CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199309_s0 (2542268)

Formula C₂₈H₂₉FN₂O₇

MW 524.55

InChIKey VUNDZNQBEOQXQR-VJSLDGLSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.04

logP 4.8464

PSA 96.84

MR 138.286

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.02203

PM7_Total_Energy_ev -6732.54319

PM7_Electronic_Energy_ev -56790.52154

PM7_Dipole_Debye 3.37432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 546.82

PM7_COSMO_Volue_cubic_ang 601.6

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 2.9152893133997786

OPENEYE_Name ~{N}-[(~{E})-(4-fluorophenyl)methyleneamino]-2-[(2~{R})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide

SMILES c1cc(ccc1C=NNC(=O)COc2cc3c(c(c2)OC)CCC(O3)c4cc(c(c(c4)OC)OC)OC)F

Canonical_SMILES COc1cc(OCC(=O)N/N=C/c2ccc(cc2)F)cc2c1CC[C@@H](O2)c1cc(OC)c(c(c1)OC)OC

InChI 1/C28H29FN2O7/c1-33-23-13-20(37-16-27(32)31-30-15-17-5-7-19(29)8-6-17)14-24-21(23)9-10-22(38-24)18-11-25(34-2)28(36-4)26(12-18)35-3/h5-8,11-15,22H,9-10,16H2,1-4H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H29FN2O7/c1-33-23-13-20(37-16-27(32)31-30-15-17-5-7-19(29)8-6-17)14-24-21(23)9-10-22(38-24)18-11-25(34-2)28(36-4)26(12-18)35-3/h5-8,11-15,22H,9-10,16H2,1-4H3,(H,31,32)/b30-15+/t22-/m1/s1

AuxInfo 1/1/N:26,24,25,27,1,2,3,4,21,22,5,6,8,7,19,28,9,10,18,15,11,23,16,12,13,14,20,17,38,29,30,31,35,33,34,36,37,32/E:(2,3)(5,6)(7,8)(11,12)(25,26)(34,35)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;;d7s11;s5;d6;s7d8;s8d11;d13s14;s3d4;s9;;s11;s21;s10s22;;;;;s20;w19;s20s29;d20;s12s23;s13s24;s14s25;s16s26;s17s27;s15s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;/rC:-4.3137,-3.5073,0;-5.1857,-2.0073,0;-5.1827,-4.0125,0;-6.0547,-2.5125,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;-4.3196,-2.5073,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-6.0577,-3.5177,0;-3.4551,-2.0047,0;-2.5966,.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.8975,4.2437,0;6.4871,4.1598,0;1.7329,-2.7483,0;4.2184,5.536,0;-1.732,1.0005,0;-3.4581,-1.0047,0;-2.5936,-.5021,0;-3.4641,.9953,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;.8671,-2.2478,0;4.8591,4.7683,0;-.8675,1.5031,0;-6.9222,-4.0203,0;-3.8796,-3.7553,0;-5.1865,-1.5073,0;-5.1798,-4.5125,0;-6.4878,-2.2626,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;-3.0213,-2.2534,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.9845,3.7513,0;1.8106,4.7361,0;1.4052,4.1568,0;6.0183,4.3335,0;6.956,3.9862,0;6.6608,4.6287,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.9833,1.4328,0;-1.4807,.5682,0;-2.1598,-.7508,0;

Duplicates CHEMBL5199309_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199309_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199309_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199309_s0.sdf

Formula	C₂₈H₂₉FN₂O₇
MW	524.55
InChIKey	VUNDZNQBEOQXQR-VJSLDGLSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.04
logP	4.8464
PSA	96.84
MR	138.286
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.02203
PM7_Total_Energy_ev	-6732.54319
PM7_Electronic_Energy_ev	-56790.52154
PM7_Dipole_Debye	3.37432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	546.82
PM7_COSMO_Volue_cubic_ang	601.6
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	2.9152893133997786
OPENEYE_Name	~{N}-[(~{E})-(4-fluorophenyl)methyleneamino]-2-[(2~{R})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide
SMILES	c1cc(ccc1C=NNC(=O)COc2cc3c(c(c2)OC)CCC(O3)c4cc(c(c(c4)OC)OC)OC)F
Canonical_SMILES	COc1cc(OCC(=O)N/N=C/c2ccc(cc2)F)cc2c1CC[C@@H](O2)c1cc(OC)c(c(c1)OC)OC
InChI	1/C28H29FN2O7/c1-33-23-13-20(37-16-27(32)31-30-15-17-5-7-19(29)8-6-17)14-24-21(23)9-10-22(38-24)18-11-25(34-2)28(36-4)26(12-18)35-3/h5-8,11-15,22H,9-10,16H2,1-4H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H29FN2O7/c1-33-23-13-20(37-16-27(32)31-30-15-17-5-7-19(29)8-6-17)14-24-21(23)9-10-22(38-24)18-11-25(34-2)28(36-4)26(12-18)35-3/h5-8,11-15,22H,9-10,16H2,1-4H3,(H,31,32)/b30-15+/t22-/m1/s1
AuxInfo	1/1/N:26,24,25,27,1,2,3,4,21,22,5,6,8,7,19,28,9,10,18,15,11,23,16,12,13,14,20,17,38,29,30,31,35,33,34,36,37,32/E:(2,3)(5,6)(7,8)(11,12)(25,26)(34,35)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;;d7s11;s5;d6;s7d8;s8d11;d13s14;s3d4;s9;;s11;s21;s10s22;;;;;s20;w19;s20s29;d20;s12s23;s13s24;s14s25;s16s26;s17s27;s15s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;/rC:-4.3137,-3.5073,0;-5.1857,-2.0073,0;-5.1827,-4.0125,0;-6.0547,-2.5125,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;-4.3196,-2.5073,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-6.0577,-3.5177,0;-3.4551,-2.0047,0;-2.5966,.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.8975,4.2437,0;6.4871,4.1598,0;1.7329,-2.7483,0;4.2184,5.536,0;-1.732,1.0005,0;-3.4581,-1.0047,0;-2.5936,-.5021,0;-3.4641,.9953,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;.8671,-2.2478,0;4.8591,4.7683,0;-.8675,1.5031,0;-6.9222,-4.0203,0;-3.8796,-3.7553,0;-5.1865,-1.5073,0;-5.1798,-4.5125,0;-6.4878,-2.2626,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;-3.0213,-2.2534,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.9845,3.7513,0;1.8106,4.7361,0;1.4052,4.1568,0;6.0183,4.3335,0;6.956,3.9862,0;6.6608,4.6287,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.9833,1.4328,0;-1.4807,.5682,0;-2.1598,-.7508,0;
Duplicates	CHEMBL5199309_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199309_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199309_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199309_s0.sdf