CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27419_p0_t0 (7589)

Formula C₁₁H₁₄N₄O₄

MW 266.26

InChIKey PNAAOYLIDNSLKV-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.05

logP -1.2661

PSA 108.97

MR 71.3438

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.3525

PM7_Total_Energy_ev -3464.63363

PM7_Electronic_Energy_ev -22977.52463

PM7_Dipole_Debye 6.57817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 264.44

PM7_COSMO_Volue_cubic_ang 292.64

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -4.7145

PM7_Electronigativity_ev 4.7145

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 2.7181741775712362

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

SMILES c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2=O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1N=CNCC2=O

InChI 1/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13)/f/h12H

InChI_3D 1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13)/t6-,8+,9+/m0/s1

AuxInfo 1/1/N:7,6,11,4,1,8,5,9,10,2,3,15,13,12,14,19,18,16,17/F:m/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d2;;s2;s5;;s7;s8;s7;s9;d1s2;s3d4;s1s3s10;s4s6;d5;s9s10;s8;s11;s1;s4;s6;s6;s7;s7;s8;s9;s10;s11;s11;s15;s18;s19;/rC:3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;.434,-.9043,0;1.4123,1.1345,0;.4318,.9084,0;2.7029,-2.6747,0;2.5939,-3.6702,0;3.506,-4.0838,0;3.6825,-2.4736,0;4.9162,-5.1201,0;3.1582,.8139,0;1.4131,-1.1217,0;3.15,-.8066,0;;1.6331,2.1098,0;4.1818,-3.3405,0;2.0431,-5.3313,0;5.722,-5.7123,0;4.2428,-.0017,0;.1231,-1.2959,0;-.0561,1.0176,0;.4302,1.4084,0;2.2029,-2.672,0;2.6537,-2.1771,0;2.1053,-3.5637,0;3.2534,-4.5153,0;4.1398,-2.2716,0;5.2123,-4.7172,0;4.6201,-5.523,0;-.5,-.0009,0;1.5534,-5.4323,0;6.1799,-5.5115,0;

Duplicates ChEBI27419_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p0_t0.sdf

Formula	C₁₁H₁₄N₄O₄
MW	266.26
InChIKey	PNAAOYLIDNSLKV-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.05
logP	-1.2661
PSA	108.97
MR	71.3438
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.3525
PM7_Total_Energy_ev	-3464.63363
PM7_Electronic_Energy_ev	-22977.52463
PM7_Dipole_Debye	6.57817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	264.44
PM7_COSMO_Volue_cubic_ang	292.64
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-4.7145
PM7_Electronigativity_ev	4.7145
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	2.7181741775712362
OPENEYE_Name	3-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6,7-dihydroimidazo[4,5-d][1,3]diazepin-8-one
SMILES	c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2=O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1N=CNCC2=O
InChI	1/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13)/f/h12H
InChI_3D	1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13)/t6-,8+,9+/m0/s1
AuxInfo	1/1/N:7,6,11,4,1,8,5,9,10,2,3,15,13,12,14,19,18,16,17/F:m/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d2;;s2;s5;;s7;s8;s7;s9;d1s2;s3d4;s1s3s10;s4s6;d5;s9s10;s8;s11;s1;s4;s6;s6;s7;s7;s8;s9;s10;s11;s11;s15;s18;s19;/rC:3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;.434,-.9043,0;1.4123,1.1345,0;.4318,.9084,0;2.7029,-2.6747,0;2.5939,-3.6702,0;3.506,-4.0838,0;3.6825,-2.4736,0;4.9162,-5.1201,0;3.1582,.8139,0;1.4131,-1.1217,0;3.15,-.8066,0;;1.6331,2.1098,0;4.1818,-3.3405,0;2.0431,-5.3313,0;5.722,-5.7123,0;4.2428,-.0017,0;.1231,-1.2959,0;-.0561,1.0176,0;.4302,1.4084,0;2.2029,-2.672,0;2.6537,-2.1771,0;2.1053,-3.5637,0;3.2534,-4.5153,0;4.1398,-2.2716,0;5.2123,-4.7172,0;4.6201,-5.523,0;-.5,-.0009,0;1.5534,-5.4323,0;6.1799,-5.5115,0;
Duplicates	ChEBI27419_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p0_t0.sdf