CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100678 (723)

Formula C₁₈H₁₈N₂O₃

MW 310.35

InChIKey XIJAGSWGJPJOMZ-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

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 2.35

logP 2.3752

PSA 78.43

MR 84.4479

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.71522

PM7_Total_Energy_ev -3711.11737

PM7_Electronic_Energy_ev -28097.82403

PM7_Dipole_Debye 5.55952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 320.5

PM7_COSMO_Volue_cubic_ang 371.39

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 9.142

PM7_Global_Hardness_ev 4.571

PM7_Global_Softness_ev 0.2187705097352877

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -1.14275

PM7_Electrophilicity_ev 2.4721632028002625

OPENEYE_Name ~{N}-benzyl-2-(hydroxycarbamoyl)indane-2-carboxamide

SMILES c1ccc(cc1)CNC(=O)C2(Cc3ccccc3C2)C(=O)NO

Canonical_SMILES ONC(=O)C1(Cc2c(C1)cccc2)C(=O)NCc1ccccc1

InChI 1/C18H18N2O3/c21-16(19-12-13-6-2-1-3-7-13)18(17(22)20-23)10-14-8-4-5-9-15(14)11-18/h1-9,23H,10-12H2,(H,19,21)(H,20,22)/f/h19-20H

InChI_3D 1S/C18H18N2O3/c21-16(19-12-13-6-2-1-3-7-13)18(17(22)20-23)10-14-8-4-5-9-15(14)11-18/h1-9,23H,10-12H2,(H,19,21)(H,20,22)

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,15,16,18,12,10,11,13,14,17,19,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;s13s14s15s16;s12;s13s18;s14;d13;d14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s18;s18;s19;s20;s23;/rC:7.3583,4.3293,0;;0,-1.0058,0;7.5691,3.3518,0;6.4081,4.641,0;.868,.5079,0;.868,-1.5037,0;6.8222,2.6791,0;5.6611,3.9684,0;1.736,0,0;1.736,-1.0071,0;5.8644,2.984,0;4.5862,.6675,0;4.5863,-1.6745,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.1213,2.3148,0;4.3782,1.6456,0;4.3785,-2.6527,0;5.5373,.3585,0;5.5374,-1.3655,0;5.1216,-3.3218,0;7.7299,4.6639,0;-.4337,.2487,0;-.4327,-1.2564,0;8.0449,3.198,0;6.3048,5.1303,0;.868,1.0079,0;.8677,-2.0037,0;6.9276,2.1904,0;5.1861,4.1242,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.4559,1.9433,0;4.7867,2.6864,0;3.9027,1.8001,0;3.9029,-2.8072,0;5.0177,-3.8109,0;

Duplicates CHEMBL100678

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100678.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100678.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100678.sdf

Formula	C₁₈H₁₈N₂O₃
MW	310.35
InChIKey	XIJAGSWGJPJOMZ-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
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	2.35
logP	2.3752
PSA	78.43
MR	84.4479
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.71522
PM7_Total_Energy_ev	-3711.11737
PM7_Electronic_Energy_ev	-28097.82403
PM7_Dipole_Debye	5.55952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	320.5
PM7_COSMO_Volue_cubic_ang	371.39
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	9.142
PM7_Global_Hardness_ev	4.571
PM7_Global_Softness_ev	0.2187705097352877
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-1.14275
PM7_Electrophilicity_ev	2.4721632028002625
OPENEYE_Name	~{N}-benzyl-2-(hydroxycarbamoyl)indane-2-carboxamide
SMILES	c1ccc(cc1)CNC(=O)C2(Cc3ccccc3C2)C(=O)NO
Canonical_SMILES	ONC(=O)C1(Cc2c(C1)cccc2)C(=O)NCc1ccccc1
InChI	1/C18H18N2O3/c21-16(19-12-13-6-2-1-3-7-13)18(17(22)20-23)10-14-8-4-5-9-15(14)11-18/h1-9,23H,10-12H2,(H,19,21)(H,20,22)/f/h19-20H
InChI_3D	1S/C18H18N2O3/c21-16(19-12-13-6-2-1-3-7-13)18(17(22)20-23)10-14-8-4-5-9-15(14)11-18/h1-9,23H,10-12H2,(H,19,21)(H,20,22)
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,15,16,18,12,10,11,13,14,17,19,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;s13s14s15s16;s12;s13s18;s14;d13;d14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s18;s18;s19;s20;s23;/rC:7.3583,4.3293,0;;0,-1.0058,0;7.5691,3.3518,0;6.4081,4.641,0;.868,.5079,0;.868,-1.5037,0;6.8222,2.6791,0;5.6611,3.9684,0;1.736,0,0;1.736,-1.0071,0;5.8644,2.984,0;4.5862,.6675,0;4.5863,-1.6745,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.1213,2.3148,0;4.3782,1.6456,0;4.3785,-2.6527,0;5.5373,.3585,0;5.5374,-1.3655,0;5.1216,-3.3218,0;7.7299,4.6639,0;-.4337,.2487,0;-.4327,-1.2564,0;8.0449,3.198,0;6.3048,5.1303,0;.868,1.0079,0;.8677,-2.0037,0;6.9276,2.1904,0;5.1861,4.1242,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.4559,1.9433,0;4.7867,2.6864,0;3.9027,1.8001,0;3.9029,-2.8072,0;5.0177,-3.8109,0;
Duplicates	CHEMBL100678
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100678.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100678.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100678.sdf