CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196459_t0 (2539246)

Formula C₂₄H₂₁N₃O₅

MW 431.45

InChIKey VSHTZCIJQGHLSO-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 6.7538

PSA 117.93

MR 122.137

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.85701

PM7_Total_Energy_ev -5260.6547

PM7_Electronic_Energy_ev -40661.8887

PM7_Dipole_Debye 4.17861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -1.932

PM7_COSMO_Area_square_ang 453.33

PM7_COSMO_Volue_cubic_ang 500.06

PM7_Electron_Affinity_ev 1.932

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 6.78

PM7_Global_Hardness_ev 3.39

PM7_Global_Softness_ev 0.2949852507374631

PM7_Chemical_Potential_ev -5.322

PM7_Electronigativity_ev 5.322

PM7_Back_Donation_Energy_ev -0.8475

PM7_Electrophilicity_ev 4.1775345132743364

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

SMILES c1cc(ccc1C(=O)C=Cc2ccc(o2)[N+](=O)[O-])Nc3nc4cc(ccc4o3)C(C)(C)C

Canonical_SMILES O=C(c1ccc(cc1)Nc1oc2c(n1)cc(cc2)C(C)(C)C)/C=C/c1ccc(o1)[N](=O)O

InChI 1/C24H21N3O5/c1-24(2,3)16-6-12-21-19(14-16)26-23(32-21)25-17-7-4-15(5-8-17)20(28)11-9-18-10-13-22(31-18)27(29)30/h4-14H,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H22N3O5/c1-24(2,3)16-6-12-21-19(14-16)26-23(32-21)25-17-7-4-15(5-8-17)20(28)11-9-18-10-13-22(31-18)27(29)30/h4-14H,1-3H3,(H,25,26)(H,29,30)/b11-9+

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,18,7,19,6,8,9,10,11,13,15,12,20,14,16,17,24,26,25,27,29,28,30,32,31/E:(1,2,3)(4,5)(7,8)(29,30)/F:m/E:m/CRV:27.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;;s1d2;s3d9;s9;s4d5;s6d12;d7;d8;;s15;w18;s10s19;;;;s11s21s22s23;s12d17;s13s17;s16;s27;d20;d27;s14s17;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/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;4.7966,-5.6703,0;4.588,-6.6498,0;.868,-.4978,0;5.7912,-2.1046,0;;1.736,-.0012,0;4.7859,-.3636,0;1.736,1.0058,0;5.7914,-5.5687,0;5.454,-7.153,0;3.2858,.5023,0;6.2913,-4.7027,0;5.7913,-3.8367,0;6.2912,-2.9706,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;-.8653,-.5013,0;2.6938,-.3125,0;4.2858,.5024,0;5.5568,-8.1477,0;6.4696,-8.5561,0;7.2912,-2.9706,0;4.7468,-8.7341,0;2.6938,1.3169,0;6.2011,-6.4814,0;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;4.4626,-5.2982,0;4.1309,-6.8525,0;.8677,-.9978,0;6.7913,-4.7027,0;5.2913,-3.8367,0;.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;4.5358,.9354,0;

Duplicates CHEMBL5196459_t0;CHEMBL5196459_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196459_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196459_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196459_t0.sdf

Formula	C₂₄H₂₁N₃O₅
MW	431.45
InChIKey	VSHTZCIJQGHLSO-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	6.7538
PSA	117.93
MR	122.137
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.85701
PM7_Total_Energy_ev	-5260.6547
PM7_Electronic_Energy_ev	-40661.8887
PM7_Dipole_Debye	4.17861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-1.932
PM7_COSMO_Area_square_ang	453.33
PM7_COSMO_Volue_cubic_ang	500.06
PM7_Electron_Affinity_ev	1.932
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	6.78
PM7_Global_Hardness_ev	3.39
PM7_Global_Softness_ev	0.2949852507374631
PM7_Chemical_Potential_ev	-5.322
PM7_Electronigativity_ev	5.322
PM7_Back_Donation_Energy_ev	-0.8475
PM7_Electrophilicity_ev	4.1775345132743364
OPENEYE_Name	(~{E})-1-[4-[(5-~{tert}-butyl-1,3-benzoxazol-2-yl)amino]phenyl]-3-(5-nitro-2-furyl)prop-2-en-1-one
SMILES	c1cc(ccc1C(=O)C=Cc2ccc(o2)[N+](=O)[O-])Nc3nc4cc(ccc4o3)C(C)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)Nc1oc2c(n1)cc(cc2)C(C)(C)C)/C=C/c1ccc(o1)[N](=O)O
InChI	1/C24H21N3O5/c1-24(2,3)16-6-12-21-19(14-16)26-23(32-21)25-17-7-4-15(5-8-17)20(28)11-9-18-10-13-22(31-18)27(29)30/h4-14H,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H22N3O5/c1-24(2,3)16-6-12-21-19(14-16)26-23(32-21)25-17-7-4-15(5-8-17)20(28)11-9-18-10-13-22(31-18)27(29)30/h4-14H,1-3H3,(H,25,26)(H,29,30)/b11-9+
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,18,7,19,6,8,9,10,11,13,15,12,20,14,16,17,24,26,25,27,29,28,30,32,31/E:(1,2,3)(4,5)(7,8)(29,30)/F:m/E:m/CRV:27.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;;s1d2;s3d9;s9;s4d5;s6d12;d7;d8;;s15;w18;s10s19;;;;s11s21s22s23;s12d17;s13s17;s16;s27;d20;d27;s14s17;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/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;4.7966,-5.6703,0;4.588,-6.6498,0;.868,-.4978,0;5.7912,-2.1046,0;;1.736,-.0012,0;4.7859,-.3636,0;1.736,1.0058,0;5.7914,-5.5687,0;5.454,-7.153,0;3.2858,.5023,0;6.2913,-4.7027,0;5.7913,-3.8367,0;6.2912,-2.9706,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;-.8653,-.5013,0;2.6938,-.3125,0;4.2858,.5024,0;5.5568,-8.1477,0;6.4696,-8.5561,0;7.2912,-2.9706,0;4.7468,-8.7341,0;2.6938,1.3169,0;6.2011,-6.4814,0;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;4.4626,-5.2982,0;4.1309,-6.8525,0;.8677,-.9978,0;6.7913,-4.7027,0;5.2913,-3.8367,0;.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;4.5358,.9354,0;
Duplicates	CHEMBL5196459_t0;CHEMBL5196459_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196459_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196459_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196459_t0.sdf