CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27419_p0_t1 (7590)

Formula C₁₁H₁₄N₄O₄

MW 266.26

InChIKey ISEUKGUODROUDM-UHFFFAOYNA-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 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.82

logP -1.3026

PSA 107.81

MR 71.2863

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.25183

PM7_Total_Energy_ev -3463.54012

PM7_Electronic_Energy_ev -23112.32327

PM7_Dipole_Debye 4.31514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.793

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 264.37

PM7_COSMO_Volue_cubic_ang 294.89

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 7.793

PM7_Energy_Gap_ev 6.452

PM7_Global_Hardness_ev 3.226

PM7_Global_Softness_ev 0.30998140111593303

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -0.8065

PM7_Electrophilicity_ev 3.2327168319900808

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

SMILES c1c(=O)c2c(ncn1)N(CN2)C3CC(C(O3)CO)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)N1CNc2c1ncncc2=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/h2,4,6,8-9,14,16-17H,1,3,5H2

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/h2,4,6,8-9,14,16-17H,1,3,5H2/t6-,8+,9+/m0/s1

AuxInfo 1/0/N:6,1,11,2,7,8,5,9,10,3,4,12,13,14,15,19,18,16,17/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;;d3;s1s3;;;s6;s8;s6;s9;d1s2;d2s4;s3s7;s4s7s10;d5;s9s10;s8;s11;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s11;s14;s18;s19;/rC:.4318,.9084,0;.434,-.9043,0;2.2003,.5077,0;2.1989,-.4923,0;1.4123,1.1345,0;2.7029,-2.6747,0;3.7428,.0008,0;2.5939,-3.6702,0;3.506,-4.0838,0;3.6824,-2.4736,0;4.9162,-5.1201,0;;1.4131,-1.1217,0;3.1582,.8139,0;3.15,-.8066,0;1.6331,2.1098,0;4.1818,-3.3405,0;2.0431,-5.3313,0;5.722,-5.7123,0;.1186,1.2982,0;.1231,-1.2959,0;2.2029,-2.672,0;2.6537,-2.1771,0;4.116,.3335,0;4.1127,-.3356,0;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;3.315,1.2887,0;1.5534,-5.4323,0;6.1799,-5.5115,0;

Duplicates ChEBI27419_p0_t1;ChEBI27419_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p0_t1.sdf

Formula	C₁₁H₁₄N₄O₄
MW	266.26
InChIKey	ISEUKGUODROUDM-UHFFFAOYNA-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	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.82
logP	-1.3026
PSA	107.81
MR	71.2863
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.25183
PM7_Total_Energy_ev	-3463.54012
PM7_Electronic_Energy_ev	-23112.32327
PM7_Dipole_Debye	4.31514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.793
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	264.37
PM7_COSMO_Volue_cubic_ang	294.89
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	7.793
PM7_Energy_Gap_ev	6.452
PM7_Global_Hardness_ev	3.226
PM7_Global_Softness_ev	0.30998140111593303
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-0.8065
PM7_Electrophilicity_ev	3.2327168319900808
OPENEYE_Name	(3~{R})-3-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2-dihydroimidazo[4,5-d][1,3]diazepin-8-one
SMILES	c1c(=O)c2c(ncn1)N(CN2)C3CC(C(O3)CO)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)N1CNc2c1ncncc2=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/h2,4,6,8-9,14,16-17H,1,3,5H2
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/h2,4,6,8-9,14,16-17H,1,3,5H2/t6-,8+,9+/m0/s1
AuxInfo	1/0/N:6,1,11,2,7,8,5,9,10,3,4,12,13,14,15,19,18,16,17/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;;d3;s1s3;;;s6;s8;s6;s9;d1s2;d2s4;s3s7;s4s7s10;d5;s9s10;s8;s11;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s11;s14;s18;s19;/rC:.4318,.9084,0;.434,-.9043,0;2.2003,.5077,0;2.1989,-.4923,0;1.4123,1.1345,0;2.7029,-2.6747,0;3.7428,.0008,0;2.5939,-3.6702,0;3.506,-4.0838,0;3.6824,-2.4736,0;4.9162,-5.1201,0;;1.4131,-1.1217,0;3.1582,.8139,0;3.15,-.8066,0;1.6331,2.1098,0;4.1818,-3.3405,0;2.0431,-5.3313,0;5.722,-5.7123,0;.1186,1.2982,0;.1231,-1.2959,0;2.2029,-2.672,0;2.6537,-2.1771,0;4.116,.3335,0;4.1127,-.3356,0;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;3.315,1.2887,0;1.5534,-5.4323,0;6.1799,-5.5115,0;
Duplicates	ChEBI27419_p0_t1;ChEBI27419_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p0_t1.sdf