CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180459 (96305)

Formula C₁₁H₁₈N₃O₈

MW 320.28

InChIKey CFMYXEVWODSLAX-GBCMUUJENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5.57

logP -4.3386

PSA 189.92

MR 73.7766

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.63114

PM7_Total_Energy_ev -4509.18661

PM7_Electronic_Energy_ev -35337.807

PM7_Dipole_Debye 6.04985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.771

PM7_LUMO_Energy_ev -3.802

PM7_COSMO_Area_square_ang 263.65

PM7_COSMO_Volue_cubic_ang 317.6

PM7_Electron_Affinity_ev 3.802

PM7_Ionization_Energy_ev 13.771

PM7_Energy_Gap_ev 9.969

PM7_Global_Hardness_ev 4.9845

PM7_Global_Softness_ev 0.20062192797672784

PM7_Chemical_Potential_ev -8.7865

PM7_Electronigativity_ev 8.7865

PM7_Back_Donation_Energy_ev -1.246125

PM7_Electrophilicity_ev 7.744265447888454

OPENEYE_Name [(1~{R},5~{R},6~{R},7~{R},9~{S},11~{S},12~{R},13~{S},14~{S})-5,9,12,13,14-pentahydroxy-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradecan-3-ylidene]ammonium

SMILES C1(=[NH2+])NC(C2C3C(C4C(C2(N1)C(C(O3)(O4)O)O)O)(CO)O)O

Canonical_SMILES OC[C@@]1(O)[C@H]2O[C@]3(O[C@@H]1[C@H]1[C@@]([C@H]2O)([C@@H]3O)NC(=[NH2])N[C@@H]1O)O

InChI 1/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/p+1/fC11H18N3O8/h13-14H,12H2/q+1

InChI_3D 1S/C11H18N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,13-20H,1,12H2/t2-,3+,4-,5+,6-,7+,9+,10-,11+/m1/s1

AuxInfo 1/1/N:11,2,5,3,4,7,6,1,9,8,10,14,12,13,22,17,19,18,20,21,15,16/F:m/rA:40cCCCCCCCCCCCNNN+OOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s2;s2s5s6;s3s4;s6;s9;s1s7;s1s8;d1;s3s10;s4s10;s5;s6;s7;s9;s10;s11;s2;s3;s4;s5;s6;s7;s11;s11;s12;s13;s14;s14;s17;s18;s19;s20;s21;s22;/rC:.0085,-1.0859,0;1.8764,.0148,0;2.8633,.4183,0;3.5951,-1.5772,0;2.6007,-1.9717,0;2.8708,-1.3129,0;.9369,.5473,0;1.885,-1.0711,0;3.5985,-.4509,0;3.8107,-.9713,0;4.5578,1.0128,0;;.9541,-1.6244,0;-1.501,-1.9713,0;3.8165,.0851,0;4.6578,-1.8745,0;3.0586,-2.8607,0;3.9655,-2.6782,0;.2895,1.3094,0;4.5563,-.7384,0;5.4398,-.3321,0;5.1059,1.8491,0;1.4454,-.2386,0;2.8503,.9181,0;3.6213,-2.0765,0;2.1807,-2.243,0;2.6019,-1.7345,0;1.2556,.9326,0;4.1396,1.2868,0;4.976,.7387,0;-.4346,.2472,0;.9587,-2.1244,0;-1.4976,-2.4713,0;-1.9357,-1.7243,0;2.7881,-3.2812,0;3.784,-3.1442,0;-.2024,1.2196,0;4.9202,-.3955,0;5.8307,-.6438,0;4.8808,2.2956,0;

Duplicates ChEBI180459

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180459.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180459.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180459.sdf

Formula	C₁₁H₁₈N₃O₈
MW	320.28
InChIKey	CFMYXEVWODSLAX-GBCMUUJENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5.57
logP	-4.3386
PSA	189.92
MR	73.7766
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.63114
PM7_Total_Energy_ev	-4509.18661
PM7_Electronic_Energy_ev	-35337.807
PM7_Dipole_Debye	6.04985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.771
PM7_LUMO_Energy_ev	-3.802
PM7_COSMO_Area_square_ang	263.65
PM7_COSMO_Volue_cubic_ang	317.6
PM7_Electron_Affinity_ev	3.802
PM7_Ionization_Energy_ev	13.771
PM7_Energy_Gap_ev	9.969
PM7_Global_Hardness_ev	4.9845
PM7_Global_Softness_ev	0.20062192797672784
PM7_Chemical_Potential_ev	-8.7865
PM7_Electronigativity_ev	8.7865
PM7_Back_Donation_Energy_ev	-1.246125
PM7_Electrophilicity_ev	7.744265447888454
OPENEYE_Name	[(1~{R},5~{R},6~{R},7~{R},9~{S},11~{S},12~{R},13~{S},14~{S})-5,9,12,13,14-pentahydroxy-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradecan-3-ylidene]ammonium
SMILES	C1(=[NH2+])NC(C2C3C(C4C(C2(N1)C(C(O3)(O4)O)O)O)(CO)O)O
Canonical_SMILES	OC[C@@]1(O)[C@H]2O[C@]3(O[C@@H]1[C@H]1[C@@]([C@H]2O)([C@@H]3O)NC(=[NH2])N[C@@H]1O)O
InChI	1/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/p+1/fC11H18N3O8/h13-14H,12H2/q+1
InChI_3D	1S/C11H18N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,13-20H,1,12H2/t2-,3+,4-,5+,6-,7+,9+,10-,11+/m1/s1
AuxInfo	1/1/N:11,2,5,3,4,7,6,1,9,8,10,14,12,13,22,17,19,18,20,21,15,16/F:m/rA:40cCCCCCCCCCCCNNN+OOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s2;s2s5s6;s3s4;s6;s9;s1s7;s1s8;d1;s3s10;s4s10;s5;s6;s7;s9;s10;s11;s2;s3;s4;s5;s6;s7;s11;s11;s12;s13;s14;s14;s17;s18;s19;s20;s21;s22;/rC:.0085,-1.0859,0;1.8764,.0148,0;2.8633,.4183,0;3.5951,-1.5772,0;2.6007,-1.9717,0;2.8708,-1.3129,0;.9369,.5473,0;1.885,-1.0711,0;3.5985,-.4509,0;3.8107,-.9713,0;4.5578,1.0128,0;;.9541,-1.6244,0;-1.501,-1.9713,0;3.8165,.0851,0;4.6578,-1.8745,0;3.0586,-2.8607,0;3.9655,-2.6782,0;.2895,1.3094,0;4.5563,-.7384,0;5.4398,-.3321,0;5.1059,1.8491,0;1.4454,-.2386,0;2.8503,.9181,0;3.6213,-2.0765,0;2.1807,-2.243,0;2.6019,-1.7345,0;1.2556,.9326,0;4.1396,1.2868,0;4.976,.7387,0;-.4346,.2472,0;.9587,-2.1244,0;-1.4976,-2.4713,0;-1.9357,-1.7243,0;2.7881,-3.2812,0;3.784,-3.1442,0;-.2024,1.2196,0;4.9202,-.3955,0;5.8307,-.6438,0;4.8808,2.2956,0;
Duplicates	ChEBI180459
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180459.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180459.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180459.sdf