CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109983 (10766)

Formula C₁₁H₁₀N₂O₃

MW 218.21

InChIKey AJLHPHMZTDPEIO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 1.9367

PSA 77.82

MR 61.4314

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.47675

PM7_Total_Energy_ev -2741.82794

PM7_Electronic_Energy_ev -15824.65514

PM7_Dipole_Debye 5.62996

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 239.97

PM7_COSMO_Volue_cubic_ang 243.12

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.6841937844458053

OPENEYE_Name 2-amino-3-[(~{E})-methoxyiminomethyl]chromen-4-one

SMILES c1ccc2c(c1)c(=O)c(c(o2)N)C=NOC

Canonical_SMILES CO/N=C/c1c(N)oc2c(c1=O)cccc2

InChI 1/C11H10N2O3/c1-15-13-6-8-10(14)7-4-2-3-5-9(7)16-11(8)12/h2-6H,12H2,1H3

InChI_3D 1S/C11H10N2O3/c1-15-13-6-8-10(14)7-4-2-3-5-9(7)16-11(8)12/h2-6H,12H2,1H3/b13-6+

AuxInfo 1/0/N:11,1,2,3,4,10,5,8,6,7,9,13,12,14,16,15/rA:26nCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;s8;;w10;s9;d7;s6s9;s11s12;s1;s2;s3;s4;s10;s11;s11;s11;s13;s13;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3408,-.5059,0;5.2001,-3.0082,0;4.3381,-1.5059,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2028,-2.0082,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;4.7745,-.2571,0;4.7001,-3.0069,0;5.7001,-3.0096,0;5.1988,-3.5082,0;4.777,1.2504,0;4.3458,2.0014,0;

Duplicates CHEMBL109983

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109983.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109983.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109983.sdf

Formula	C₁₁H₁₀N₂O₃
MW	218.21
InChIKey	AJLHPHMZTDPEIO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	1.9367
PSA	77.82
MR	61.4314
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.47675
PM7_Total_Energy_ev	-2741.82794
PM7_Electronic_Energy_ev	-15824.65514
PM7_Dipole_Debye	5.62996
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	239.97
PM7_COSMO_Volue_cubic_ang	243.12
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.6841937844458053
OPENEYE_Name	2-amino-3-[(~{E})-methoxyiminomethyl]chromen-4-one
SMILES	c1ccc2c(c1)c(=O)c(c(o2)N)C=NOC
Canonical_SMILES	CO/N=C/c1c(N)oc2c(c1=O)cccc2
InChI	1/C11H10N2O3/c1-15-13-6-8-10(14)7-4-2-3-5-9(7)16-11(8)12/h2-6H,12H2,1H3
InChI_3D	1S/C11H10N2O3/c1-15-13-6-8-10(14)7-4-2-3-5-9(7)16-11(8)12/h2-6H,12H2,1H3/b13-6+
AuxInfo	1/0/N:11,1,2,3,4,10,5,8,6,7,9,13,12,14,16,15/rA:26nCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;s8;;w10;s9;d7;s6s9;s11s12;s1;s2;s3;s4;s10;s11;s11;s11;s13;s13;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3408,-.5059,0;5.2001,-3.0082,0;4.3381,-1.5059,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2028,-2.0082,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;4.7745,-.2571,0;4.7001,-3.0069,0;5.7001,-3.0096,0;5.1988,-3.5082,0;4.777,1.2504,0;4.3458,2.0014,0;
Duplicates	CHEMBL109983
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109983.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109983.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109983.sdf