CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16213_p0_t1 (5468)

Formula C₁₁H₁₇N₄O₅

MW 285.28

InChIKey PVRWCACQFQBOEH-YGIJEAHQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP -1.6691

PSA 133.45

MR 73.174

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.24971

PM7_Total_Energy_ev -3793.29651

PM7_Electronic_Energy_ev -26793.25448

PM7_Dipole_Debye 13.32264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.348

PM7_LUMO_Energy_ev -3.996

PM7_COSMO_Area_square_ang 274.2

PM7_COSMO_Volue_cubic_ang 309.93

PM7_Electron_Affinity_ev 3.996

PM7_Ionization_Energy_ev 12.348

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -8.172

PM7_Electronigativity_ev 8.172

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 7.995879310344828

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

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)NC[NH2+]CC2=O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1NC[NH2+]CC2=O

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/h4,6,8-9,11-13,16,18-19H,1-3H2/p+1/fC11H17N4O5/h12H/q+1

InChI_3D 1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h4,6,8-9,11-13,16,18-19H,1-3H2/p+1/t6-,8-,9-,11-/m1/s1

AuxInfo 1/1/N:5,11,6,1,4,9,2,7,8,3,10,15,14,12,13,20,16,18,19,17/F:m/rA:37cCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;s4;;;s7;s7;s8;s9;d1s2;s1s3s10;s3s6;s5s6;d4;s9s10;s7;s8;s11;s1;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s14;s15;s15;s18;s19;s20;/rC:3.7428,.0008,0;2.1989,-.4923,0;2.2003,.5077,0;1.4131,-1.1217,0;.434,-.9043,0;.4318,.9084,0;4.5631,2.9633,0;3.5827,2.7589,0;5.0575,2.0942,0;3.4718,1.7634,0;6.2254,.7909,0;3.15,-.8066,0;3.1582,.8139,0;1.4123,1.1345,0;;1.6395,-2.0957,0;4.3879,1.351,0;4.0301,4.6302,0;1.8328,2.7683,0;6.8928,.0462,0;4.2428,-.0017,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.0561,1.0176,0;.4302,1.4084,0;5.021,3.1642,0;3.5328,3.2564,0;5.4633,2.3863,0;2.9834,1.8701,0;6.5978,1.1246,0;5.853,.4572,0;1.5227,1.6222,0;-.3907,-.3121,0;-.3918,.3106,0;4.3664,5.0002,0;1.5851,3.2027,0;7.3821,.149,0;

Duplicates ChEBI16213_p0_t1;ChEBI16213_p7_t1;ChEBI57682_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16213_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16213_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16213_p0_t1.sdf

Formula	C₁₁H₁₇N₄O₅
MW	285.28
InChIKey	PVRWCACQFQBOEH-YGIJEAHQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	-1.6691
PSA	133.45
MR	73.174
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.24971
PM7_Total_Energy_ev	-3793.29651
PM7_Electronic_Energy_ev	-26793.25448
PM7_Dipole_Debye	13.32264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.348
PM7_LUMO_Energy_ev	-3.996
PM7_COSMO_Area_square_ang	274.2
PM7_COSMO_Volue_cubic_ang	309.93
PM7_Electron_Affinity_ev	3.996
PM7_Ionization_Energy_ev	12.348
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-8.172
PM7_Electronigativity_ev	8.172
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	7.995879310344828
OPENEYE_Name	3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,5,6,7-tetrahydroimidazo[4,5-d][1,3]diazepin-6-ium-8-one
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)NC[NH2+]CC2=O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1NC[NH2+]CC2=O
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/h4,6,8-9,11-13,16,18-19H,1-3H2/p+1/fC11H17N4O5/h12H/q+1
InChI_3D	1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h4,6,8-9,11-13,16,18-19H,1-3H2/p+1/t6-,8-,9-,11-/m1/s1
AuxInfo	1/1/N:5,11,6,1,4,9,2,7,8,3,10,15,14,12,13,20,16,18,19,17/F:m/rA:37cCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;s4;;;s7;s7;s8;s9;d1s2;s1s3s10;s3s6;s5s6;d4;s9s10;s7;s8;s11;s1;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s14;s15;s15;s18;s19;s20;/rC:3.7428,.0008,0;2.1989,-.4923,0;2.2003,.5077,0;1.4131,-1.1217,0;.434,-.9043,0;.4318,.9084,0;4.5631,2.9633,0;3.5827,2.7589,0;5.0575,2.0942,0;3.4718,1.7634,0;6.2254,.7909,0;3.15,-.8066,0;3.1582,.8139,0;1.4123,1.1345,0;;1.6395,-2.0957,0;4.3879,1.351,0;4.0301,4.6302,0;1.8328,2.7683,0;6.8928,.0462,0;4.2428,-.0017,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.0561,1.0176,0;.4302,1.4084,0;5.021,3.1642,0;3.5328,3.2564,0;5.4633,2.3863,0;2.9834,1.8701,0;6.5978,1.1246,0;5.853,.4572,0;1.5227,1.6222,0;-.3907,-.3121,0;-.3918,.3106,0;4.3664,5.0002,0;1.5851,3.2027,0;7.3821,.149,0;
Duplicates	ChEBI16213_p0_t1;ChEBI16213_p7_t1;ChEBI57682_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16213_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16213_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16213_p0_t1.sdf