CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109805 (10563)

Formula C₁₈H₁₈N₂O

MW 278.35

InChIKey OSHHQNITRNVSKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.4505

PSA 25.24

MR 85.5845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.30139

PM7_Total_Energy_ev -3120.63511

PM7_Electronic_Energy_ev -23785.24117

PM7_Dipole_Debye 5.37847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 296.37

PM7_COSMO_Volue_cubic_ang 353.9

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -4.279

PM7_Electronigativity_ev 4.279

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 2.22152887648629

OPENEYE_Name ~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]benzamide

SMILES c1ccc(cc1)C(=O)N(C)Cc2cc3ccccc3n2C

Canonical_SMILES CN(C(=O)c1ccccc1)Cc1cc2c(n1C)cccc2

InChI 1/C18H18N2O/c1-19(18(21)14-8-4-3-5-9-14)13-16-12-15-10-6-7-11-17(15)20(16)2/h3-12H,13H2,1-2H3

InChI_3D 1S/C18H18N2O/c1-19(18(21)14-8-4-3-5-9-14)13-16-12-15-10-6-7-11-17(15)20(16)2/h3-12H,13H2,1-2H3

AuxInfo 1/0/N:17,16,1,3,4,2,5,7,8,6,9,10,18,12,11,14,13,15,20,19,21/E:(4,5)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6s10;d7s8;d9s11;d10;s12;;;s14;s13s14s16;s15s17s18;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;/rC:9.5462,1.3687,0;;9.0487,.5012,0;9.0486,2.2362,0;0,1.0058,0;.868,-.4978,0;8.0435,.5011,0;8.0434,2.2361,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;7.5357,1.3686,0;1.736,1.0058,0;3.2858,.5023,0;5.7857,1.3685,0;3.0028,2.268,0;5.7858,-.3636,0;4.2858,.5024,0;2.6938,1.3169,0;5.2858,.5024,0;5.2857,2.2345,0;10.0462,1.3687,0;-.4327,-.2506,0;9.2994,.0685,0;9.2992,2.6688,0;-.4337,1.2545,0;.8677,-.9978,0;7.7948,.0673,0;7.7947,2.6698,0;.868,2.0138,0;2.8483,-.788,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.2188,-.1136,0;5.3529,-.6136,0;6.0359,-.7966,0;4.2858,1.0024,0;4.2858,.0024,0;

Duplicates CHEMBL109805

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109805.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109805.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109805.sdf

Formula	C₁₈H₁₈N₂O
MW	278.35
InChIKey	OSHHQNITRNVSKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.4505
PSA	25.24
MR	85.5845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.30139
PM7_Total_Energy_ev	-3120.63511
PM7_Electronic_Energy_ev	-23785.24117
PM7_Dipole_Debye	5.37847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	296.37
PM7_COSMO_Volue_cubic_ang	353.9
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-4.279
PM7_Electronigativity_ev	4.279
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	2.22152887648629
OPENEYE_Name	~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]benzamide
SMILES	c1ccc(cc1)C(=O)N(C)Cc2cc3ccccc3n2C
Canonical_SMILES	CN(C(=O)c1ccccc1)Cc1cc2c(n1C)cccc2
InChI	1/C18H18N2O/c1-19(18(21)14-8-4-3-5-9-14)13-16-12-15-10-6-7-11-17(15)20(16)2/h3-12H,13H2,1-2H3
InChI_3D	1S/C18H18N2O/c1-19(18(21)14-8-4-3-5-9-14)13-16-12-15-10-6-7-11-17(15)20(16)2/h3-12H,13H2,1-2H3
AuxInfo	1/0/N:17,16,1,3,4,2,5,7,8,6,9,10,18,12,11,14,13,15,20,19,21/E:(4,5)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6s10;d7s8;d9s11;d10;s12;;;s14;s13s14s16;s15s17s18;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;/rC:9.5462,1.3687,0;;9.0487,.5012,0;9.0486,2.2362,0;0,1.0058,0;.868,-.4978,0;8.0435,.5011,0;8.0434,2.2361,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;7.5357,1.3686,0;1.736,1.0058,0;3.2858,.5023,0;5.7857,1.3685,0;3.0028,2.268,0;5.7858,-.3636,0;4.2858,.5024,0;2.6938,1.3169,0;5.2858,.5024,0;5.2857,2.2345,0;10.0462,1.3687,0;-.4327,-.2506,0;9.2994,.0685,0;9.2992,2.6688,0;-.4337,1.2545,0;.8677,-.9978,0;7.7948,.0673,0;7.7947,2.6698,0;.868,2.0138,0;2.8483,-.788,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.2188,-.1136,0;5.3529,-.6136,0;6.0359,-.7966,0;4.2858,1.0024,0;4.2858,.0024,0;
Duplicates	CHEMBL109805
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109805.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109805.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109805.sdf