CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191367_t0 (2533682)

Formula C₂₄H₁₉ClFN₃O₆

MW 499.88

InChIKey OETVUWDPADGIFY-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 5.6926

PSA 126.32

MR 128.077

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.74519

PM7_Total_Energy_ev -6262.94342

PM7_Electronic_Energy_ev -51833.36406

PM7_Dipole_Debye 5.66141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -1.518

PM7_COSMO_Area_square_ang 469.1

PM7_COSMO_Volue_cubic_ang 549.91

PM7_Electron_Affinity_ev 1.518

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 6.704

PM7_Global_Hardness_ev 3.352

PM7_Global_Softness_ev 0.29832935560859186

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -0.838

PM7_Electrophilicity_ev 3.5377237470167064

OPENEYE_Name 2-chloro-~{N}-[(~{E})-1-[(3,4-dimethoxyphenyl)carbamoyl]-2-(3-nitrophenyl)vinyl]-4-fluoro-benzamide

SMILES c1cc(cc(c1)[N+](=O)[O-])C=C(C(=O)Nc2ccc(c(c2)OC)OC)NC(=O)c3ccc(cc3Cl)F

Canonical_SMILES COc1ccc(cc1OC)NC(=O)/C(=Cc1cccc(c1)[N](=O)O)/NC(=O)c1ccc(cc1Cl)F

InChI 1/C24H19ClFN3O6/c1-34-21-9-7-16(13-22(21)35-2)27-24(31)20(11-14-4-3-5-17(10-14)29(32)33)28-23(30)18-8-6-15(26)12-19(18)25/h3-13H,1-2H3,(H,27,31)(H,28,30)/f/h27-28H

InChI_3D 1S/C24H20ClFN3O6/c1-34-21-9-7-16(13-22(21)35-2)27-24(31)20(11-14-4-3-5-17(10-14)29(32)33)28-23(30)18-8-6-15(26)12-19(18)25/h3-13H,1-2H3,(H,27,31)(H,28,30)(H,32,33)/b20-11+

AuxInfo 1/1/N:23,24,1,2,5,7,4,3,6,8,19,10,9,11,17,13,14,12,18,21,15,16,20,22,35,34,25,26,27,29,30,28,31,32,33/E:(32,33)/F:m/E:m/CRV:29.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4;d3;;;;s2d8;s3;s4d9;d5s8;s6;s9d15;s7d10;s10d12;s11;s12;w19;s21;;;s13s22;s20s21;s14;s27;d20;d22;d27;s15s23;s16s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s23;s23;s23;s24;s24;s24;s25;s26;/rC:-.8675,.4975,0;;-.8719,-2.4948,0;4.328,-2.5088,0;-.8675,1.5027,0;5.1955,-3.0063,0;-1.7387,-2.9935,0;.8675,1.5027,0;3.4605,-4.0115,0;-.8777,-4.5,0;.8675,.4975,0;-.0036,-3.0012,0;3.4605,-3.0063,0;0,2.0104,0;5.1955,-4.0115,0;4.328,-4.5192,0;-1.746,-3.9935,0;-.0021,-4.0064,0;1.7328,-.0038,0;.8631,-2.5025,0;1.7313,-1.0038,0;2.5966,-1.505,0;7.5782,-4.3794,0;5.194,-6.0192,0;2.5952,-2.505,0;.8646,-1.5025,0;0,3.0104,0;-.866,3.5104,0;1.7284,-3.0038,0;3.4634,-1.0063,0;.866,3.5104,0;6.7136,-4.882,0;4.328,-5.5192,0;-2.6149,-4.4885,0;.8617,-4.5102,0;-1.3001,.2469,0;0,-.5,0;-.8704,-1.9948,0;4.328,-2.0088,0;-1.3012,1.7514,0;5.6281,-2.7556,0;-2.1706,-2.7416,0;1.3012,1.7514,0;3.0268,-4.2602,0;-.8814,-4.9999,0;2.1662,.2456,0;7.3269,-3.9472,0;7.8294,-4.8117,0;8.0104,-4.1282,0;5.444,-5.5862,0;4.944,-6.4522,0;5.627,-6.2692,0;2.1618,-2.7544,0;.4319,-1.2519,0;

Duplicates CHEMBL5191367_t0;CHEMBL5191367_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191367_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191367_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191367_t0.sdf

Formula	C₂₄H₁₉ClFN₃O₆
MW	499.88
InChIKey	OETVUWDPADGIFY-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	5.6926
PSA	126.32
MR	128.077
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.74519
PM7_Total_Energy_ev	-6262.94342
PM7_Electronic_Energy_ev	-51833.36406
PM7_Dipole_Debye	5.66141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-1.518
PM7_COSMO_Area_square_ang	469.1
PM7_COSMO_Volue_cubic_ang	549.91
PM7_Electron_Affinity_ev	1.518
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	6.704
PM7_Global_Hardness_ev	3.352
PM7_Global_Softness_ev	0.29832935560859186
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-0.838
PM7_Electrophilicity_ev	3.5377237470167064
OPENEYE_Name	2-chloro-~{N}-[(~{E})-1-[(3,4-dimethoxyphenyl)carbamoyl]-2-(3-nitrophenyl)vinyl]-4-fluoro-benzamide
SMILES	c1cc(cc(c1)[N+](=O)[O-])C=C(C(=O)Nc2ccc(c(c2)OC)OC)NC(=O)c3ccc(cc3Cl)F
Canonical_SMILES	COc1ccc(cc1OC)NC(=O)/C(=Cc1cccc(c1)[N](=O)O)/NC(=O)c1ccc(cc1Cl)F
InChI	1/C24H19ClFN3O6/c1-34-21-9-7-16(13-22(21)35-2)27-24(31)20(11-14-4-3-5-17(10-14)29(32)33)28-23(30)18-8-6-15(26)12-19(18)25/h3-13H,1-2H3,(H,27,31)(H,28,30)/f/h27-28H
InChI_3D	1S/C24H20ClFN3O6/c1-34-21-9-7-16(13-22(21)35-2)27-24(31)20(11-14-4-3-5-17(10-14)29(32)33)28-23(30)18-8-6-15(26)12-19(18)25/h3-13H,1-2H3,(H,27,31)(H,28,30)(H,32,33)/b20-11+
AuxInfo	1/1/N:23,24,1,2,5,7,4,3,6,8,19,10,9,11,17,13,14,12,18,21,15,16,20,22,35,34,25,26,27,29,30,28,31,32,33/E:(32,33)/F:m/E:m/CRV:29.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4;d3;;;;s2d8;s3;s4d9;d5s8;s6;s9d15;s7d10;s10d12;s11;s12;w19;s21;;;s13s22;s20s21;s14;s27;d20;d22;d27;s15s23;s16s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s23;s23;s23;s24;s24;s24;s25;s26;/rC:-.8675,.4975,0;;-.8719,-2.4948,0;4.328,-2.5088,0;-.8675,1.5027,0;5.1955,-3.0063,0;-1.7387,-2.9935,0;.8675,1.5027,0;3.4605,-4.0115,0;-.8777,-4.5,0;.8675,.4975,0;-.0036,-3.0012,0;3.4605,-3.0063,0;0,2.0104,0;5.1955,-4.0115,0;4.328,-4.5192,0;-1.746,-3.9935,0;-.0021,-4.0064,0;1.7328,-.0038,0;.8631,-2.5025,0;1.7313,-1.0038,0;2.5966,-1.505,0;7.5782,-4.3794,0;5.194,-6.0192,0;2.5952,-2.505,0;.8646,-1.5025,0;0,3.0104,0;-.866,3.5104,0;1.7284,-3.0038,0;3.4634,-1.0063,0;.866,3.5104,0;6.7136,-4.882,0;4.328,-5.5192,0;-2.6149,-4.4885,0;.8617,-4.5102,0;-1.3001,.2469,0;0,-.5,0;-.8704,-1.9948,0;4.328,-2.0088,0;-1.3012,1.7514,0;5.6281,-2.7556,0;-2.1706,-2.7416,0;1.3012,1.7514,0;3.0268,-4.2602,0;-.8814,-4.9999,0;2.1662,.2456,0;7.3269,-3.9472,0;7.8294,-4.8117,0;8.0104,-4.1282,0;5.444,-5.5862,0;4.944,-6.4522,0;5.627,-6.2692,0;2.1618,-2.7544,0;.4319,-1.2519,0;
Duplicates	CHEMBL5191367_t0;CHEMBL5191367_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191367_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191367_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191367_t0.sdf