CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104637 (4820)

Formula C₁₇H₁₅NO₂

MW 265.31

InChIKey QZVJIIKWCINHPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.7159

PSA 42.09

MR 79.6312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.06687

PM7_Total_Energy_ev -3066.52559

PM7_Electronic_Energy_ev -21181.83365

PM7_Dipole_Debye 4.81457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.346

PM7_COSMO_Area_square_ang 290.81

PM7_COSMO_Volue_cubic_ang 320.91

PM7_Electron_Affinity_ev 0.346

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.448830380655973

OPENEYE_Name (4-methoxyphenyl)-(2-methyl-1~{H}-indol-3-yl)methanone

SMILES c1ccc2c(c1)c(c([nH]2)C)C(=O)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)C(=O)c1c(C)[nH]c2c1cccc2

InChI 1/C17H15NO2/c1-11-16(14-5-3-4-6-15(14)18-11)17(19)12-7-9-13(20-2)10-8-12/h3-10,18H,1-2H3

InChI_3D 1S/C17H15NO2/c1-11-16(14-5-3-4-6-15(14)18-11)17(19)12-7-9-13(20-2)10-8-12/h3-10,18H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,6,4,5,7,8,14,10,13,9,12,11,15,18,19,20/E:(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10s11;s14;;s12s14;d15;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;5.3815,-.8824,0;5.0207,-2.5795,0;.868,1.5138,0;6.3648,-1.0915,0;6.004,-2.7885,0;1.736,-.0012,0;4.7145,-1.6275,0;2.6938,-.3125,0;1.736,1.0058,0;6.681,-2.0456,0;3.2858,.5023,0;3.0028,-1.2636,0;4.2858,.5024,0;8.3283,-1.5104,0;2.6938,1.3169,0;2.3336,-2.0067,0;7.6591,-2.2535,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2264,-.4071,0;4.6856,-2.9506,0;.868,2.0138,0;6.6982,-.7189,0;6.157,-3.2645,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;7.9567,-1.1758,0;8.6998,-1.845,0;8.6628,-1.1389,0;2.8483,1.7924,0;

Duplicates CHEMBL104637

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104637.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104637.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104637.sdf

Formula	C₁₇H₁₅NO₂
MW	265.31
InChIKey	QZVJIIKWCINHPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.7159
PSA	42.09
MR	79.6312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.06687
PM7_Total_Energy_ev	-3066.52559
PM7_Electronic_Energy_ev	-21181.83365
PM7_Dipole_Debye	4.81457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.346
PM7_COSMO_Area_square_ang	290.81
PM7_COSMO_Volue_cubic_ang	320.91
PM7_Electron_Affinity_ev	0.346
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.448830380655973
OPENEYE_Name	(4-methoxyphenyl)-(2-methyl-1~{H}-indol-3-yl)methanone
SMILES	c1ccc2c(c1)c(c([nH]2)C)C(=O)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)c1c(C)[nH]c2c1cccc2
InChI	1/C17H15NO2/c1-11-16(14-5-3-4-6-15(14)18-11)17(19)12-7-9-13(20-2)10-8-12/h3-10,18H,1-2H3
InChI_3D	1S/C17H15NO2/c1-11-16(14-5-3-4-6-15(14)18-11)17(19)12-7-9-13(20-2)10-8-12/h3-10,18H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,6,4,5,7,8,14,10,13,9,12,11,15,18,19,20/E:(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10s11;s14;;s12s14;d15;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;5.3815,-.8824,0;5.0207,-2.5795,0;.868,1.5138,0;6.3648,-1.0915,0;6.004,-2.7885,0;1.736,-.0012,0;4.7145,-1.6275,0;2.6938,-.3125,0;1.736,1.0058,0;6.681,-2.0456,0;3.2858,.5023,0;3.0028,-1.2636,0;4.2858,.5024,0;8.3283,-1.5104,0;2.6938,1.3169,0;2.3336,-2.0067,0;7.6591,-2.2535,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2264,-.4071,0;4.6856,-2.9506,0;.868,2.0138,0;6.6982,-.7189,0;6.157,-3.2645,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;7.9567,-1.1758,0;8.6998,-1.845,0;8.6628,-1.1389,0;2.8483,1.7924,0;
Duplicates	CHEMBL104637
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104637.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104637.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104637.sdf