CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195789 (2538520)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey VBJSRVGJFPAUPE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP -0.1949

PSA 78.51

MR 56.9464

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.77068

PM7_Total_Energy_ev -2770.41062

PM7_Electronic_Energy_ev -17291.62782

PM7_Dipole_Debye 5.14024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 227.7

PM7_COSMO_Volue_cubic_ang 246.19

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 2.685741587375261

OPENEYE_Name (2~{R},3~{R},4~{S})-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol

SMILES c1ccc2c(c1)nc3n2CC(C(C3O)O)O

Canonical_SMILES O[C@@H]1Cn2c([C@@H]([C@@H]1O)O)nc1c2cccc1

InChI 1/C11H12N2O3/c14-8-5-13-7-4-2-1-3-6(7)12-11(13)10(16)9(8)15/h1-4,8-10,14-16H,5H2

InChI_3D 1S/C11H12N2O3/c14-8-5-13-7-4-2-1-3-6(7)12-11(13)10(16)9(8)15/h1-4,8-10,14-16H,5H2/t8-,9-,10-/m1/s1

AuxInfo 1/0/N:1,2,3,4,8,5,6,10,11,9,7,12,13,15,16,14/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9s10;s5d7;s6s7s8;s9;s10;s11;s1;s2;s3;s4;s8;s8;s9;s10;s11;s14;s15;s16;/rC:;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;2.4666,1.122,0;2.9631,-.4326,0;3.9023,1.6641,0;6.3537,-1.2451,0;6.0334,1.3433,0;-.4884,.107,0;-.0302,-1.3284,0;.527,1.2188,0;1.4445,-1.651,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.6979,.9966,0;4.6355,-1.4861,0;5.3829,-.2643,0;3.4075,1.7363,0;6.5369,-1.7103,0;6.5279,1.2691,0;

Duplicates CHEMBL5195789

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195789.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195789.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195789.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	VBJSRVGJFPAUPE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	-0.1949
PSA	78.51
MR	56.9464
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.77068
PM7_Total_Energy_ev	-2770.41062
PM7_Electronic_Energy_ev	-17291.62782
PM7_Dipole_Debye	5.14024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	227.7
PM7_COSMO_Volue_cubic_ang	246.19
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	2.685741587375261
OPENEYE_Name	(2~{R},3~{R},4~{S})-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol
SMILES	c1ccc2c(c1)nc3n2CC(C(C3O)O)O
Canonical_SMILES	O[C@@H]1Cn2c([C@@H]([C@@H]1O)O)nc1c2cccc1
InChI	1/C11H12N2O3/c14-8-5-13-7-4-2-1-3-6(7)12-11(13)10(16)9(8)15/h1-4,8-10,14-16H,5H2
InChI_3D	1S/C11H12N2O3/c14-8-5-13-7-4-2-1-3-6(7)12-11(13)10(16)9(8)15/h1-4,8-10,14-16H,5H2/t8-,9-,10-/m1/s1
AuxInfo	1/0/N:1,2,3,4,8,5,6,10,11,9,7,12,13,15,16,14/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9s10;s5d7;s6s7s8;s9;s10;s11;s1;s2;s3;s4;s8;s8;s9;s10;s11;s14;s15;s16;/rC:;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;2.4666,1.122,0;2.9631,-.4326,0;3.9023,1.6641,0;6.3537,-1.2451,0;6.0334,1.3433,0;-.4884,.107,0;-.0302,-1.3284,0;.527,1.2188,0;1.4445,-1.651,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.6979,.9966,0;4.6355,-1.4861,0;5.3829,-.2643,0;3.4075,1.7363,0;6.5369,-1.7103,0;6.5279,1.2691,0;
Duplicates	CHEMBL5195789
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195789.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195789.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195789.sdf