CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31076 (9106)

Formula C₁₃H₁₀N₂O

MW 210.23

InChIKey PIGCSKVALLVWKU-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.8447

PSA 58.88

MR 66.4791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.63146

PM7_Total_Energy_ev -2399.33405

PM7_Electronic_Energy_ev -14608.38142

PM7_Dipole_Debye 4.17536

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.904

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 229.74

PM7_COSMO_Volue_cubic_ang 243.24

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 7.904

PM7_Energy_Gap_ev 7.216

PM7_Global_Hardness_ev 3.608

PM7_Global_Softness_ev 0.2771618625277162

PM7_Chemical_Potential_ev -4.296

PM7_Electronigativity_ev 4.296

PM7_Back_Donation_Energy_ev -0.902

PM7_Electrophilicity_ev 2.5575964523281596

OPENEYE_Name 2-amino-10~{H}-acridin-9-one

SMILES c1ccc2c(c1)c(=O)c3cc(ccc3[nH]2)N

Canonical_SMILES Nc1ccc2c(c1)c(=O)c1c([nH]2)cccc1

InChI 1/C13H10N2O/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h1-7H,14H2,(H,15,16)/f/h15H

InChI_3D 1S/C13H10N2O/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h1-7H,14H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,13,15,14,16/F:m/rA:26nCCCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8s9;s10s11;s12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.6012,.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;2.5985,1.5067,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;2.6033,-2.0046,0;6.0821,1.0022,0;6.5146,.2519,0;

Duplicates ChEBI31076

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31076.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31076.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31076.sdf

Formula	C₁₃H₁₀N₂O
MW	210.23
InChIKey	PIGCSKVALLVWKU-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.8447
PSA	58.88
MR	66.4791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.63146
PM7_Total_Energy_ev	-2399.33405
PM7_Electronic_Energy_ev	-14608.38142
PM7_Dipole_Debye	4.17536
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.904
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	229.74
PM7_COSMO_Volue_cubic_ang	243.24
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	7.904
PM7_Energy_Gap_ev	7.216
PM7_Global_Hardness_ev	3.608
PM7_Global_Softness_ev	0.2771618625277162
PM7_Chemical_Potential_ev	-4.296
PM7_Electronigativity_ev	4.296
PM7_Back_Donation_Energy_ev	-0.902
PM7_Electrophilicity_ev	2.5575964523281596
OPENEYE_Name	2-amino-10~{H}-acridin-9-one
SMILES	c1ccc2c(c1)c(=O)c3cc(ccc3[nH]2)N
Canonical_SMILES	Nc1ccc2c(c1)c(=O)c1c([nH]2)cccc1
InChI	1/C13H10N2O/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h1-7H,14H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H10N2O/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h1-7H,14H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,13,15,14,16/F:m/rA:26nCCCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8s9;s10s11;s12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.6012,.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;2.5985,1.5067,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;2.6033,-2.0046,0;6.0821,1.0022,0;6.5146,.2519,0;
Duplicates	ChEBI31076
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31076.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31076.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31076.sdf