CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16299_p7_t0 (5538)

Formula C₁₁H₁₅N₄O₅

MW 283.26

InChIKey PICFAMQFTUCMDC-OYZCQHDINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.96

logP -2.0811

PSA 140.69

MR 73.4683

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.95134

PM7_Total_Energy_ev -3766.40651

PM7_Electronic_Energy_ev -25942.45249

PM7_Dipole_Debye 11.07058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.132

PM7_LUMO_Energy_ev -4.847

PM7_COSMO_Area_square_ang 271.72

PM7_COSMO_Volue_cubic_ang 303.96

PM7_Electron_Affinity_ev 4.847

PM7_Ionization_Energy_ev 13.132

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -8.9895

PM7_Electronigativity_ev 8.9895

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 9.753905884127942

OPENEYE_Name 3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6,7-dihydroimidazo[4,5-d][1,3]diazepin-4-ium-8-one

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)[NH+]=CNCC2=O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[NH]=CNCC2=O

InChI 1/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13)/p+1/fC11H15N4O5/h12-13H/q+1

InChI_3D 1S/C11H15N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11-13,16,18-19H,1-2H2/t6-,8-,9-,11-/m1/s1

AuxInfo 1/1/N:6,11,4,1,5,9,2,7,8,3,10,15,13,12,14,20,16,18,19,17/F:m/rA:35cCCCCCCCCCCCNN+NNOOOOOHHHHHHHHHHHHHHH/rB:;d2;;s2;s5;;s7;s7;s8;s9;d1s2;s3d4;s1s3s10;s4s6;d5;s9s10;s7;s8;s11;s1;s4;s6;s6;s7;s8;s9;s10;s11;s11;s15;s18;s19;s20;s13;/rC:3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;.434,-.9043,0;1.4123,1.1345,0;.4318,.9084,0;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;;1.6331,2.1098,0;2.4707,-1.9638,0;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;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;4.6326,-4.9038,0;5.8266,-1.8149,0;1.8369,-5.9433,0;1.5263,-1.6087,0;

Duplicates ChEBI16299_p7_t0;ChEBI76278_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16299_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16299_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16299_p7_t0.sdf

Formula	C₁₁H₁₅N₄O₅
MW	283.26
InChIKey	PICFAMQFTUCMDC-OYZCQHDINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.96
logP	-2.0811
PSA	140.69
MR	73.4683
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.95134
PM7_Total_Energy_ev	-3766.40651
PM7_Electronic_Energy_ev	-25942.45249
PM7_Dipole_Debye	11.07058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.132
PM7_LUMO_Energy_ev	-4.847
PM7_COSMO_Area_square_ang	271.72
PM7_COSMO_Volue_cubic_ang	303.96
PM7_Electron_Affinity_ev	4.847
PM7_Ionization_Energy_ev	13.132
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-8.9895
PM7_Electronigativity_ev	8.9895
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	9.753905884127942
OPENEYE_Name	3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6,7-dihydroimidazo[4,5-d][1,3]diazepin-4-ium-8-one
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)[NH+]=CNCC2=O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[NH]=CNCC2=O
InChI	1/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13)/p+1/fC11H15N4O5/h12-13H/q+1
InChI_3D	1S/C11H15N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11-13,16,18-19H,1-2H2/t6-,8-,9-,11-/m1/s1
AuxInfo	1/1/N:6,11,4,1,5,9,2,7,8,3,10,15,13,12,14,20,16,18,19,17/F:m/rA:35cCCCCCCCCCCCNN+NNOOOOOHHHHHHHHHHHHHHH/rB:;d2;;s2;s5;;s7;s7;s8;s9;d1s2;s3d4;s1s3s10;s4s6;d5;s9s10;s7;s8;s11;s1;s4;s6;s6;s7;s8;s9;s10;s11;s11;s15;s18;s19;s20;s13;/rC:3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;.434,-.9043,0;1.4123,1.1345,0;.4318,.9084,0;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;;1.6331,2.1098,0;2.4707,-1.9638,0;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;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;4.6326,-4.9038,0;5.8266,-1.8149,0;1.8369,-5.9433,0;1.5263,-1.6087,0;
Duplicates	ChEBI16299_p7_t0;ChEBI76278_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16299_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16299_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16299_p7_t0.sdf