CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103631_s0 (3742)

Formula C₂₅H₁₉NO₄

MW 397.43

InChIKey JHTFPOOWJFSFAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 4.9354

PSA 57.65

MR 113.594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.18297

PM7_Total_Energy_ev -4692.33808

PM7_Electronic_Energy_ev -39267.27678

PM7_Dipole_Debye 2.10183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -1.165

PM7_COSMO_Area_square_ang 401.9

PM7_COSMO_Volue_cubic_ang 463.33

PM7_Electron_Affinity_ev 1.165

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 3.278762894906512

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

SMILES c1ccc(cc1)c2cc(c3ccccc3n2)C(c4ccc5c(c4)OCO5)C(=O)OC

Canonical_SMILES COC(=O)[C@@H](c1cc(nc2c1cccc2)c1ccccc1)c1ccc2c(c1)OCO2

InChI 1/C25H19NO4/c1-28-25(27)24(17-11-12-22-23(13-17)30-15-29-22)19-14-21(16-7-3-2-4-8-16)26-20-10-6-5-9-18(19)20/h2-14,24H,15H2,1H3

InChI_3D 1S/C25H19NO4/c1-28-25(27)24(17-11-12-22-23(13-17)30-15-29-22)19-14-21(16-7-3-2-4-8-16)26-20-10-6-5-9-18(19)20/h2-14,24H,15H2,1H3/t24-/m1/s1

AuxInfo 1/0/N:24,1,3,4,2,5,7,8,6,10,9,11,12,13,23,15,16,14,17,18,21,19,20,25,22,26,27,30,28,29/E:(3,4)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;;d6;d7s8;s9d12;d13s14;d10s14;s11;s12d19;s13s15;;;;s16s17s22;s18d21;d22;s19s23;s20s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s24;s25;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;1.7112,-4.5045,0;.8707,1.5185,0;1.7012,-5.5101,0;3.4475,-4.5116,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.5844,-4.0052,0;2.6039,-.5053,0;1.7414,1.0089,0;2.573,-6.0115,0;3.4472,-5.5116,0;3.4848,1.0014,0;3.5941,-2.2608,0;3.7794,-7.1069,0;5.0893,-3.1352,0;2.5941,-2.2553,0;2.6125,1.5125,0;4.0989,-1.3976,0;2.7784,-6.9974,0;4.1929,-6.1886,0;4.0893,-3.1296,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;1.28,-4.2514,0;.8707,2.0185,0;1.2671,-5.7583,0;3.8814,-4.2632,0;3.9121,-.2597,0;3.6734,-7.5956,0;4.2543,-7.2635,0;5.0865,-3.6352,0;5.0921,-2.6352,0;5.5893,-3.138,0;2.0942,-2.2525,0;

Duplicates CHEMBL103631_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103631_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103631_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103631_s0.sdf

Formula	C₂₅H₁₉NO₄
MW	397.43
InChIKey	JHTFPOOWJFSFAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	4.9354
PSA	57.65
MR	113.594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.18297
PM7_Total_Energy_ev	-4692.33808
PM7_Electronic_Energy_ev	-39267.27678
PM7_Dipole_Debye	2.10183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-1.165
PM7_COSMO_Area_square_ang	401.9
PM7_COSMO_Volue_cubic_ang	463.33
PM7_Electron_Affinity_ev	1.165
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	3.278762894906512
OPENEYE_Name	methyl (2~{R})-2-(1,3-benzodioxol-5-yl)-2-(2-phenyl-4-quinolyl)acetate
SMILES	c1ccc(cc1)c2cc(c3ccccc3n2)C(c4ccc5c(c4)OCO5)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H](c1cc(nc2c1cccc2)c1ccccc1)c1ccc2c(c1)OCO2
InChI	1/C25H19NO4/c1-28-25(27)24(17-11-12-22-23(13-17)30-15-29-22)19-14-21(16-7-3-2-4-8-16)26-20-10-6-5-9-18(19)20/h2-14,24H,15H2,1H3
InChI_3D	1S/C25H19NO4/c1-28-25(27)24(17-11-12-22-23(13-17)30-15-29-22)19-14-21(16-7-3-2-4-8-16)26-20-10-6-5-9-18(19)20/h2-14,24H,15H2,1H3/t24-/m1/s1
AuxInfo	1/0/N:24,1,3,4,2,5,7,8,6,10,9,11,12,13,23,15,16,14,17,18,21,19,20,25,22,26,27,30,28,29/E:(3,4)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;;d6;d7s8;s9d12;d13s14;d10s14;s11;s12d19;s13s15;;;;s16s17s22;s18d21;d22;s19s23;s20s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s24;s25;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;1.7112,-4.5045,0;.8707,1.5185,0;1.7012,-5.5101,0;3.4475,-4.5116,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.5844,-4.0052,0;2.6039,-.5053,0;1.7414,1.0089,0;2.573,-6.0115,0;3.4472,-5.5116,0;3.4848,1.0014,0;3.5941,-2.2608,0;3.7794,-7.1069,0;5.0893,-3.1352,0;2.5941,-2.2553,0;2.6125,1.5125,0;4.0989,-1.3976,0;2.7784,-6.9974,0;4.1929,-6.1886,0;4.0893,-3.1296,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;1.28,-4.2514,0;.8707,2.0185,0;1.2671,-5.7583,0;3.8814,-4.2632,0;3.9121,-.2597,0;3.6734,-7.5956,0;4.2543,-7.2635,0;5.0865,-3.6352,0;5.0921,-2.6352,0;5.5893,-3.138,0;2.0942,-2.2525,0;
Duplicates	CHEMBL103631_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103631_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103631_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103631_s0.sdf