CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104148_t1 (4289)

Formula C₂₂H₁₉NO₅

MW 377.4

InChIKey HYCPTCFFZXTACB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.4809

PSA 73.69

MR 107.183

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.36663

PM7_Total_Energy_ev -4619.04616

PM7_Electronic_Energy_ev -37317.48609

PM7_Dipole_Debye 6.75505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 372.62

PM7_COSMO_Volue_cubic_ang 440.69

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 3.1849781406373454

OPENEYE_Name 5-(2-naphthyl)-4-(3,4,5-trimethoxyphenyl)-3~{H}-oxazol-2-one

SMILES c1ccc2cc(ccc2c1)c3c([nH]c(=O)o3)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)c1[nH]c(=O)oc1c1ccc2c(c1)cccc2

InChI 1/C22H19NO5/c1-25-17-11-16(12-18(26-2)21(17)27-3)19-20(28-22(24)23-19)15-9-8-13-6-4-5-7-14(13)10-15/h4-12H,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H19NO5/c1-25-17-11-16(12-18(26-2)21(17)27-3)19-20(28-22(24)23-19)15-9-8-13-6-4-5-7-14(13)10-15/h4-12H,1-3H3,(H,23,24)

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,16,19,23,25,26,27,28,24/E:(1,2)(11,12)(17,18)(25,26)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;s6d7;d8s9;s8;d9;d14s15;s13;s12d17;;;;;s17s19;s18s19;d19;s14s20;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:-5.0445,3.3986,0;-4.2972,4.0716,0;-4.8336,2.4205,0;-3.3391,3.7665,0;-3.6727,1.1299,0;-2.7175,.818,0;-2.1799,2.4778,0;-.1807,-1.7212,0;-1.583,-.6995,0;-3.882,2.1078,0;-3.1356,2.7818,0;-1.9711,1.492,0;-.5889,-.8082,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-1.7727,-2.4331,0;;-.3065,.9519,0;1.3131,.9519,0;.6303,-3.5494,0;-3.7602,-2.2097,0;-1.956,-4.1554,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-.3644,-3.4465,0;-3.1689,-1.4032,0;-2.3616,-3.2414,0;-5.5203,3.5524,0;-4.4026,4.5604,0;-5.2052,2.086,0;-2.9675,4.1011,0;-4.0443,.7953,0;-2.6135,.329,0;-1.8093,2.8134,0;.3166,-1.7734,0;-1.7851,-.2422,0;.6818,-3.0521,0;.5789,-4.0468,0;1.1277,-3.6009,0;-3.3569,-2.5053,0;-4.1634,-1.914,0;-4.0558,-2.6129,0;-2.4131,-4.3582,0;-1.7533,-4.6125,0;-1.499,-3.9527,0;1.2948,-.4048,0;

Duplicates CHEMBL104148_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104148_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104148_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104148_t1.sdf

Formula	C₂₂H₁₉NO₅
MW	377.4
InChIKey	HYCPTCFFZXTACB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.4809
PSA	73.69
MR	107.183
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.36663
PM7_Total_Energy_ev	-4619.04616
PM7_Electronic_Energy_ev	-37317.48609
PM7_Dipole_Debye	6.75505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	372.62
PM7_COSMO_Volue_cubic_ang	440.69
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	3.1849781406373454
OPENEYE_Name	5-(2-naphthyl)-4-(3,4,5-trimethoxyphenyl)-3~{H}-oxazol-2-one
SMILES	c1ccc2cc(ccc2c1)c3c([nH]c(=O)o3)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)c1[nH]c(=O)oc1c1ccc2c(c1)cccc2
InChI	1/C22H19NO5/c1-25-17-11-16(12-18(26-2)21(17)27-3)19-20(28-22(24)23-19)15-9-8-13-6-4-5-7-14(13)10-15/h4-12H,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H19NO5/c1-25-17-11-16(12-18(26-2)21(17)27-3)19-20(28-22(24)23-19)15-9-8-13-6-4-5-7-14(13)10-15/h4-12H,1-3H3,(H,23,24)
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,16,19,23,25,26,27,28,24/E:(1,2)(11,12)(17,18)(25,26)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;s6d7;d8s9;s8;d9;d14s15;s13;s12d17;;;;;s17s19;s18s19;d19;s14s20;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:-5.0445,3.3986,0;-4.2972,4.0716,0;-4.8336,2.4205,0;-3.3391,3.7665,0;-3.6727,1.1299,0;-2.7175,.818,0;-2.1799,2.4778,0;-.1807,-1.7212,0;-1.583,-.6995,0;-3.882,2.1078,0;-3.1356,2.7818,0;-1.9711,1.492,0;-.5889,-.8082,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-1.7727,-2.4331,0;;-.3065,.9519,0;1.3131,.9519,0;.6303,-3.5494,0;-3.7602,-2.2097,0;-1.956,-4.1554,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-.3644,-3.4465,0;-3.1689,-1.4032,0;-2.3616,-3.2414,0;-5.5203,3.5524,0;-4.4026,4.5604,0;-5.2052,2.086,0;-2.9675,4.1011,0;-4.0443,.7953,0;-2.6135,.329,0;-1.8093,2.8134,0;.3166,-1.7734,0;-1.7851,-.2422,0;.6818,-3.0521,0;.5789,-4.0468,0;1.1277,-3.6009,0;-3.3569,-2.5053,0;-4.1634,-1.914,0;-4.0558,-2.6129,0;-2.4131,-4.3582,0;-1.7533,-4.6125,0;-1.499,-3.9527,0;1.2948,-.4048,0;
Duplicates	CHEMBL104148_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104148_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104148_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104148_t1.sdf