CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27419_p7_t0 (7591)

Formula C₁₁H₁₅N₄O₄

MW 267.26

InChIKey PNAAOYLIDNSLKV-ZCLOBZDUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.05

logP -1.0519

PSA 120.46

MR 72.3065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.71074

PM7_Total_Energy_ev -3471.04195

PM7_Electronic_Energy_ev -23172.91549

PM7_Dipole_Debye 10.88947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.22

PM7_LUMO_Energy_ev -5.164

PM7_COSMO_Area_square_ang 270.49

PM7_COSMO_Volue_cubic_ang 297.63

PM7_Electron_Affinity_ev 5.164

PM7_Ionization_Energy_ev 13.22

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -9.192

PM7_Electronigativity_ev 9.192

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 10.488190665342602

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-4-ium-8-one

SMILES c1nc2c(n1C3CC(C(O3)CO)O)[NH+]=CNCC2=O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[NH]=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)/p+1/fC11H15N4O4/h12-13H/q+1

InChI_3D 1S/C11H15N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,12-13,16-17H,1-3H2/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:34cCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHH/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;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;4.5971,-2.0696,0;5.2631,-2.8176,0;4.7595,-3.6834,0;3.6825,-2.4736,0;4.2112,-5.3453,0;3.1582,.8139,0;1.4131,-1.1217,0;3.15,-.8066,0;;1.6331,2.1098,0;3.778,-3.4694,0;6.6748,-3.8519,0;3.8979,-6.295,0;4.2428,-.0017,0;.1231,-1.2959,0;-.0561,1.0176,0;.4302,1.4084,0;5.003,-1.7777,0;4.3488,-1.6357,0;5.5994,-2.4477,0;5.2155,-3.8886,0;3.1927,-2.5742,0;3.7364,-5.1886,0;4.686,-5.502,0;-.5,-.0009,0;7.1323,-3.6504,0;3.4084,-6.3967,0;1.5263,-1.6087,0;

Duplicates ChEBI27419_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p7_t0.sdf

Formula	C₁₁H₁₅N₄O₄
MW	267.26
InChIKey	PNAAOYLIDNSLKV-ZCLOBZDUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.05
logP	-1.0519
PSA	120.46
MR	72.3065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.71074
PM7_Total_Energy_ev	-3471.04195
PM7_Electronic_Energy_ev	-23172.91549
PM7_Dipole_Debye	10.88947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.22
PM7_LUMO_Energy_ev	-5.164
PM7_COSMO_Area_square_ang	270.49
PM7_COSMO_Volue_cubic_ang	297.63
PM7_Electron_Affinity_ev	5.164
PM7_Ionization_Energy_ev	13.22
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-9.192
PM7_Electronigativity_ev	9.192
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	10.488190665342602
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-4-ium-8-one
SMILES	c1nc2c(n1C3CC(C(O3)CO)O)[NH+]=CNCC2=O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[NH]=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)/p+1/fC11H15N4O4/h12-13H/q+1
InChI_3D	1S/C11H15N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,12-13,16-17H,1-3H2/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:34cCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHH/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;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;4.5971,-2.0696,0;5.2631,-2.8176,0;4.7595,-3.6834,0;3.6825,-2.4736,0;4.2112,-5.3453,0;3.1582,.8139,0;1.4131,-1.1217,0;3.15,-.8066,0;;1.6331,2.1098,0;3.778,-3.4694,0;6.6748,-3.8519,0;3.8979,-6.295,0;4.2428,-.0017,0;.1231,-1.2959,0;-.0561,1.0176,0;.4302,1.4084,0;5.003,-1.7777,0;4.3488,-1.6357,0;5.5994,-2.4477,0;5.2155,-3.8886,0;3.1927,-2.5742,0;3.7364,-5.1886,0;4.686,-5.502,0;-.5,-.0009,0;7.1323,-3.6504,0;3.4084,-6.3967,0;1.5263,-1.6087,0;
Duplicates	ChEBI27419_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27419_p7_t0.sdf