CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197864 (2540771)

Formula C₁₈H₁₆N₂O₃

MW 308.34

InChIKey GQLNLRYUOQZLHL-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.5119

PSA 82.19

MR 87.1382

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.86055

PM7_Total_Energy_ev -3684.54808

PM7_Electronic_Energy_ev -27005.93808

PM7_Dipole_Debye 1.97726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 315.58

PM7_COSMO_Volue_cubic_ang 369.2

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.938

PM7_Electronigativity_ev 4.938

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.9463320444659256

OPENEYE_Name 3-benzoyl-~{N}-(2-hydroxyethyl)-1~{H}-indole-5-carboxamide

SMILES c1ccc(cc1)C(=O)c2c[nH]c3c2cc(cc3)C(=O)NCCO

Canonical_SMILES OCCNC(=O)c1ccc2c(c1)c(c[nH]2)C(=O)c1ccccc1

InChI 1/C18H16N2O3/c21-9-8-19-18(23)13-6-7-16-14(10-13)15(11-20-16)17(22)12-4-2-1-3-5-12/h1-7,10-11,20-21H,8-9H2,(H,19,23)/f/h19H

InChI_3D 1S/C18H16N2O3/c21-9-8-19-18(23)13-6-7-16-14(10-13)15(11-20-16)17(22)12-4-2-1-3-5-12/h1-7,10-11,20-21H,8-9H2,(H,19,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,17,18,8,9,11,12,10,13,14,15,16,20,19,23,21,22/E:(2,3)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;s6d8;d9s10;s7d10;s11s13;s12;;s17;s9s14;s16s17;d15;d16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s20;s23;/rC:5.9474,-1.8896,0;5.6411,-.9376,0;5.2803,-2.6347,0;4.6579,-.7286,0;4.2971,-2.4256,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;-.8653,-.5013,0;-2.5974,-.5038,0;-3.4627,-1.005,0;2.6938,1.3169,0;-1.732,-.0025,0;2.3336,-2.0067,0;-.8639,-1.5013,0;-4.328,-1.5063,0;6.4364,-1.9936,0;5.9763,-.5665,0;5.4355,-3.11,0;4.5048,-.2526,0;3.9636,-2.7982,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.3467,-.9364,0;-2.848,-.0711,0;-3.7133,-.5724,0;-3.212,-1.4377,0;2.8483,1.7924,0;-1.7328,.4975,0;-4.7613,-1.2569,0;

Duplicates CHEMBL5197864

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197864.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197864.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197864.sdf

Formula	C₁₈H₁₆N₂O₃
MW	308.34
InChIKey	GQLNLRYUOQZLHL-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.5119
PSA	82.19
MR	87.1382
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.86055
PM7_Total_Energy_ev	-3684.54808
PM7_Electronic_Energy_ev	-27005.93808
PM7_Dipole_Debye	1.97726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	315.58
PM7_COSMO_Volue_cubic_ang	369.2
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.938
PM7_Electronigativity_ev	4.938
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.9463320444659256
OPENEYE_Name	3-benzoyl-~{N}-(2-hydroxyethyl)-1~{H}-indole-5-carboxamide
SMILES	c1ccc(cc1)C(=O)c2c[nH]c3c2cc(cc3)C(=O)NCCO
Canonical_SMILES	OCCNC(=O)c1ccc2c(c1)c(c[nH]2)C(=O)c1ccccc1
InChI	1/C18H16N2O3/c21-9-8-19-18(23)13-6-7-16-14(10-13)15(11-20-16)17(22)12-4-2-1-3-5-12/h1-7,10-11,20-21H,8-9H2,(H,19,23)/f/h19H
InChI_3D	1S/C18H16N2O3/c21-9-8-19-18(23)13-6-7-16-14(10-13)15(11-20-16)17(22)12-4-2-1-3-5-12/h1-7,10-11,20-21H,8-9H2,(H,19,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,17,18,8,9,11,12,10,13,14,15,16,20,19,23,21,22/E:(2,3)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;s6d8;d9s10;s7d10;s11s13;s12;;s17;s9s14;s16s17;d15;d16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s20;s23;/rC:5.9474,-1.8896,0;5.6411,-.9376,0;5.2803,-2.6347,0;4.6579,-.7286,0;4.2971,-2.4256,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;-.8653,-.5013,0;-2.5974,-.5038,0;-3.4627,-1.005,0;2.6938,1.3169,0;-1.732,-.0025,0;2.3336,-2.0067,0;-.8639,-1.5013,0;-4.328,-1.5063,0;6.4364,-1.9936,0;5.9763,-.5665,0;5.4355,-3.11,0;4.5048,-.2526,0;3.9636,-2.7982,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.3467,-.9364,0;-2.848,-.0711,0;-3.7133,-.5724,0;-3.212,-1.4377,0;2.8483,1.7924,0;-1.7328,.4975,0;-4.7613,-1.2569,0;
Duplicates	CHEMBL5197864
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197864.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197864.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197864.sdf