CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195367 (2538073)

Formula C₂₉H₃₀N₂O₅

MW 486.57

InChIKey QKXZJBLOWBQNDH-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.55

logP 6.8638

PSA 82.82

MR 142.105

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.94867

PM7_Total_Energy_ev -5813.06992

PM7_Electronic_Energy_ev -49706.64499

PM7_Dipole_Debye 3.70906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 518.75

PM7_COSMO_Volue_cubic_ang 588.26

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 3.0183049421661408

OPENEYE_Name (~{E})-1-[4-[(5-~{tert}-butyl-1,3-benzoxazol-2-yl)amino]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C(=O)C=Cc2cc(c(c(c2)OC)OC)OC)Nc3nc4cc(ccc4o3)C(C)(C)C

Canonical_SMILES COc1cc(/C=C/C(=O)c2ccc(cc2)Nc2nc3c(o2)ccc(c3)C(C)(C)C)cc(c1OC)OC

InChI 1/C29H30N2O5/c1-29(2,3)20-10-14-24-22(17-20)31-28(36-24)30-21-11-8-19(9-12-21)23(32)13-7-18-15-25(33-4)27(35-6)26(16-18)34-5/h7-17H,1-6H3,(H,30,31)/f/h30H

InChI_3D 1S/C29H30N2O5/c1-29(2,3)20-10-14-24-22(17-20)31-28(36-24)30-21-11-8-19(9-12-21)23(32)13-7-18-15-25(33-4)27(35-6)26(16-18)34-5/h7-17H,1-6H3,(H,30,31)/b13-7+

AuxInfo 1/1/N:23,24,25,26,27,28,20,1,2,3,4,5,21,6,7,8,9,11,10,12,14,13,22,15,16,17,18,19,29,31,30,32,34,35,36,33/E:(1,2,3)(4,5)(8,9)(11,12)(15,16)(25,26)(33,34)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;d7s8;s3d9;s9;s4d5;s6d13;s7;d8;d16s17;;s11;w20;s10s21;;;;;;;s12s23s24s25;s13d19;s14s19;d22;s15s19;s16s26;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:4.7911,-2.1076,0;6.2936,-1.24,0;0,1.0058,0;4.2885,-1.2371,0;5.791,-.3695,0;.868,1.5138,0;9.2887,-2.9719,0;9.2886,-1.2369,0;.868,-.4978,0;5.7912,-2.1046,0;8.7912,-2.1045,0;;1.736,-.0012,0;4.7859,-.3636,0;1.736,1.0058,0;10.2939,-2.9719,0;10.2938,-1.2369,0;10.8016,-2.1043,0;3.2858,.5023,0;7.7912,-2.1045,0;7.2912,-2.9706,0;6.2912,-2.9706,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;10.2889,-4.7039,0;11.7912,-.3663,0;12.3016,-2.9703,0;-.8653,-.5013,0;2.6938,-.3125,0;4.2858,.5024,0;5.7913,-3.8367,0;2.6938,1.3169,0;10.7914,-3.8393,0;10.7912,-.3693,0;11.8016,-2.1043,0;4.5418,-2.541,0;6.7936,-1.2407,0;-.4337,1.2545,0;3.7885,-1.2386,0;6.0422,.0628,0;.868,2.0138,0;9.0381,-3.4046,0;9.0379,-.8043,0;.8677,-.9978,0;7.5411,-1.6715,0;7.5412,-3.4036,0;.0686,-1.1159,0;-.7967,-1.6172,0;-.1134,-1.7992,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-2.1633,-1.2531,0;9.8566,-4.4527,0;10.7212,-4.9552,0;10.0376,-5.1362,0;11.7927,-.8663,0;11.7897,.1337,0;12.2912,-.3648,0;11.8686,-3.2203,0;12.7346,-2.7203,0;12.5516,-3.4033,0;4.5358,.9354,0;

Duplicates CHEMBL5195367

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195367.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195367.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195367.sdf

Formula	C₂₉H₃₀N₂O₅
MW	486.57
InChIKey	QKXZJBLOWBQNDH-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.55
logP	6.8638
PSA	82.82
MR	142.105
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.94867
PM7_Total_Energy_ev	-5813.06992
PM7_Electronic_Energy_ev	-49706.64499
PM7_Dipole_Debye	3.70906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	518.75
PM7_COSMO_Volue_cubic_ang	588.26
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	3.0183049421661408
OPENEYE_Name	(~{E})-1-[4-[(5-~{tert}-butyl-1,3-benzoxazol-2-yl)amino]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C(=O)C=Cc2cc(c(c(c2)OC)OC)OC)Nc3nc4cc(ccc4o3)C(C)(C)C
Canonical_SMILES	COc1cc(/C=C/C(=O)c2ccc(cc2)Nc2nc3c(o2)ccc(c3)C(C)(C)C)cc(c1OC)OC
InChI	1/C29H30N2O5/c1-29(2,3)20-10-14-24-22(17-20)31-28(36-24)30-21-11-8-19(9-12-21)23(32)13-7-18-15-25(33-4)27(35-6)26(16-18)34-5/h7-17H,1-6H3,(H,30,31)/f/h30H
InChI_3D	1S/C29H30N2O5/c1-29(2,3)20-10-14-24-22(17-20)31-28(36-24)30-21-11-8-19(9-12-21)23(32)13-7-18-15-25(33-4)27(35-6)26(16-18)34-5/h7-17H,1-6H3,(H,30,31)/b13-7+
AuxInfo	1/1/N:23,24,25,26,27,28,20,1,2,3,4,5,21,6,7,8,9,11,10,12,14,13,22,15,16,17,18,19,29,31,30,32,34,35,36,33/E:(1,2,3)(4,5)(8,9)(11,12)(15,16)(25,26)(33,34)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;d7s8;s3d9;s9;s4d5;s6d13;s7;d8;d16s17;;s11;w20;s10s21;;;;;;;s12s23s24s25;s13d19;s14s19;d22;s15s19;s16s26;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:4.7911,-2.1076,0;6.2936,-1.24,0;0,1.0058,0;4.2885,-1.2371,0;5.791,-.3695,0;.868,1.5138,0;9.2887,-2.9719,0;9.2886,-1.2369,0;.868,-.4978,0;5.7912,-2.1046,0;8.7912,-2.1045,0;;1.736,-.0012,0;4.7859,-.3636,0;1.736,1.0058,0;10.2939,-2.9719,0;10.2938,-1.2369,0;10.8016,-2.1043,0;3.2858,.5023,0;7.7912,-2.1045,0;7.2912,-2.9706,0;6.2912,-2.9706,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;10.2889,-4.7039,0;11.7912,-.3663,0;12.3016,-2.9703,0;-.8653,-.5013,0;2.6938,-.3125,0;4.2858,.5024,0;5.7913,-3.8367,0;2.6938,1.3169,0;10.7914,-3.8393,0;10.7912,-.3693,0;11.8016,-2.1043,0;4.5418,-2.541,0;6.7936,-1.2407,0;-.4337,1.2545,0;3.7885,-1.2386,0;6.0422,.0628,0;.868,2.0138,0;9.0381,-3.4046,0;9.0379,-.8043,0;.8677,-.9978,0;7.5411,-1.6715,0;7.5412,-3.4036,0;.0686,-1.1159,0;-.7967,-1.6172,0;-.1134,-1.7992,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-2.1633,-1.2531,0;9.8566,-4.4527,0;10.7212,-4.9552,0;10.0376,-5.1362,0;11.7927,-.8663,0;11.7897,.1337,0;12.2912,-.3648,0;11.8686,-3.2203,0;12.7346,-2.7203,0;12.5516,-3.4033,0;4.5358,.9354,0;
Duplicates	CHEMBL5195367
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195367.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195367.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195367.sdf