CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104148_t0 (4288)

Formula C₂₂H₁₉NO₅

MW 377.4

InChIKey HYCPTCFFZXTACB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.8932

PSA 73.95

MR 106.38

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.18695

PM7_Total_Energy_ev -4618.14303

PM7_Electronic_Energy_ev -37172.32744

PM7_Dipole_Debye 2.82242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 375.54

PM7_COSMO_Volue_cubic_ang 439.11

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 3.1649574609064404

OPENEYE_Name 5-(2-naphthyl)-4-(3,4,5-trimethoxyphenyl)oxazol-2-ol

SMILES c1ccc2cc(ccc2c1)c3c(nc(o3)O)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)c1nc(oc1c1ccc2c(c1)cccc2)O

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/h24H

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;;;;;s17d19;s18s19;s19;s14s20;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/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;2.3692,1.7486,0;

Duplicates CHEMBL104148_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104148_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104148_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104148_t0.sdf

Formula	C₂₂H₁₉NO₅
MW	377.4
InChIKey	HYCPTCFFZXTACB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.8932
PSA	73.95
MR	106.38
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.18695
PM7_Total_Energy_ev	-4618.14303
PM7_Electronic_Energy_ev	-37172.32744
PM7_Dipole_Debye	2.82242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	375.54
PM7_COSMO_Volue_cubic_ang	439.11
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	3.1649574609064404
OPENEYE_Name	5-(2-naphthyl)-4-(3,4,5-trimethoxyphenyl)oxazol-2-ol
SMILES	c1ccc2cc(ccc2c1)c3c(nc(o3)O)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)c1nc(oc1c1ccc2c(c1)cccc2)O
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/h24H
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;;;;;s17d19;s18s19;s19;s14s20;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/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;2.3692,1.7486,0;
Duplicates	CHEMBL104148_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104148_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104148_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104148_t0.sdf