CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189120_p7 (2531162)

Formula C₁₁H₁₂NO₄

MW 222.22

InChIKey ADYQEJMDLBPTFX-BDTINXBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP -0.1026

PSA 87.28

MR 60.3624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.44696

PM7_Total_Energy_ev -2872.4753

PM7_Electronic_Energy_ev -17034.4932

PM7_Dipole_Debye 17.53744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.146

PM7_LUMO_Energy_ev -4.938

PM7_COSMO_Area_square_ang 239.04

PM7_COSMO_Volue_cubic_ang 252.46

PM7_Electron_Affinity_ev 4.938

PM7_Ionization_Energy_ev 12.146

PM7_Energy_Gap_ev 7.208

PM7_Global_Hardness_ev 3.604

PM7_Global_Softness_ev 0.27746947835738067

PM7_Chemical_Potential_ev -8.542

PM7_Electronigativity_ev 8.542

PM7_Back_Donation_Energy_ev -0.901

PM7_Electrophilicity_ev 10.122886237513873

OPENEYE_Name (7,8-dihydroxy-2-oxo-chromen-4-yl)methyl-methyl-ammonium

SMILES c1cc(c(c2c1c(cc(=O)o2)C[NH2+]C)O)O

Canonical_SMILES C[NH2+]Cc1cc(=O)oc2c1ccc(c2O)O

InChI 1/C11H11NO4/c1-12-5-6-4-9(14)16-11-7(6)2-3-8(13)10(11)15/h2-4,12-13,15H,5H2,1H3/p+1/fC11H12NO4/h12H/q+1

InChI_3D 1S/C11H11NO4/c1-12-5-6-4-9(14)16-11-7(6)2-3-8(13)10(11)15/h2-4,12-13,15H,5H2,1H3/p+1

AuxInfo 1/1/N:10,1,2,7,11,8,3,5,9,6,4,12,15,13,16,14/F:m/rA:28nCCCCCCCCCCCN+OOOOHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s3d7;s7;;s8;s10s11;d9;s4s9;s5;s6;s1;s2;s7;s10;s10;s10;s11;s11;s12;s15;s16;s12;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.5998,-1.5087,0;2.5999,-1.5032,0;3.5998,-1.5059,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;3.9084,-.2548,0;4.6012,-1.0087,0;5.0998,-1.5101,0;4.5985,-2.0087,0;2.5985,-2.0032,0;2.0999,-1.5018,0;3.5985,-2.0059,0;-1.2998,1.2518,0;.4345,2.7636,0;3.6012,-1.0059,0;

Duplicates CHEMBL5189120_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189120_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189120_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189120_p7.sdf

Formula	C₁₁H₁₂NO₄
MW	222.22
InChIKey	ADYQEJMDLBPTFX-BDTINXBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	-0.1026
PSA	87.28
MR	60.3624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.44696
PM7_Total_Energy_ev	-2872.4753
PM7_Electronic_Energy_ev	-17034.4932
PM7_Dipole_Debye	17.53744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.146
PM7_LUMO_Energy_ev	-4.938
PM7_COSMO_Area_square_ang	239.04
PM7_COSMO_Volue_cubic_ang	252.46
PM7_Electron_Affinity_ev	4.938
PM7_Ionization_Energy_ev	12.146
PM7_Energy_Gap_ev	7.208
PM7_Global_Hardness_ev	3.604
PM7_Global_Softness_ev	0.27746947835738067
PM7_Chemical_Potential_ev	-8.542
PM7_Electronigativity_ev	8.542
PM7_Back_Donation_Energy_ev	-0.901
PM7_Electrophilicity_ev	10.122886237513873
OPENEYE_Name	(7,8-dihydroxy-2-oxo-chromen-4-yl)methyl-methyl-ammonium
SMILES	c1cc(c(c2c1c(cc(=O)o2)C[NH2+]C)O)O
Canonical_SMILES	C[NH2+]Cc1cc(=O)oc2c1ccc(c2O)O
InChI	1/C11H11NO4/c1-12-5-6-4-9(14)16-11-7(6)2-3-8(13)10(11)15/h2-4,12-13,15H,5H2,1H3/p+1/fC11H12NO4/h12H/q+1
InChI_3D	1S/C11H11NO4/c1-12-5-6-4-9(14)16-11-7(6)2-3-8(13)10(11)15/h2-4,12-13,15H,5H2,1H3/p+1
AuxInfo	1/1/N:10,1,2,7,11,8,3,5,9,6,4,12,15,13,16,14/F:m/rA:28nCCCCCCCCCCCN+OOOOHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s3d7;s7;;s8;s10s11;d9;s4s9;s5;s6;s1;s2;s7;s10;s10;s10;s11;s11;s12;s15;s16;s12;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.5998,-1.5087,0;2.5999,-1.5032,0;3.5998,-1.5059,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;3.9084,-.2548,0;4.6012,-1.0087,0;5.0998,-1.5101,0;4.5985,-2.0087,0;2.5985,-2.0032,0;2.0999,-1.5018,0;3.5985,-2.0059,0;-1.2998,1.2518,0;.4345,2.7636,0;3.6012,-1.0059,0;
Duplicates	CHEMBL5189120_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189120_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189120_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189120_p7.sdf