CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183961 (98704)

Formula C₃₃H₃₃FN₂O₅

MW 556.63

InChIKey KDJMDZSAAFACAM-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.11

logP 6.5721

PSA 100.79

MR 156.516

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.40503

PM7_Total_Energy_ev -6813.54536

PM7_Electronic_Energy_ev -68276.47718

PM7_Dipole_Debye 6.09732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 531.02

PM7_COSMO_Volue_cubic_ang 667.84

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.2835

PM7_Electronigativity_ev 4.2835

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 2.2858318487604334

OPENEYE_Name 5-(4-fluorophenyl)-1-[2-[(2~{R},4~{R})-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-~{N}-(4-hydroxyphenyl)-2-isopropyl-4-phenyl-pyrrole-3-carboxamide

SMILES c1ccc(cc1)c2c(c(n(c2c3ccc(cc3)F)CCC4CC(CC(=O)O4)O)C(C)C)C(=O)Nc5ccc(cc5)O

Canonical_SMILES O[C@@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccc(cc2)O)OC(=O)C1

InChI 1/C33H33FN2O5/c1-20(2)31-30(33(40)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-27-18-26(38)19-28(39)41-27/h3-15,20,26-27,37-38H,16-19H2,1-2H3,(H,35,40)/f/h35H

InChI_3D 1S/C33H33FN2O5/c1-20(2)31-30(33(40)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-27-18-26(38)19-28(39)41-27/h3-15,20,26-27,37-38H,16-19H2,1-2H3,(H,35,40)/t26-,27-/m1/s1

AuxInfo 1/1/N:29,30,1,2,3,4,5,6,7,12,13,8,9,10,11,31,32,26,25,33,14,15,20,18,19,27,28,23,16,17,22,21,24,41,35,34,39,40,36,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d8;s9;d6;s7;d4s5;s6d7;s14;s16;s8d9;s10d11;s12d13;s15d16;d17;;s17;s23;;s25s26;s26;;;s28;s31;s22s29s30;s21s22s32;s18s24;d23;d24;s23s28;s19;s27;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s39;s40;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;-1.9986,.5888,0;-1.4632,2.2391,0;1.7969,-4.0517,0;3.2018,-3.0336,0;2.3867,-4.8656,0;3.7916,-3.8475,0;-2.9548,.899,0;-2.4193,2.5493,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;1.0015,0,0;2.2074,-3.1398,0;3.3871,-4.7677,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.1222,5.8949,0;2.0284,-1.417,0;1.7732,6.8376,0;.1461,6.2353,0;.787,7.003,0;.4951,5.2926,0;2.5725,.308,0;3.2163,1.5672,0;.4977,3.5426,0;.4993,2.5426,0;2.2648,1.2595,0;.5008,1.5426,0;1.6206,-2.3301,0;3.1084,5.7295,0;3.0231,-1.3137,0;1.4849,5.1176,0;3.9739,-5.5774,0;-.7325,7.8712,0;-4.1211,2.1895,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.8938,.0999,0;-1.0912,2.5733,0;1.2995,-4.1026,0;3.405,-2.5768,0;2.1815,-5.3216,0;4.2888,-3.7944,0;-3.3252,.5632,0;-2.522,3.0387,0;1.7695,7.3376,0;2.265,6.9276,0;-.2858,5.9833,0;-.1766,6.6172,0;.9549,7.4739,0;.003,5.2041,0;2.0967,.1542,0;2.7263,-.1677,0;3.0482,.4618,0;3.3701,1.0914,0;3.0624,2.0429,0;3.692,1.721,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.1109,1.7352,0;1.1233,-2.3817,0;3.77,-6.0339,0;-.7348,8.3712,0;

Duplicates ChEBI183961

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183961.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183961.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183961.sdf

Formula	C₃₃H₃₃FN₂O₅
MW	556.63
InChIKey	KDJMDZSAAFACAM-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.11
logP	6.5721
PSA	100.79
MR	156.516
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.40503
PM7_Total_Energy_ev	-6813.54536
PM7_Electronic_Energy_ev	-68276.47718
PM7_Dipole_Debye	6.09732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	531.02
PM7_COSMO_Volue_cubic_ang	667.84
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.2835
PM7_Electronigativity_ev	4.2835
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	2.2858318487604334
OPENEYE_Name	5-(4-fluorophenyl)-1-[2-[(2~{R},4~{R})-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-~{N}-(4-hydroxyphenyl)-2-isopropyl-4-phenyl-pyrrole-3-carboxamide
SMILES	c1ccc(cc1)c2c(c(n(c2c3ccc(cc3)F)CCC4CC(CC(=O)O4)O)C(C)C)C(=O)Nc5ccc(cc5)O
Canonical_SMILES	O[C@@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccc(cc2)O)OC(=O)C1
InChI	1/C33H33FN2O5/c1-20(2)31-30(33(40)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-27-18-26(38)19-28(39)41-27/h3-15,20,26-27,37-38H,16-19H2,1-2H3,(H,35,40)/f/h35H
InChI_3D	1S/C33H33FN2O5/c1-20(2)31-30(33(40)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-27-18-26(38)19-28(39)41-27/h3-15,20,26-27,37-38H,16-19H2,1-2H3,(H,35,40)/t26-,27-/m1/s1
AuxInfo	1/1/N:29,30,1,2,3,4,5,6,7,12,13,8,9,10,11,31,32,26,25,33,14,15,20,18,19,27,28,23,16,17,22,21,24,41,35,34,39,40,36,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d8;s9;d6;s7;d4s5;s6d7;s14;s16;s8d9;s10d11;s12d13;s15d16;d17;;s17;s23;;s25s26;s26;;;s28;s31;s22s29s30;s21s22s32;s18s24;d23;d24;s23s28;s19;s27;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s39;s40;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;-1.9986,.5888,0;-1.4632,2.2391,0;1.7969,-4.0517,0;3.2018,-3.0336,0;2.3867,-4.8656,0;3.7916,-3.8475,0;-2.9548,.899,0;-2.4193,2.5493,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;1.0015,0,0;2.2074,-3.1398,0;3.3871,-4.7677,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.1222,5.8949,0;2.0284,-1.417,0;1.7732,6.8376,0;.1461,6.2353,0;.787,7.003,0;.4951,5.2926,0;2.5725,.308,0;3.2163,1.5672,0;.4977,3.5426,0;.4993,2.5426,0;2.2648,1.2595,0;.5008,1.5426,0;1.6206,-2.3301,0;3.1084,5.7295,0;3.0231,-1.3137,0;1.4849,5.1176,0;3.9739,-5.5774,0;-.7325,7.8712,0;-4.1211,2.1895,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.8938,.0999,0;-1.0912,2.5733,0;1.2995,-4.1026,0;3.405,-2.5768,0;2.1815,-5.3216,0;4.2888,-3.7944,0;-3.3252,.5632,0;-2.522,3.0387,0;1.7695,7.3376,0;2.265,6.9276,0;-.2858,5.9833,0;-.1766,6.6172,0;.9549,7.4739,0;.003,5.2041,0;2.0967,.1542,0;2.7263,-.1677,0;3.0482,.4618,0;3.3701,1.0914,0;3.0624,2.0429,0;3.692,1.721,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.1109,1.7352,0;1.1233,-2.3817,0;3.77,-6.0339,0;-.7348,8.3712,0;
Duplicates	ChEBI183961
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183961.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183961.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183961.sdf