CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103886_s0 (4004)

Formula C₁₉H₁₆N₂O₃

MW 320.35

InChIKey HBEHERBGDLPFGC-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.5894

PSA 74.44

MR 89.9394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.87055

PM7_Total_Energy_ev -3806.75825

PM7_Electronic_Energy_ev -28763.5859

PM7_Dipole_Debye 3.20437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 326.83

PM7_COSMO_Volue_cubic_ang 367.22

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -4.9645

PM7_Electronigativity_ev 4.9645

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 3.1772928000515663

OPENEYE_Name (2~{R})-2-(1,3-benzodioxol-5-yl)-2-(2-methyl-4-quinolyl)acetamide

SMILES c1ccc2c(c1)c(cc(n2)C)C(c3ccc4c(c3)OCO4)C(=O)N

Canonical_SMILES Cc1nc2ccccc2c(c1)[C@@H](c1ccc2c(c1)OCO2)C(=O)N

InChI 1/C19H16N2O3/c1-11-8-14(13-4-2-3-5-15(13)21-11)18(19(20)22)12-6-7-16-17(9-12)24-10-23-16/h2-9,18H,10H2,1H3,(H2,20,22)/f/h20H2

InChI_3D 1S/C19H16N2O3/c1-11-8-14(13-4-2-3-5-15(13)21-11)18(19(20)22)12-6-7-16-17(9-12)24-10-23-16/h2-9,18H,10H2,1H3,(H2,20,22)/t18-/m1/s1

AuxInfo 1/1/N:18,1,2,3,5,4,6,8,7,17,15,10,9,11,12,13,14,19,16,21,20,22,23,24/F:m/rA:40cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;s8;;;s15;s10s11s16;s12d15;s16;d16;s13s17;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s21;s21;/rC:;0,1.0089,0;.8707,-.4993,0;4.8434,-3.1382,0;.8707,1.5185,0;5.849,-3.1482,0;4.8505,-1.4019,0;3.4805,-.0073,0;1.7371,0,0;4.3441,-2.265,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3504,-2.2765,0;5.8505,-1.4022,0;3.4848,1.0014,0;2.5886,-3.2553,0;7.4458,-1.07,0;4.3535,1.4968,0;2.5941,-2.2553,0;2.6125,1.5125,0;1.7198,-3.7504,0;3.4518,-3.7601,0;7.3363,-2.071,0;6.5274,-.6565,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;4.5903,-3.5694,0;.8707,2.0185,0;6.0972,-3.5823,0;4.602,-.968,0;3.9121,-.2597,0;7.9344,-1.176,0;7.6023,-.5951,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;2.0942,-2.2525,0;1.2882,-3.498,0;1.717,-4.2504,0;

Duplicates CHEMBL103886_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103886_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103886_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103886_s0.sdf

Formula	C₁₉H₁₆N₂O₃
MW	320.35
InChIKey	HBEHERBGDLPFGC-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.5894
PSA	74.44
MR	89.9394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.87055
PM7_Total_Energy_ev	-3806.75825
PM7_Electronic_Energy_ev	-28763.5859
PM7_Dipole_Debye	3.20437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	326.83
PM7_COSMO_Volue_cubic_ang	367.22
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-4.9645
PM7_Electronigativity_ev	4.9645
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	3.1772928000515663
OPENEYE_Name	(2~{R})-2-(1,3-benzodioxol-5-yl)-2-(2-methyl-4-quinolyl)acetamide
SMILES	c1ccc2c(c1)c(cc(n2)C)C(c3ccc4c(c3)OCO4)C(=O)N
Canonical_SMILES	Cc1nc2ccccc2c(c1)[C@@H](c1ccc2c(c1)OCO2)C(=O)N
InChI	1/C19H16N2O3/c1-11-8-14(13-4-2-3-5-15(13)21-11)18(19(20)22)12-6-7-16-17(9-12)24-10-23-16/h2-9,18H,10H2,1H3,(H2,20,22)/f/h20H2
InChI_3D	1S/C19H16N2O3/c1-11-8-14(13-4-2-3-5-15(13)21-11)18(19(20)22)12-6-7-16-17(9-12)24-10-23-16/h2-9,18H,10H2,1H3,(H2,20,22)/t18-/m1/s1
AuxInfo	1/1/N:18,1,2,3,5,4,6,8,7,17,15,10,9,11,12,13,14,19,16,21,20,22,23,24/F:m/rA:40cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;s8;;;s15;s10s11s16;s12d15;s16;d16;s13s17;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s21;s21;/rC:;0,1.0089,0;.8707,-.4993,0;4.8434,-3.1382,0;.8707,1.5185,0;5.849,-3.1482,0;4.8505,-1.4019,0;3.4805,-.0073,0;1.7371,0,0;4.3441,-2.265,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3504,-2.2765,0;5.8505,-1.4022,0;3.4848,1.0014,0;2.5886,-3.2553,0;7.4458,-1.07,0;4.3535,1.4968,0;2.5941,-2.2553,0;2.6125,1.5125,0;1.7198,-3.7504,0;3.4518,-3.7601,0;7.3363,-2.071,0;6.5274,-.6565,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;4.5903,-3.5694,0;.8707,2.0185,0;6.0972,-3.5823,0;4.602,-.968,0;3.9121,-.2597,0;7.9344,-1.176,0;7.6023,-.5951,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;2.0942,-2.2525,0;1.2882,-3.498,0;1.717,-4.2504,0;
Duplicates	CHEMBL103886_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103886_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103886_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103886_s0.sdf