CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01076 (1258)

Formula C₃₃H₃₅FN₂O₅

MW 558.65

InChIKey XUKUURHRXDUEBC-TTYTVIIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.5

logP 6.3866

PSA 111.79

MR 158.256

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.55506

PM7_Total_Energy_ev -6841.10957

PM7_Electronic_Energy_ev -71070.69699

PM7_Dipole_Debye 4.31344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 508.73

PM7_COSMO_Volue_cubic_ang 681.69

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -4.535

PM7_Electronigativity_ev 4.535

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 2.539667201778217

OPENEYE_Name (3~{R},5~{R})-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)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)Nc4ccccc4

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1

InChI 1/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/f/h35,39H

InChI_3D 1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,7,8,11,12,9,10,13,14,28,30,29,27,31,15,16,20,19,33,32,24,17,18,22,21,23,41,35,34,40,39,37,38,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(39,40)/F:25,26,1,2,3,4,5,6,7,8,11,12,9,10,13,14,28,30,29,27,31,15,16,20,19,33,32,24,17,18,22,21,23,41,35,34,40,39,38,37,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10;s15;s17;d11s12;s13d14;s16d17;d18;s18;;;;s24;;;s28;s22s25s26;s27s29;s28s29;s21s22s30;s19s23;d23;d24;s24;s32;s33;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s38;s39;s40;/rC:-2.2143,-3.0393,0;3.3871,-4.7677,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;3.7976,-3.8558,0;2.3927,-4.8739,0;-2.0306,-1.314,0;-.6283,-2.3356,0;-1.9986,.5888,0;-1.4632,2.2391,0;3.2077,-3.0418,0;1.8029,-4.06,0;-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;-3.1699,1.8809,0;-.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;-.3767,9.0413,0;1.4932,6.5441,0;-.5038,4.5411,0;-4.1211,2.1895,0;-2.5087,-3.4434,0;3.6805,-5.1725,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;4.295,-3.8048,0;2.1895,-5.3307,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.8938,.0999,0;-1.0912,2.5733,0;3.413,-2.5859,0;1.3057,-4.1131,0;-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;-.3775,9.5413,0;1.7425,6.9775,0;-.7531,4.1077,0;

Duplicates DB01076

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01076.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01076.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01076.sdf

Formula	C₃₃H₃₅FN₂O₅
MW	558.65
InChIKey	XUKUURHRXDUEBC-TTYTVIIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.5
logP	6.3866
PSA	111.79
MR	158.256
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.55506
PM7_Total_Energy_ev	-6841.10957
PM7_Electronic_Energy_ev	-71070.69699
PM7_Dipole_Debye	4.31344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	508.73
PM7_COSMO_Volue_cubic_ang	681.69
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-4.535
PM7_Electronigativity_ev	4.535
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	2.539667201778217
OPENEYE_Name	(3~{R},5~{R})-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)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)Nc4ccccc4
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
InChI	1/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/f/h35,39H
InChI_3D	1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,7,8,11,12,9,10,13,14,28,30,29,27,31,15,16,20,19,33,32,24,17,18,22,21,23,41,35,34,40,39,37,38,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(39,40)/F:25,26,1,2,3,4,5,6,7,8,11,12,9,10,13,14,28,30,29,27,31,15,16,20,19,33,32,24,17,18,22,21,23,41,35,34,40,39,38,37,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10;s15;s17;d11s12;s13d14;s16d17;d18;s18;;;;s24;;;s28;s22s25s26;s27s29;s28s29;s21s22s30;s19s23;d23;d24;s24;s32;s33;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s38;s39;s40;/rC:-2.2143,-3.0393,0;3.3871,-4.7677,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;3.7976,-3.8558,0;2.3927,-4.8739,0;-2.0306,-1.314,0;-.6283,-2.3356,0;-1.9986,.5888,0;-1.4632,2.2391,0;3.2077,-3.0418,0;1.8029,-4.06,0;-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;-3.1699,1.8809,0;-.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;-.3767,9.0413,0;1.4932,6.5441,0;-.5038,4.5411,0;-4.1211,2.1895,0;-2.5087,-3.4434,0;3.6805,-5.1725,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;4.295,-3.8048,0;2.1895,-5.3307,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.8938,.0999,0;-1.0912,2.5733,0;3.413,-2.5859,0;1.3057,-4.1131,0;-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;-.3775,9.5413,0;1.7425,6.9775,0;-.7531,4.1077,0;
Duplicates	DB01076
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01076.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01076.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01076.sdf