CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30306 (8866)

Formula C₁₄H₁₁NO₃

MW 241.25

InChIKey GDALETGZDYOOGB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.1029

PSA 62.46

MR 71.022

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.18169

PM7_Total_Energy_ev -2940.18633

PM7_Electronic_Energy_ev -18756.73548

PM7_Dipole_Debye 7.16825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 245.47

PM7_COSMO_Volue_cubic_ang 266.92

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 2.8485678611915857

OPENEYE_Name 1,3-dihydroxy-10-methyl-acridin-9-one

SMILES c1ccc2c(c1)c(=O)c3c(n2C)cc(cc3O)O

Canonical_SMILES Oc1cc(O)c2c(c1)n(C)c1c(c2=O)cccc1

InChI 1/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3

InChI_3D 1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,6,11,7,9,10,12,8,13,15,17,18,16/rA:29nCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d5s8;s5d6;s6d8;s7s8;;s9s10s14;d13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s17;s18;/rC:;0,-1.0057,0;.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;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;4.3398,1.5094,0;-.4337,.2487,0;-.4326,-1.2564,0;.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;6.5146,-1.2566,0;3.9063,1.7586,0;

Duplicates ChEBI30306

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30306.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30306.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30306.sdf

Formula	C₁₄H₁₁NO₃
MW	241.25
InChIKey	GDALETGZDYOOGB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.1029
PSA	62.46
MR	71.022
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.18169
PM7_Total_Energy_ev	-2940.18633
PM7_Electronic_Energy_ev	-18756.73548
PM7_Dipole_Debye	7.16825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	245.47
PM7_COSMO_Volue_cubic_ang	266.92
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	2.8485678611915857
OPENEYE_Name	1,3-dihydroxy-10-methyl-acridin-9-one
SMILES	c1ccc2c(c1)c(=O)c3c(n2C)cc(cc3O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)n(C)c1c(c2=O)cccc1
InChI	1/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3
InChI_3D	1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,6,11,7,9,10,12,8,13,15,17,18,16/rA:29nCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d5s8;s5d6;s6d8;s7s8;;s9s10s14;d13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s17;s18;/rC:;0,-1.0057,0;.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;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;4.3398,1.5094,0;-.4337,.2487,0;-.4326,-1.2564,0;.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;6.5146,-1.2566,0;3.9063,1.7586,0;
Duplicates	ChEBI30306
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30306.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30306.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30306.sdf