CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106277 (6597)

Formula C₁₅H₁₁NO

MW 221.26

InChIKey PIBZGMVFXCKDER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.5089

PSA 29.96

MR 69.6025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.77114

PM7_Total_Energy_ev -2470.94658

PM7_Electronic_Energy_ev -15697.16053

PM7_Dipole_Debye 2.57987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -1.957

PM7_COSMO_Area_square_ang 244.84

PM7_COSMO_Volue_cubic_ang 263.31

PM7_Electron_Affinity_ev 1.957

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 6.726

PM7_Global_Hardness_ev 3.363

PM7_Global_Softness_ev 0.29735355337496283

PM7_Chemical_Potential_ev -5.32

PM7_Electronigativity_ev 5.32

PM7_Back_Donation_Energy_ev -0.84075

PM7_Electrophilicity_ev 4.207909604519774

OPENEYE_Name 2-methylacridine-9-carbaldehyde

SMILES c1ccc2c(c1)c(c3cc(ccc3n2)C)C=O

Canonical_SMILES O=Cc1c2cc(C)ccc2nc2c1cccc2

InChI 1/C15H11NO/c1-10-6-7-15-12(8-10)13(9-17)11-4-2-3-5-14(11)16-15/h2-9H,1H3

InChI_3D 1S/C15H11NO/c1-10-6-7-15-12(8-10)13(9-17)11-4-2-3-5-14(11)16-15/h2-9H,1H3

AuxInfo 1/0/N:15,1,2,3,5,4,6,7,14,11,8,9,10,12,13,16,17/rA:28nCCCCCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s8d9;s4d7;d5s8;s6s9;s10;s11;s12d13;d14;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;2.6012,.5067,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5985,1.5067,0;6.0818,.5022,0;2.6038,-1.5046,0;3.4632,2.009,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;2.1648,1.7555,0;6.3315,.069,0;5.8321,.9354,0;6.5149,.7519,0;

Duplicates CHEMBL106277

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106277.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106277.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106277.sdf

Formula	C₁₅H₁₁NO
MW	221.26
InChIKey	PIBZGMVFXCKDER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.5089
PSA	29.96
MR	69.6025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.77114
PM7_Total_Energy_ev	-2470.94658
PM7_Electronic_Energy_ev	-15697.16053
PM7_Dipole_Debye	2.57987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-1.957
PM7_COSMO_Area_square_ang	244.84
PM7_COSMO_Volue_cubic_ang	263.31
PM7_Electron_Affinity_ev	1.957
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	6.726
PM7_Global_Hardness_ev	3.363
PM7_Global_Softness_ev	0.29735355337496283
PM7_Chemical_Potential_ev	-5.32
PM7_Electronigativity_ev	5.32
PM7_Back_Donation_Energy_ev	-0.84075
PM7_Electrophilicity_ev	4.207909604519774
OPENEYE_Name	2-methylacridine-9-carbaldehyde
SMILES	c1ccc2c(c1)c(c3cc(ccc3n2)C)C=O
Canonical_SMILES	O=Cc1c2cc(C)ccc2nc2c1cccc2
InChI	1/C15H11NO/c1-10-6-7-15-12(8-10)13(9-17)11-4-2-3-5-14(11)16-15/h2-9H,1H3
InChI_3D	1S/C15H11NO/c1-10-6-7-15-12(8-10)13(9-17)11-4-2-3-5-14(11)16-15/h2-9H,1H3
AuxInfo	1/0/N:15,1,2,3,5,4,6,7,14,11,8,9,10,12,13,16,17/rA:28nCCCCCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s8d9;s4d7;d5s8;s6s9;s10;s11;s12d13;d14;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;2.6012,.5067,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5985,1.5067,0;6.0818,.5022,0;2.6038,-1.5046,0;3.4632,2.009,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;2.1648,1.7555,0;6.3315,.069,0;5.8321,.9354,0;6.5149,.7519,0;
Duplicates	CHEMBL106277
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106277.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106277.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106277.sdf