CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178584 (94705)

Formula C₁₄H₁₁NO₂

MW 225.25

InChIKey NHYDBJFGZCQFEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.3973

PSA 42.23

MR 68.999

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.51696

PM7_Total_Energy_ev -2644.66603

PM7_Electronic_Energy_ev -16845.03856

PM7_Dipole_Debye 5.94012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 235.69

PM7_COSMO_Volue_cubic_ang 255.86

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 2.8012868699239397

OPENEYE_Name 1-hydroxy-10-methyl-acridin-9-one

SMILES c1ccc2c(c1)c(=O)c3c(n2C)cccc3O

Canonical_SMILES Cn1c2ccccc2c(=O)c2c1cccc2O

InChI 1/C14H11NO2/c1-15-10-6-3-2-5-9(10)14(17)13-11(15)7-4-8-12(13)16/h2-8,16H,1H3

InChI_3D 1S/C14H11NO2/c1-15-10-6-3-2-5-9(10)14(17)13-11(15)7-4-8-12(13)16/h2-8,16H,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,6,7,8,10,11,12,9,13,15,17,16/rA:28nCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;d5s8;s6d9;d7s9;s8s9;;s10s11s14;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3415,.5094,0;2.6012,.5067,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3398,1.5094,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,.2525,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;3.9063,1.7586,0;

Duplicates ChEBI178584

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178584.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178584.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178584.sdf

Formula	C₁₄H₁₁NO₂
MW	225.25
InChIKey	NHYDBJFGZCQFEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.3973
PSA	42.23
MR	68.999
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.51696
PM7_Total_Energy_ev	-2644.66603
PM7_Electronic_Energy_ev	-16845.03856
PM7_Dipole_Debye	5.94012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	235.69
PM7_COSMO_Volue_cubic_ang	255.86
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	2.8012868699239397
OPENEYE_Name	1-hydroxy-10-methyl-acridin-9-one
SMILES	c1ccc2c(c1)c(=O)c3c(n2C)cccc3O
Canonical_SMILES	Cn1c2ccccc2c(=O)c2c1cccc2O
InChI	1/C14H11NO2/c1-15-10-6-3-2-5-9(10)14(17)13-11(15)7-4-8-12(13)16/h2-8,16H,1H3
InChI_3D	1S/C14H11NO2/c1-15-10-6-3-2-5-9(10)14(17)13-11(15)7-4-8-12(13)16/h2-8,16H,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,6,7,8,10,11,12,9,13,15,17,16/rA:28nCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;d5s8;s6d9;d7s9;s8s9;;s10s11s14;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3415,.5094,0;2.6012,.5067,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3398,1.5094,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,.2525,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;3.9063,1.7586,0;
Duplicates	ChEBI178584
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178584.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178584.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178584.sdf