CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189120_p0 (2531161)

Formula C₁₁H₁₁NO₄

MW 221.21

InChIKey ADYQEJMDLBPTFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 1.3145

PSA 82.7

MR 59.1047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.2944

PM7_Total_Energy_ev -2865.82729

PM7_Electronic_Energy_ev -16718.67203

PM7_Dipole_Debye 7.30973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 235.97

PM7_COSMO_Volue_cubic_ang 248.14

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 3.251682425773069

OPENEYE_Name 7,8-dihydroxy-4-(methylaminomethyl)chromen-2-one

SMILES c1cc(c(c2c1c(cc(=O)o2)CNC)O)O

Canonical_SMILES CNCc1cc(=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

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

AuxInfo 1/0/N:10,1,2,7,11,8,3,5,9,6,4,12,15,13,16,14/rA:27nCCCCCCCCCCCNOOOOHHHHHHHHHHH/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;/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;3.4617,-3.0056,0;2.5999,-1.5032,0;2.5971,-2.5032,0;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;3.2106,-3.4379,0;3.7129,-2.5732,0;3.8941,-3.2568,0;2.0999,-1.5018,0;3.0998,-1.5046,0;2.1634,-2.752,0;-1.2998,1.2518,0;.4345,2.7636,0;

Duplicates CHEMBL5189120_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189120_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189120_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189120_p0.sdf

Formula	C₁₁H₁₁NO₄
MW	221.21
InChIKey	ADYQEJMDLBPTFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	1.3145
PSA	82.7
MR	59.1047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.2944
PM7_Total_Energy_ev	-2865.82729
PM7_Electronic_Energy_ev	-16718.67203
PM7_Dipole_Debye	7.30973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	235.97
PM7_COSMO_Volue_cubic_ang	248.14
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	3.251682425773069
OPENEYE_Name	7,8-dihydroxy-4-(methylaminomethyl)chromen-2-one
SMILES	c1cc(c(c2c1c(cc(=O)o2)CNC)O)O
Canonical_SMILES	CNCc1cc(=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
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
AuxInfo	1/0/N:10,1,2,7,11,8,3,5,9,6,4,12,15,13,16,14/rA:27nCCCCCCCCCCCNOOOOHHHHHHHHHHH/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;/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;3.4617,-3.0056,0;2.5999,-1.5032,0;2.5971,-2.5032,0;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;3.2106,-3.4379,0;3.7129,-2.5732,0;3.8941,-3.2568,0;2.0999,-1.5018,0;3.0998,-1.5046,0;2.1634,-2.752,0;-1.2998,1.2518,0;.4345,2.7636,0;
Duplicates	CHEMBL5189120_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189120_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189120_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189120_p0.sdf