CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16213_p7_t0 (5469)

Formula C₁₁H₁₇N₄O₅

MW 285.28

InChIKey YOOVTUPUBVHMPG-OGJZINODNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.38

logP -2.2304

PSA 143.85

MR 74.2086

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.48652

PM7_Total_Energy_ev -3794.12071

PM7_Electronic_Energy_ev -26753.484

PM7_Dipole_Debye 9.37468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.829

PM7_LUMO_Energy_ev -4.387

PM7_COSMO_Area_square_ang 276.32

PM7_COSMO_Volue_cubic_ang 311.15

PM7_Electron_Affinity_ev 4.387

PM7_Ionization_Energy_ev 12.829

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -8.608

PM7_Electronigativity_ev 8.608

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 8.777264155413409

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[(8~{R})-8-hydroxy-7,8-dihydro-6~{H}-imidazo[4,5-d][1,3]diazepin-4-ium-3-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)[NH+]=CNCC2O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[NH]=CNC[C@H]2O

InChI 1/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/fC11H17N4O5/h12-13H/q+1

InChI_3D 1S/C11H17N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11-13,16-19H,1-2H2/t5-,6-,8-,9-,11-/m1/s1

AuxInfo 1/1/N:5,11,4,1,6,9,2,7,8,3,10,15,13,12,14,20,17,18,19,16/F:m/rA:37cCCCCCCCCCCCNN+NNOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;;s2s5;;s7;s7;s8;s9;d1s2;s3d4;s1s3s10;s4s5;s9s10;s6;s7;s8;s11;s1;s4;s5;s5;s6;s7;s8;s9;s10;s11;s11;s15;s17;s18;s19;s20;s13;/rC:3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;.434,-.9043,0;.4318,.9084,0;1.4123,1.1345,0;3.2765,-3.3714,0;3.9495,-2.6297,0;2.3657,-2.9587,0;3.4543,-1.7592,0;1.8173,-4.6205,0;3.1582,.8139,0;1.4131,-1.1217,0;3.15,-.8066,0;;2.4707,-1.9638,0;.65,2.7097,0;4.6873,-4.4068,0;5.371,-1.609,0;1.504,-5.5702,0;4.2428,-.0017,0;.1231,-1.2959,0;-.0561,1.0176,0;.4302,1.4084,0;1.8027,1.4469,0;3.024,-3.8029,0;4.2823,-3.0029,0;1.8769,-2.8535,0;3.9122,-1.5584,0;2.2922,-4.7772,0;1.3425,-4.4639,0;-.5,-.0009,0;.9309,3.1234,0;4.6326,-4.9038,0;5.8266,-1.8149,0;1.8369,-5.9433,0;1.5263,-1.6087,0;

Duplicates ChEBI16213_p7_t0;ChEBI57682_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16213_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16213_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16213_p7_t0.sdf

Formula	C₁₁H₁₇N₄O₅
MW	285.28
InChIKey	YOOVTUPUBVHMPG-OGJZINODNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.38
logP	-2.2304
PSA	143.85
MR	74.2086
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.48652
PM7_Total_Energy_ev	-3794.12071
PM7_Electronic_Energy_ev	-26753.484
PM7_Dipole_Debye	9.37468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.829
PM7_LUMO_Energy_ev	-4.387
PM7_COSMO_Area_square_ang	276.32
PM7_COSMO_Volue_cubic_ang	311.15
PM7_Electron_Affinity_ev	4.387
PM7_Ionization_Energy_ev	12.829
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-8.608
PM7_Electronigativity_ev	8.608
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	8.777264155413409
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[(8~{R})-8-hydroxy-7,8-dihydro-6~{H}-imidazo[4,5-d][1,3]diazepin-4-ium-3-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)[NH+]=CNCC2O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[NH]=CNC[C@H]2O
InChI	1/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/fC11H17N4O5/h12-13H/q+1
InChI_3D	1S/C11H17N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11-13,16-19H,1-2H2/t5-,6-,8-,9-,11-/m1/s1
AuxInfo	1/1/N:5,11,4,1,6,9,2,7,8,3,10,15,13,12,14,20,17,18,19,16/F:m/rA:37cCCCCCCCCCCCNN+NNOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;;s2s5;;s7;s7;s8;s9;d1s2;s3d4;s1s3s10;s4s5;s9s10;s6;s7;s8;s11;s1;s4;s5;s5;s6;s7;s8;s9;s10;s11;s11;s15;s17;s18;s19;s20;s13;/rC:3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;.434,-.9043,0;.4318,.9084,0;1.4123,1.1345,0;3.2765,-3.3714,0;3.9495,-2.6297,0;2.3657,-2.9587,0;3.4543,-1.7592,0;1.8173,-4.6205,0;3.1582,.8139,0;1.4131,-1.1217,0;3.15,-.8066,0;;2.4707,-1.9638,0;.65,2.7097,0;4.6873,-4.4068,0;5.371,-1.609,0;1.504,-5.5702,0;4.2428,-.0017,0;.1231,-1.2959,0;-.0561,1.0176,0;.4302,1.4084,0;1.8027,1.4469,0;3.024,-3.8029,0;4.2823,-3.0029,0;1.8769,-2.8535,0;3.9122,-1.5584,0;2.2922,-4.7772,0;1.3425,-4.4639,0;-.5,-.0009,0;.9309,3.1234,0;4.6326,-4.9038,0;5.8266,-1.8149,0;1.8369,-5.9433,0;1.5263,-1.6087,0;
Duplicates	ChEBI16213_p7_t0;ChEBI57682_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16213_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16213_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16213_p7_t0.sdf