CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188248_t0 (2530212)

Formula C₂₈H₁₇FN₂O₆

MW 496.45

InChIKey XVCPACWYISFTBU-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 6.6198

PSA 129.2

MR 136.793

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.16619

PM7_Total_Energy_ev -6274.13337

PM7_Electronic_Energy_ev -49233.47806

PM7_Dipole_Debye 4.87664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev -1.877

PM7_COSMO_Area_square_ang 484.9

PM7_COSMO_Volue_cubic_ang 537.03

PM7_Electron_Affinity_ev 1.877

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 7.382

PM7_Global_Hardness_ev 3.691

PM7_Global_Softness_ev 0.270929287455974

PM7_Chemical_Potential_ev -5.568

PM7_Electronigativity_ev 5.568

PM7_Back_Donation_Energy_ev -0.92275

PM7_Electrophilicity_ev 4.199759414792739

OPENEYE_Name ~{N}-[3-[7-(4-fluorophenyl)-3-hydroxy-4-oxo-chromen-2-yl]phenyl]-4-nitro-benzamide

SMILES c1cc(cc(c1)NC(=O)c2ccc(cc2)[N+](=O)[O-])c3c(c(=O)c4ccc(cc4o3)c5ccc(cc5)F)O

Canonical_SMILES Fc1ccc(cc1)c1ccc2c(c1)oc(c(c2=O)O)c1cccc(c1)NC(=O)c1ccc(cc1)[N](=O)O

InChI 1/C28H17FN2O6/c29-20-9-4-16(5-10-20)18-8-13-23-24(15-18)37-27(26(33)25(23)32)19-2-1-3-21(14-19)30-28(34)17-6-11-22(12-7-17)31(35)36/h1-15,33H,(H,30,34)/f/h30H

InChI_3D 1S/C28H18FN2O6/c29-20-9-4-16(5-10-20)18-8-13-23-24(15-18)37-27(26(33)25(23)32)19-2-1-3-21(14-19)30-28(34)17-6-11-22(12-7-17)31(35)36/h1-15,33H,(H,30,34)(H,35,36)

AuxInfo 1/1/N:1,5,9,3,4,7,8,2,12,13,10,11,6,15,14,16,20,17,18,24,21,22,19,23,26,27,25,28,37,29,30,32,36,33,31,34,35/E:(4,5)(6,7)(9,10)(11,12)(35,36)/F:m/E:m/CRV:31.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOFHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;;s1;d7;s8;d3;s4;;;s3d4;s2d14s16;s5d15;s6;s7d8;d9s15;s10d11;s14d19;s12d13;s18;s19;d25s26;s20;s21s28;s22;s30;d26;d28;d30;s23s25;s27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s36;/rC:5.2134,3.0032,0;;-1.7306,.998,0;-.8676,2.5031,0;4.3484,2.5014,0;.868,-.4978,0;9.5512,1.4941,0;8.6824,-.0077,0;6.0835,2.4998,0;10.4213,.9908,0;9.5525,-.511,0;-2.6026,1.498,0;-1.7396,3.0031,0;.868,1.5138,0;5.2147,.998,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;8.6862,.9924,0;6.0885,1.4947,0;10.4263,-.0144,0;1.7374,1.0057,0;-2.6116,2.5031,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;6.9541,.9939,0;11.2919,-.5151,0;12.1584,-.0159,0;2.5999,-1.5032,0;7.8215,2.4931,0;11.291,-1.5151,0;2.6052,1.5109,0;4.3408,-.5059,0;-3.4791,3.0005,0;5.2131,3.5032,0;-.4327,-.2506,0;-1.7284,.498,0;-.435,2.7538,0;3.9156,2.7518,0;.8677,-.9978,0;9.5509,1.9941,0;8.2488,-.2566,0;6.516,2.7507,0;10.8538,1.2417,0;9.5506,-1.011,0;-3.0342,1.2454,0;-1.7397,3.5031,0;.8678,2.0138,0;5.2128,.498,0;6.9537,.4939,0;4.3394,-1.0059,0;

Duplicates CHEMBL5188248_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188248_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188248_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188248_t0.sdf

Formula	C₂₈H₁₇FN₂O₆
MW	496.45
InChIKey	XVCPACWYISFTBU-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	6.6198
PSA	129.2
MR	136.793
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.16619
PM7_Total_Energy_ev	-6274.13337
PM7_Electronic_Energy_ev	-49233.47806
PM7_Dipole_Debye	4.87664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	-1.877
PM7_COSMO_Area_square_ang	484.9
PM7_COSMO_Volue_cubic_ang	537.03
PM7_Electron_Affinity_ev	1.877
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	7.382
PM7_Global_Hardness_ev	3.691
PM7_Global_Softness_ev	0.270929287455974
PM7_Chemical_Potential_ev	-5.568
PM7_Electronigativity_ev	5.568
PM7_Back_Donation_Energy_ev	-0.92275
PM7_Electrophilicity_ev	4.199759414792739
OPENEYE_Name	~{N}-[3-[7-(4-fluorophenyl)-3-hydroxy-4-oxo-chromen-2-yl]phenyl]-4-nitro-benzamide
SMILES	c1cc(cc(c1)NC(=O)c2ccc(cc2)[N+](=O)[O-])c3c(c(=O)c4ccc(cc4o3)c5ccc(cc5)F)O
Canonical_SMILES	Fc1ccc(cc1)c1ccc2c(c1)oc(c(c2=O)O)c1cccc(c1)NC(=O)c1ccc(cc1)[N](=O)O
InChI	1/C28H17FN2O6/c29-20-9-4-16(5-10-20)18-8-13-23-24(15-18)37-27(26(33)25(23)32)19-2-1-3-21(14-19)30-28(34)17-6-11-22(12-7-17)31(35)36/h1-15,33H,(H,30,34)/f/h30H
InChI_3D	1S/C28H18FN2O6/c29-20-9-4-16(5-10-20)18-8-13-23-24(15-18)37-27(26(33)25(23)32)19-2-1-3-21(14-19)30-28(34)17-6-11-22(12-7-17)31(35)36/h1-15,33H,(H,30,34)(H,35,36)
AuxInfo	1/1/N:1,5,9,3,4,7,8,2,12,13,10,11,6,15,14,16,20,17,18,24,21,22,19,23,26,27,25,28,37,29,30,32,36,33,31,34,35/E:(4,5)(6,7)(9,10)(11,12)(35,36)/F:m/E:m/CRV:31.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOFHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;;s1;d7;s8;d3;s4;;;s3d4;s2d14s16;s5d15;s6;s7d8;d9s15;s10d11;s14d19;s12d13;s18;s19;d25s26;s20;s21s28;s22;s30;d26;d28;d30;s23s25;s27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s36;/rC:5.2134,3.0032,0;;-1.7306,.998,0;-.8676,2.5031,0;4.3484,2.5014,0;.868,-.4978,0;9.5512,1.4941,0;8.6824,-.0077,0;6.0835,2.4998,0;10.4213,.9908,0;9.5525,-.511,0;-2.6026,1.498,0;-1.7396,3.0031,0;.868,1.5138,0;5.2147,.998,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;8.6862,.9924,0;6.0885,1.4947,0;10.4263,-.0144,0;1.7374,1.0057,0;-2.6116,2.5031,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;6.9541,.9939,0;11.2919,-.5151,0;12.1584,-.0159,0;2.5999,-1.5032,0;7.8215,2.4931,0;11.291,-1.5151,0;2.6052,1.5109,0;4.3408,-.5059,0;-3.4791,3.0005,0;5.2131,3.5032,0;-.4327,-.2506,0;-1.7284,.498,0;-.435,2.7538,0;3.9156,2.7518,0;.8677,-.9978,0;9.5509,1.9941,0;8.2488,-.2566,0;6.516,2.7507,0;10.8538,1.2417,0;9.5506,-1.011,0;-3.0342,1.2454,0;-1.7397,3.5031,0;.8678,2.0138,0;5.2128,.498,0;6.9537,.4939,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5188248_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188248_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188248_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188248_t0.sdf