CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110266_t1 (11096)

Formula C₂₁H₁₉ClN₂O₅

MW 414.84

InChIKey IHKCMTITCBHFLC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

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 0

XLogP3 0

XLogP 4.66

logP 1.7832

PSA 82.55

MR 110.49

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.36227

PM7_Total_Energy_ev -4948.19512

PM7_Electronic_Energy_ev -38613.26824

PM7_Dipole_Debye 4.63564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 403.8

PM7_COSMO_Volue_cubic_ang 468.75

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -4.7805

PM7_Electronigativity_ev 4.7805

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 3.1054736037505095

OPENEYE_Name (4~{E})-2-(4-chlorobenzoyl)-5-methylene-4-[(3,4,5-trimethoxyphenyl)methylene]pyrazolidin-3-one

SMILES c1cc(ccc1C(=O)n2c(=O)c(=Cc3cc(c(c(c3)OC)OC)OC)c(=C)[nH]2)Cl

Canonical_SMILES COc1cc(cc(c1OC)OC)/C=c/1c(=C)[nH]n(c1=O)C(=O)c1ccc(cc1)Cl

InChI 1/C21H19ClN2O5/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)24(23-12)20(25)14-5-7-15(22)8-6-14/h5-11,23H,1H2,2-4H3

InChI_3D 1S/C21H19ClN2O5/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)24(23-12)20(25)14-5-7-15(22)8-6-14/h5-11,23H,1H2,2-4H3/b16-9+

AuxInfo 1/0/N:18,19,20,21,1,2,3,4,16,5,6,14,8,7,12,13,9,10,11,17,15,29,22,23,25,24,26,27,28/E:(2,3)(5,6)(7,8)(10,11)(17,18)(27,28)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;;s13;s13;s8w13;s7;d14;;;;s14;s15s17s22;d15;d17;s9s19;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s16;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:1.3601,4.0439,0;2.2299,2.5427,0;2.2299,4.5479,0;3.0997,3.0466,0;-2.9155,-1.433,0;-2.7319,.2922,0;1.3645,3.0439,0;-2.329,-.623,0;-3.9151,-1.3266,0;-3.7315,.3986,0;-4.3281,-.4103,0;3.1041,4.0518,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;.4993,2.5426,0;1.5883,-.8097,0;-4.0933,-3.0495,0;-5.1284,1.4227,0;-5.9114,-1.1127,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;-4.5015,-2.1366,0;-4.1343,1.3139,0;-5.3225,-.3044,0;3.9693,4.5531,0;.9263,4.2927,0;2.2299,2.0427,0;2.2276,5.0479,0;3.5323,2.796,0;-2.7121,-1.8898,0;-2.4369,.6959,0;-.3861,-1.2653,0;2.0856,-.7581,0;1.3844,-1.2663,0;-3.6369,-2.8454,0;-4.5498,-3.2536,0;-3.8892,-3.5059,0;-5.1828,.9256,0;-5.074,1.9197,0;-5.6254,1.477,0;-5.5072,-1.4071,0;-6.2058,-1.5168,0;-6.3155,-.8183,0;1.789,1.1056,0;

Duplicates CHEMBL110266_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110266_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110266_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110266_t1.sdf

Formula	C₂₁H₁₉ClN₂O₅
MW	414.84
InChIKey	IHKCMTITCBHFLC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
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	0
XLogP3	0
XLogP	4.66
logP	1.7832
PSA	82.55
MR	110.49
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.36227
PM7_Total_Energy_ev	-4948.19512
PM7_Electronic_Energy_ev	-38613.26824
PM7_Dipole_Debye	4.63564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	403.8
PM7_COSMO_Volue_cubic_ang	468.75
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-4.7805
PM7_Electronigativity_ev	4.7805
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	3.1054736037505095
OPENEYE_Name	(4~{E})-2-(4-chlorobenzoyl)-5-methylene-4-[(3,4,5-trimethoxyphenyl)methylene]pyrazolidin-3-one
SMILES	c1cc(ccc1C(=O)n2c(=O)c(=Cc3cc(c(c(c3)OC)OC)OC)c(=C)[nH]2)Cl
Canonical_SMILES	COc1cc(cc(c1OC)OC)/C=c/1c(=C)[nH]n(c1=O)C(=O)c1ccc(cc1)Cl
InChI	1/C21H19ClN2O5/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)24(23-12)20(25)14-5-7-15(22)8-6-14/h5-11,23H,1H2,2-4H3
InChI_3D	1S/C21H19ClN2O5/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)24(23-12)20(25)14-5-7-15(22)8-6-14/h5-11,23H,1H2,2-4H3/b16-9+
AuxInfo	1/0/N:18,19,20,21,1,2,3,4,16,5,6,14,8,7,12,13,9,10,11,17,15,29,22,23,25,24,26,27,28/E:(2,3)(5,6)(7,8)(10,11)(17,18)(27,28)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;;s13;s13;s8w13;s7;d14;;;;s14;s15s17s22;d15;d17;s9s19;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s16;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:1.3601,4.0439,0;2.2299,2.5427,0;2.2299,4.5479,0;3.0997,3.0466,0;-2.9155,-1.433,0;-2.7319,.2922,0;1.3645,3.0439,0;-2.329,-.623,0;-3.9151,-1.3266,0;-3.7315,.3986,0;-4.3281,-.4103,0;3.1041,4.0518,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;.4993,2.5426,0;1.5883,-.8097,0;-4.0933,-3.0495,0;-5.1284,1.4227,0;-5.9114,-1.1127,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;-4.5015,-2.1366,0;-4.1343,1.3139,0;-5.3225,-.3044,0;3.9693,4.5531,0;.9263,4.2927,0;2.2299,2.0427,0;2.2276,5.0479,0;3.5323,2.796,0;-2.7121,-1.8898,0;-2.4369,.6959,0;-.3861,-1.2653,0;2.0856,-.7581,0;1.3844,-1.2663,0;-3.6369,-2.8454,0;-4.5498,-3.2536,0;-3.8892,-3.5059,0;-5.1828,.9256,0;-5.074,1.9197,0;-5.6254,1.477,0;-5.5072,-1.4071,0;-6.2058,-1.5168,0;-6.3155,-.8183,0;1.789,1.1056,0;
Duplicates	CHEMBL110266_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110266_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110266_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110266_t1.sdf