CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199949_p7 (2542944)

Formula C₂₉H₃₄FN₂O₅

MW 509.6

InChIKey FSHFHBWUJFKAED-QFOJMEQJNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.5

logP 4.6714

PSA 93.63

MR 140.25

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.07976

PM7_Total_Energy_ev -6327.40669

PM7_Electronic_Energy_ev -53168.86471

PM7_Dipole_Debye 17.29481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.112

PM7_LUMO_Energy_ev -3.737

PM7_COSMO_Area_square_ang 547.49

PM7_COSMO_Volue_cubic_ang 609.19

PM7_Electron_Affinity_ev 3.737

PM7_Ionization_Energy_ev 10.112

PM7_Energy_Gap_ev 6.375

PM7_Global_Hardness_ev 3.1875

PM7_Global_Softness_ev 0.3137254901960784

PM7_Chemical_Potential_ev -6.9245

PM7_Electronigativity_ev 6.9245

PM7_Back_Donation_Energy_ev -0.796875

PM7_Electrophilicity_ev 7.521364745098039

OPENEYE_Name [4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2-fluoro-phenyl]methyl-[6-(hydroxyamino)-6-oxo-hexyl]ammonium

SMILES c1cc(c(c(c1)COc2ccc(c(c2)F)C[NH2+]CCCCCC(=O)NO)C)c3ccc4c(c3)OCCO4

Canonical_SMILES ONC(=O)CCCCC[NH2+]Cc1ccc(cc1F)OCc1cccc(c1C)c1ccc2c(c1)OCCO2

InChI 1/C29H33FN2O5/c1-20-23(6-5-7-25(20)21-10-12-27-28(16-21)36-15-14-35-27)19-37-24-11-9-22(26(30)17-24)18-31-13-4-2-3-8-29(33)32-34/h5-7,9-12,16-17,31,34H,2-4,8,13-15,18-19H2,1H3,(H,32,33)/p+1/fC29H34FN2O5/h31-32H/q+1

InChI_3D 1S/C29H33FN2O5/c1-20-23(6-5-7-25(20)21-10-12-27-28(16-21)36-15-14-35-27)19-37-24-11-9-22(26(30)17-24)18-31-13-4-2-3-8-29(33)32-34/h5-7,9-12,16-17,31,34H,2-4,8,13-15,18-19H2,1H3,(H,32,33)/p+1

AuxInfo 1/1/N:22,27,26,28,1,4,2,25,5,3,7,6,29,20,21,8,9,23,24,14,10,13,12,17,11,18,15,16,19,37,31,30,32,35,33,34,36/F:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;;s3d8;s2s10;d4;s5;d11s12;s6;s8d15;s7d9;s9d13;;;s20;s14;s13;s12;s19;s25;s26;s27;s28;s19;s23s29;d19;s15s20;s16s21;s30;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s35;s31;/rC:-3.2494,-1.8801,0;-2.3841,-1.3789,0;;-3.2539,-2.8801,0;-4.1334,-7.3801,0;.8679,.5078,0;-3.2672,-6.8802,0;.8679,-1.5035,0;-4.1303,-5.3749,0;0,-1.0057,0;-1.5143,-1.8829,0;-2.3841,-3.3841,0;-5.0024,-6.8749,0;-1.5099,-2.888,0;1.7358,0,0;1.7371,-1.0057,0;-3.2613,-5.8802,0;-5.0053,-5.8697,0;-11.9309,-10.8743,0;3.4735,.0022,0;3.4748,-1.0035,0;-.6446,-3.3893,0;-5.8684,-7.3748,0;-2.3886,-4.3841,0;-11.0648,-10.3744,0;-10.1988,-9.8744,0;-9.3327,-9.3745,0;-8.4666,-8.8746,0;-7.6006,-8.3746,0;-11.931,-11.8743,0;-6.7345,-7.8747,0;-12.7969,-10.3742,0;2.6012,.5067,0;2.6038,-1.5046,0;-12.797,-12.3742,0;-2.3931,-5.3841,0;-5.8698,-5.3671,0;-3.6821,-1.6295,0;-2.384,-.8789,0;-.4337,.2487,0;-3.6876,-3.1289,0;-4.1342,-7.8801,0;.8679,1.0078,0;-2.835,-7.1315,0;.8677,-2.0035,0;-4.1273,-4.8749,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-.8953,-3.8219,0;-.394,-2.9567,0;-.212,-3.64,0;-5.6185,-7.8078,0;-6.1184,-6.9418,0;-1.8886,-4.3863,0;-2.8886,-4.3818,0;-11.3148,-9.9413,0;-10.8149,-10.8074,0;-10.4487,-9.4414,0;-9.9488,-10.3075,0;-9.5827,-8.9415,0;-9.0827,-9.8075,0;-8.7166,-8.4415,0;-8.2167,-9.3076,0;-7.8505,-7.9416,0;-7.3506,-8.8077,0;-11.498,-12.1243,0;-6.4845,-8.3078,0;-12.7971,-12.8742,0;-6.9845,-7.4417,0;

Duplicates CHEMBL5199949_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p7.sdf

Formula	C₂₉H₃₄FN₂O₅
MW	509.6
InChIKey	FSHFHBWUJFKAED-QFOJMEQJNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.5
logP	4.6714
PSA	93.63
MR	140.25
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.07976
PM7_Total_Energy_ev	-6327.40669
PM7_Electronic_Energy_ev	-53168.86471
PM7_Dipole_Debye	17.29481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.112
PM7_LUMO_Energy_ev	-3.737
PM7_COSMO_Area_square_ang	547.49
PM7_COSMO_Volue_cubic_ang	609.19
PM7_Electron_Affinity_ev	3.737
PM7_Ionization_Energy_ev	10.112
PM7_Energy_Gap_ev	6.375
PM7_Global_Hardness_ev	3.1875
PM7_Global_Softness_ev	0.3137254901960784
PM7_Chemical_Potential_ev	-6.9245
PM7_Electronigativity_ev	6.9245
PM7_Back_Donation_Energy_ev	-0.796875
PM7_Electrophilicity_ev	7.521364745098039
OPENEYE_Name	[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2-fluoro-phenyl]methyl-[6-(hydroxyamino)-6-oxo-hexyl]ammonium
SMILES	c1cc(c(c(c1)COc2ccc(c(c2)F)C[NH2+]CCCCCC(=O)NO)C)c3ccc4c(c3)OCCO4
Canonical_SMILES	ONC(=O)CCCCC[NH2+]Cc1ccc(cc1F)OCc1cccc(c1C)c1ccc2c(c1)OCCO2
InChI	1/C29H33FN2O5/c1-20-23(6-5-7-25(20)21-10-12-27-28(16-21)36-15-14-35-27)19-37-24-11-9-22(26(30)17-24)18-31-13-4-2-3-8-29(33)32-34/h5-7,9-12,16-17,31,34H,2-4,8,13-15,18-19H2,1H3,(H,32,33)/p+1/fC29H34FN2O5/h31-32H/q+1
InChI_3D	1S/C29H33FN2O5/c1-20-23(6-5-7-25(20)21-10-12-27-28(16-21)36-15-14-35-27)19-37-24-11-9-22(26(30)17-24)18-31-13-4-2-3-8-29(33)32-34/h5-7,9-12,16-17,31,34H,2-4,8,13-15,18-19H2,1H3,(H,32,33)/p+1
AuxInfo	1/1/N:22,27,26,28,1,4,2,25,5,3,7,6,29,20,21,8,9,23,24,14,10,13,12,17,11,18,15,16,19,37,31,30,32,35,33,34,36/F:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;;s3d8;s2s10;d4;s5;d11s12;s6;s8d15;s7d9;s9d13;;;s20;s14;s13;s12;s19;s25;s26;s27;s28;s19;s23s29;d19;s15s20;s16s21;s30;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s35;s31;/rC:-3.2494,-1.8801,0;-2.3841,-1.3789,0;;-3.2539,-2.8801,0;-4.1334,-7.3801,0;.8679,.5078,0;-3.2672,-6.8802,0;.8679,-1.5035,0;-4.1303,-5.3749,0;0,-1.0057,0;-1.5143,-1.8829,0;-2.3841,-3.3841,0;-5.0024,-6.8749,0;-1.5099,-2.888,0;1.7358,0,0;1.7371,-1.0057,0;-3.2613,-5.8802,0;-5.0053,-5.8697,0;-11.9309,-10.8743,0;3.4735,.0022,0;3.4748,-1.0035,0;-.6446,-3.3893,0;-5.8684,-7.3748,0;-2.3886,-4.3841,0;-11.0648,-10.3744,0;-10.1988,-9.8744,0;-9.3327,-9.3745,0;-8.4666,-8.8746,0;-7.6006,-8.3746,0;-11.931,-11.8743,0;-6.7345,-7.8747,0;-12.7969,-10.3742,0;2.6012,.5067,0;2.6038,-1.5046,0;-12.797,-12.3742,0;-2.3931,-5.3841,0;-5.8698,-5.3671,0;-3.6821,-1.6295,0;-2.384,-.8789,0;-.4337,.2487,0;-3.6876,-3.1289,0;-4.1342,-7.8801,0;.8679,1.0078,0;-2.835,-7.1315,0;.8677,-2.0035,0;-4.1273,-4.8749,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-.8953,-3.8219,0;-.394,-2.9567,0;-.212,-3.64,0;-5.6185,-7.8078,0;-6.1184,-6.9418,0;-1.8886,-4.3863,0;-2.8886,-4.3818,0;-11.3148,-9.9413,0;-10.8149,-10.8074,0;-10.4487,-9.4414,0;-9.9488,-10.3075,0;-9.5827,-8.9415,0;-9.0827,-9.8075,0;-8.7166,-8.4415,0;-8.2167,-9.3076,0;-7.8505,-7.9416,0;-7.3506,-8.8077,0;-11.498,-12.1243,0;-6.4845,-8.3078,0;-12.7971,-12.8742,0;-6.9845,-7.4417,0;
Duplicates	CHEMBL5199949_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p7.sdf