CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198017_t1 (2540924)

Formula C₂₁H₁₆N₂O₂

MW 328.37

InChIKey BTTSJFWPHJWHTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 2.6647

PSA 50.93

MR 98.8727

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.41592

PM7_Total_Energy_ev -3754.37288

PM7_Electronic_Energy_ev -28596.16156

PM7_Dipole_Debye 5.06344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.286

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 340.91

PM7_COSMO_Volue_cubic_ang 396.69

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.286

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 2.765782566537381

OPENEYE_Name (4~{E})-4-[(1,4-diphenylpyrrol-3-yl)methylene]-3-methylene-isoxazolidin-5-one

SMILES c1ccc(cc1)c2cn(cc2C=c3c(=C)[nH]oc3=O)c4ccccc4

Canonical_SMILES C=c1[nH]oc(=O)/c/1=C/c1cn(cc1c1ccccc1)c1ccccc1

InChI 1/C21H16N2O2/c1-15-19(21(24)25-22-15)12-17-13-23(18-10-6-3-7-11-18)14-20(17)16-8-4-2-5-9-16/h2-14,22H,1H2

InChI_3D 1S/C21H16N2O2/c1-15-19(21(24)25-22-15)12-17-13-23(18-10-6-3-7-11-18)14-20(17)16-8-4-2-5-9-16/h2-14,22H,1H2/b19-12+

AuxInfo 1/0/N:21,1,2,3,4,5,6,7,8,9,10,20,12,11,18,13,15,16,17,14,19,22,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11s13;d12s14;d9s10;;s17;s17;s15w17;d18;s18;s11s12s16;d19;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s21;s22;/rC:-1.7727,-2.4331,0;.4962,4.553,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;1.3645,4.0568,0;-.3705,4.0542,0;-1.589,-.7078,0;-.1867,-1.7294,0;1.366,3.0516,0;-.369,3.049,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;;1.0015,0,0;.4993,2.5426,0;3.0231,-1.3137,0;3.6933,-2.0579,0;3.5252,-.449,0;2.0284,-1.417,0;3.4843,-3.0358,0;4.6092,-1.6526,0;.5008,1.5426,0;3.118,.4643,0;4.5045,-.6535,0;-2.0671,-2.8373,0;.4954,5.053,0;-2.6781,-1.468,0;-.5765,-2.9992,0;1.7967,4.3081,0;-.8036,4.3041,0;-1.7931,-.2513,0;.3104,-1.7838,0;1.8001,2.8036,0;-.8024,2.7996,0;-.7821,1.1061,0;1.789,1.1056,0;1.8245,-1.8735,0;3.8555,-3.3708,0;3.0086,-3.1898,0;5.0419,-1.9032,0;

Duplicates CHEMBL5198017_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198017_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198017_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198017_t1.sdf

Formula	C₂₁H₁₆N₂O₂
MW	328.37
InChIKey	BTTSJFWPHJWHTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	2.6647
PSA	50.93
MR	98.8727
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.41592
PM7_Total_Energy_ev	-3754.37288
PM7_Electronic_Energy_ev	-28596.16156
PM7_Dipole_Debye	5.06344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.286
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	340.91
PM7_COSMO_Volue_cubic_ang	396.69
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.286
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	2.765782566537381
OPENEYE_Name	(4~{E})-4-[(1,4-diphenylpyrrol-3-yl)methylene]-3-methylene-isoxazolidin-5-one
SMILES	c1ccc(cc1)c2cn(cc2C=c3c(=C)[nH]oc3=O)c4ccccc4
Canonical_SMILES	C=c1[nH]oc(=O)/c/1=C/c1cn(cc1c1ccccc1)c1ccccc1
InChI	1/C21H16N2O2/c1-15-19(21(24)25-22-15)12-17-13-23(18-10-6-3-7-11-18)14-20(17)16-8-4-2-5-9-16/h2-14,22H,1H2
InChI_3D	1S/C21H16N2O2/c1-15-19(21(24)25-22-15)12-17-13-23(18-10-6-3-7-11-18)14-20(17)16-8-4-2-5-9-16/h2-14,22H,1H2/b19-12+
AuxInfo	1/0/N:21,1,2,3,4,5,6,7,8,9,10,20,12,11,18,13,15,16,17,14,19,22,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11s13;d12s14;d9s10;;s17;s17;s15w17;d18;s18;s11s12s16;d19;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s21;s22;/rC:-1.7727,-2.4331,0;.4962,4.553,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;1.3645,4.0568,0;-.3705,4.0542,0;-1.589,-.7078,0;-.1867,-1.7294,0;1.366,3.0516,0;-.369,3.049,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;;1.0015,0,0;.4993,2.5426,0;3.0231,-1.3137,0;3.6933,-2.0579,0;3.5252,-.449,0;2.0284,-1.417,0;3.4843,-3.0358,0;4.6092,-1.6526,0;.5008,1.5426,0;3.118,.4643,0;4.5045,-.6535,0;-2.0671,-2.8373,0;.4954,5.053,0;-2.6781,-1.468,0;-.5765,-2.9992,0;1.7967,4.3081,0;-.8036,4.3041,0;-1.7931,-.2513,0;.3104,-1.7838,0;1.8001,2.8036,0;-.8024,2.7996,0;-.7821,1.1061,0;1.789,1.1056,0;1.8245,-1.8735,0;3.8555,-3.3708,0;3.0086,-3.1898,0;5.0419,-1.9032,0;
Duplicates	CHEMBL5198017_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198017_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198017_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198017_t1.sdf