CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198645 (2541575)

Formula C₁₇H₁₃NO₃

MW 279.29

InChIKey BSAMJUMUVIJRQG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.1855

PSA 59.16

MR 79.4527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.60932

PM7_Total_Energy_ev -3334.74752

PM7_Electronic_Energy_ev -21929.14735

PM7_Dipole_Debye 7.19995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 301.15

PM7_COSMO_Volue_cubic_ang 324.27

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 3.045676144031407

OPENEYE_Name methyl 3-benzoyl-1~{H}-indole-6-carboxylate

SMILES c1ccc(cc1)C(=O)c2c[nH]c3c2ccc(c3)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)[nH]cc2C(=O)c1ccccc1

InChI 1/C17H13NO3/c1-21-17(20)12-7-8-13-14(10-18-15(13)9-12)16(19)11-5-3-2-4-6-11/h2-10,18H,1H3

InChI_3D 1S/C17H13NO3/c1-21-17(20)12-7-8-13-14(10-18-15(13)9-12)16(19)11-5-3-2-4-6-11/h2-10,18H,1H3

AuxInfo 1/0/N:17,1,2,3,5,6,7,4,8,9,11,12,10,13,14,15,16,18,19,20,21/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d5s6;s7d8;d9s10;s8d10;s11s13;s12;;s9s14;d15;d16;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;/rC:5.9474,-1.8896,0;5.6411,-.9376,0;5.2803,-2.6347,0;.868,-.4978,0;4.6579,-.7286,0;4.2971,-2.4256,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;-.8675,1.5032,0;-1.7291,.0007,0;2.6938,1.3169,0;2.3336,-2.0067,0;-.8705,2.5032,0;-1.732,1.0007,0;6.4364,-1.9936,0;5.9763,-.5665,0;5.4355,-3.11,0;.8677,-.9978,0;4.5048,-.2526,0;3.9636,-2.7982,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;-2.2291,-.0008,0;-1.2291,.0022,0;-1.7276,-.4993,0;2.8483,1.7924,0;

Duplicates CHEMBL5198645

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198645.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198645.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198645.sdf

Formula	C₁₇H₁₃NO₃
MW	279.29
InChIKey	BSAMJUMUVIJRQG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.1855
PSA	59.16
MR	79.4527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.60932
PM7_Total_Energy_ev	-3334.74752
PM7_Electronic_Energy_ev	-21929.14735
PM7_Dipole_Debye	7.19995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	301.15
PM7_COSMO_Volue_cubic_ang	324.27
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	3.045676144031407
OPENEYE_Name	methyl 3-benzoyl-1~{H}-indole-6-carboxylate
SMILES	c1ccc(cc1)C(=O)c2c[nH]c3c2ccc(c3)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)[nH]cc2C(=O)c1ccccc1
InChI	1/C17H13NO3/c1-21-17(20)12-7-8-13-14(10-18-15(13)9-12)16(19)11-5-3-2-4-6-11/h2-10,18H,1H3
InChI_3D	1S/C17H13NO3/c1-21-17(20)12-7-8-13-14(10-18-15(13)9-12)16(19)11-5-3-2-4-6-11/h2-10,18H,1H3
AuxInfo	1/0/N:17,1,2,3,5,6,7,4,8,9,11,12,10,13,14,15,16,18,19,20,21/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d5s6;s7d8;d9s10;s8d10;s11s13;s12;;s9s14;d15;d16;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;/rC:5.9474,-1.8896,0;5.6411,-.9376,0;5.2803,-2.6347,0;.868,-.4978,0;4.6579,-.7286,0;4.2971,-2.4256,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;-.8675,1.5032,0;-1.7291,.0007,0;2.6938,1.3169,0;2.3336,-2.0067,0;-.8705,2.5032,0;-1.732,1.0007,0;6.4364,-1.9936,0;5.9763,-.5665,0;5.4355,-3.11,0;.8677,-.9978,0;4.5048,-.2526,0;3.9636,-2.7982,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;-2.2291,-.0008,0;-1.2291,.0022,0;-1.7276,-.4993,0;2.8483,1.7924,0;
Duplicates	CHEMBL5198645
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198645.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198645.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198645.sdf