CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189720 (103868)

Formula C₃₃H₃₅FN₂O₆

MW 574.65

InChIKey SOZOATLLFFVAPM-AMXGNBKCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.62

logP 6.0922

PSA 132.02

MR 160.279

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.67017

PM7_Total_Energy_ev -7136.47886

PM7_Electronic_Energy_ev -73770.56387

PM7_Dipole_Debye 4.08092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 518.74

PM7_COSMO_Volue_cubic_ang 693.81

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 2.490645289298515

OPENEYE_Name (3~{R},5~{R})-7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-5-isopropyl-3-phenyl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid

SMILES c1ccc(cc1)c2c(c(n(c2c3ccc(cc3)F)CCC(CC(CC(=O)O)O)O)C(C)C)C(=O)Nc4ccc(cc4)O

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccc(cc1)O

InChI 1/C33H35FN2O6/c1-20(2)31-30(33(42)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)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/f/h35,40H

InChI_3D 1S/C33H35FN2O6/c1-20(2)31-30(33(42)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)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/t26-,27-/m1/s1

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,7,12,13,8,9,10,11,28,30,29,27,31,14,15,20,18,19,33,32,24,16,17,22,21,23,42,35,34,38,41,40,37,39,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(40,41)/F:25,26,1,2,3,4,5,6,7,12,13,8,9,10,11,28,30,29,27,31,14,15,20,18,19,33,32,24,16,17,22,21,23,42,35,34,38,41,40,39,37,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d8;s9;d6;s7;d4s5;s6d7;s14;s16;s8d9;s10d11;s12d13;s15d16;d17;s17;;;;s24;;;s28;s22s25s26;s27s29;s28s29;s21s22s30;s18s23;d23;d24;s19;s24;s32;s33;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s38;s39;s40;s41;/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;2.0284,-1.417,0;.4901,8.5426,0;2.5725,.308,0;3.2163,1.5672,0;.4916,7.5426,0;.4977,3.5426,0;.4947,5.5426,0;.4993,2.5426,0;2.2648,1.2595,0;.4932,6.5426,0;.4962,4.5426,0;.5008,1.5426,0;1.6206,-2.3301,0;3.0231,-1.3137,0;1.3554,9.0439,0;3.9739,-5.5774,0;-.3767,9.0413,0;1.4932,6.5441,0;-.5038,4.5411,0;-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;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;.9916,7.5434,0;-.0084,7.5418,0;-.0023,3.5418,0;.9977,3.5434,0;.9947,5.5434,0;-.0053,5.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.1109,1.7352,0;-.0068,6.5418,0;.9962,4.5434,0;1.1233,-2.3817,0;3.77,-6.0339,0;-.3775,9.5413,0;1.7425,6.9775,0;-.7531,4.1077,0;

Duplicates ChEBI189720

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189720.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189720.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189720.sdf

Formula	C₃₃H₃₅FN₂O₆
MW	574.65
InChIKey	SOZOATLLFFVAPM-AMXGNBKCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.62
logP	6.0922
PSA	132.02
MR	160.279
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.67017
PM7_Total_Energy_ev	-7136.47886
PM7_Electronic_Energy_ev	-73770.56387
PM7_Dipole_Debye	4.08092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	518.74
PM7_COSMO_Volue_cubic_ang	693.81
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	2.490645289298515
OPENEYE_Name	(3~{R},5~{R})-7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-5-isopropyl-3-phenyl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid
SMILES	c1ccc(cc1)c2c(c(n(c2c3ccc(cc3)F)CCC(CC(CC(=O)O)O)O)C(C)C)C(=O)Nc4ccc(cc4)O
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccc(cc1)O
InChI	1/C33H35FN2O6/c1-20(2)31-30(33(42)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)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/f/h35,40H
InChI_3D	1S/C33H35FN2O6/c1-20(2)31-30(33(42)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)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/t26-,27-/m1/s1
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,7,12,13,8,9,10,11,28,30,29,27,31,14,15,20,18,19,33,32,24,16,17,22,21,23,42,35,34,38,41,40,37,39,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(40,41)/F:25,26,1,2,3,4,5,6,7,12,13,8,9,10,11,28,30,29,27,31,14,15,20,18,19,33,32,24,16,17,22,21,23,42,35,34,38,41,40,39,37,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d8;s9;d6;s7;d4s5;s6d7;s14;s16;s8d9;s10d11;s12d13;s15d16;d17;s17;;;;s24;;;s28;s22s25s26;s27s29;s28s29;s21s22s30;s18s23;d23;d24;s19;s24;s32;s33;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s38;s39;s40;s41;/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;2.0284,-1.417,0;.4901,8.5426,0;2.5725,.308,0;3.2163,1.5672,0;.4916,7.5426,0;.4977,3.5426,0;.4947,5.5426,0;.4993,2.5426,0;2.2648,1.2595,0;.4932,6.5426,0;.4962,4.5426,0;.5008,1.5426,0;1.6206,-2.3301,0;3.0231,-1.3137,0;1.3554,9.0439,0;3.9739,-5.5774,0;-.3767,9.0413,0;1.4932,6.5441,0;-.5038,4.5411,0;-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;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;.9916,7.5434,0;-.0084,7.5418,0;-.0023,3.5418,0;.9977,3.5434,0;.9947,5.5434,0;-.0053,5.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.1109,1.7352,0;-.0068,6.5418,0;.9962,4.5434,0;1.1233,-2.3817,0;3.77,-6.0339,0;-.3775,9.5413,0;1.7425,6.9775,0;-.7531,4.1077,0;
Duplicates	ChEBI189720
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189720.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189720.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189720.sdf