CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193462 (2535959)

Formula C₁₉H₁₇NO₃

MW 307.35

InChIKey YPBAMOJSSTUAOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.2372

PSA 53.68

MR 90.2485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.56616

PM7_Total_Energy_ev -3634.05427

PM7_Electronic_Energy_ev -27716.10256

PM7_Dipole_Debye 5.10222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 310.28

PM7_COSMO_Volue_cubic_ang 372.29

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 2.79163786163522

OPENEYE_Name 5-(2-hydroxyphenyl)-~{N}-methyl-~{N}-(o-tolyl)furan-2-carboxamide

SMILES c1ccc(c(c1)c2ccc(o2)C(=O)N(c3ccccc3C)C)O

Canonical_SMILES Oc1ccccc1c1ccc(o1)C(=O)N(c1ccccc1C)C

InChI 1/C19H17NO3/c1-13-7-3-5-9-15(13)20(2)19(22)18-12-11-17(23-18)14-8-4-6-10-16(14)21/h3-12,21H,1-2H3

InChI_3D 1S/C19H17NO3/c1-13-7-3-5-9-15(13)20(2)19(22)18-12-11-17(23-18)14-8-4-6-10-16(14)21/h3-12,21H,1-2H3

AuxInfo 1/0/N:18,19,2,1,3,4,6,5,7,8,9,10,12,11,13,14,15,16,17,20,23,21,22/rA:40nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;s9;d5;d6;d7s12;d8s11;d9s11;d10;s16;s12;;s13s17s19;d17;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s23;/rC:-2.4154,2.5529,0;5.8714,1.5156,0;5.1311,2.1879,0;-3.1622,1.8878,0;-1.4642,2.2442,0;5.6649,.5371,0;4.1746,1.8786,0;-2.9557,.904,0;;1.0015,0,0;-1.2577,1.2604,0;4.7085,.2278,0;3.9585,.897,0;-2.0024,.5853,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.3473,-1.4845,0;2.7977,-.3885,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-1.797,-.3933,0;-2.5181,3.0422,0;6.3471,1.6694,0;5.2364,2.6767,0;-3.6371,2.0442,0;-1.0922,2.5783,0;6.0365,.2025,0;3.8045,2.2148,0;-3.3291,.5715,0;-.2944,-.4041,0;1.2949,-.4049,0;3.858,-1.3813,0;4.8365,-1.5877,0;4.2441,-1.9738,0;3.2866,-.4932,0;2.3088,-.2839,0;2.6931,-.8775,0;-2.1694,-.7269,0;

Duplicates CHEMBL5193462

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193462.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193462.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193462.sdf

Formula	C₁₉H₁₇NO₃
MW	307.35
InChIKey	YPBAMOJSSTUAOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.2372
PSA	53.68
MR	90.2485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.56616
PM7_Total_Energy_ev	-3634.05427
PM7_Electronic_Energy_ev	-27716.10256
PM7_Dipole_Debye	5.10222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	310.28
PM7_COSMO_Volue_cubic_ang	372.29
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	2.79163786163522
OPENEYE_Name	5-(2-hydroxyphenyl)-~{N}-methyl-~{N}-(o-tolyl)furan-2-carboxamide
SMILES	c1ccc(c(c1)c2ccc(o2)C(=O)N(c3ccccc3C)C)O
Canonical_SMILES	Oc1ccccc1c1ccc(o1)C(=O)N(c1ccccc1C)C
InChI	1/C19H17NO3/c1-13-7-3-5-9-15(13)20(2)19(22)18-12-11-17(23-18)14-8-4-6-10-16(14)21/h3-12,21H,1-2H3
InChI_3D	1S/C19H17NO3/c1-13-7-3-5-9-15(13)20(2)19(22)18-12-11-17(23-18)14-8-4-6-10-16(14)21/h3-12,21H,1-2H3
AuxInfo	1/0/N:18,19,2,1,3,4,6,5,7,8,9,10,12,11,13,14,15,16,17,20,23,21,22/rA:40nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;s9;d5;d6;d7s12;d8s11;d9s11;d10;s16;s12;;s13s17s19;d17;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s23;/rC:-2.4154,2.5529,0;5.8714,1.5156,0;5.1311,2.1879,0;-3.1622,1.8878,0;-1.4642,2.2442,0;5.6649,.5371,0;4.1746,1.8786,0;-2.9557,.904,0;;1.0015,0,0;-1.2577,1.2604,0;4.7085,.2278,0;3.9585,.897,0;-2.0024,.5853,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.3473,-1.4845,0;2.7977,-.3885,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-1.797,-.3933,0;-2.5181,3.0422,0;6.3471,1.6694,0;5.2364,2.6767,0;-3.6371,2.0442,0;-1.0922,2.5783,0;6.0365,.2025,0;3.8045,2.2148,0;-3.3291,.5715,0;-.2944,-.4041,0;1.2949,-.4049,0;3.858,-1.3813,0;4.8365,-1.5877,0;4.2441,-1.9738,0;3.2866,-.4932,0;2.3088,-.2839,0;2.6931,-.8775,0;-2.1694,-.7269,0;
Duplicates	CHEMBL5193462
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193462.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193462.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193462.sdf