748,1.0198,0;-5.3098,1.0198,0;-5.5924,-3.4512,0;-6.9127,-2.3255,0;;-4.4423,.5121,0;-4.9402,-2.6863,0;-.8675,1.5027,0;-6.2605,-1.5606,0;-3.8286,-4.0378,0;-2.9794,3.6707,0;-7.0335,1.7228,0;-8.3008,-3.5589,0;-1.4629,-1.1481,0;2.1987,2.6108,0;0,2.0104,0;-5.271,-1.7371,0;2.5912,.7997,0;-6.207,-5.0897,0;-8.0283,-.9772,0;1.1236,-1.3417,0;-3.3148,-.8262,0;-3.1934,-4.8102,0;-1.852,1.3271,0;-5.9148,-.6223,0;.8933,2.8253,0;-4.7633,2.9059,0;-4.1213,2.9059,0;1.3597,1.4149,0;-3.0823,1.9387,0;-5.4799,2.4952,0;-6.5797,-3.7669,0;-1.36,.5838,0;1.0376,.0273,0;-3.4019,.5507,0;-5.802,1.1076,0;-5.1616,-3.705,0;-7.3471,-2.5729,0;-.321,-.3833,0;-4.7644,.1298,0;-4.5043,-2.4414,0;-1.0404,1.9719,0;-6.692,-1.308,0;-4.2147,-4.3554,0;-3.4424,-3.7202,0;-2.4872,3.7584,0;-3.3016,4.0531,0;-7.2049,1.2531,0;-7.3545,2.1062,0;-8.6195,-3.1737,0;-8.475,-4.0276,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.9122,.4164,0;-5.8894,-5.4758,0;-8.5213,-1.0606,0;.9521,-1.8113,0;-3.4848,-1.2964,0;-3.369,-5.2783,0;
Duplicates	ChEBI182400_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182400_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182400_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182400_p0.sdf