CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191096 (104956)

Formula C₃₃H₃₆N₂O₅

MW 540.66

InChIKey SWFBJYRYCRZMSB-XEXYUZHWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

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 5.37

logP 6.2475

PSA 111.79

MR 158.298

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.71575

PM7_Total_Energy_ev -6388.90819

PM7_Electronic_Energy_ev -67409.6254

PM7_Dipole_Debye 5.75567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 507.48

PM7_COSMO_Volue_cubic_ang 673.27

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -4.368

PM7_Electronigativity_ev 4.368

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 2.299279826464208

OPENEYE_Name (3~{R},5~{R})-3,5-dihydroxy-7-[2-isopropyl-4,5-diphenyl-3-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid

SMILES c1ccc(cc1)c2c(c(n(c2c3ccccc3)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(c1c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1

InChI 1/C33H36N2O5/c1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39/h3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39)/f/h34,38H

InChI_3D 1S/C33H36N2O5/c1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39/h3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39)/t26-,27-/m1/s1

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,28,30,29,27,31,16,17,20,33,32,24,18,19,22,21,23,35,34,40,39,37,38,36/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(38,39)/F:25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,28,30,29,27,31,16,17,20,33,32,24,18,19,22,21,23,35,34,40,39,38,37,36/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;s16;s18;d14s15;s17d18;d19;s19;;;;s24;;;s28;s22s25s26;s27s29;s28s29;s21s22s30;s20s23;d23;d24;s24;s32;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;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;-3.1699,1.8809,0;3.3871,-4.7677,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5525,0;-2.9645,.9022,0;3.7976,-3.8558,0;2.3927,-4.8739,0;-2.0306,-1.314,0;-.6283,-2.3356,0;-1.4729,2.2423,0;-2.0083,.592,0;3.2077,-3.0418,0;1.8029,-4.06,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;1.0015,0,0;2.2074,-3.1398,0;-.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;-2.5087,-3.4434,0;-3.6455,2.0352,0;3.6805,-5.1725,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5339,3.0414,0;-3.3364,.568,0;4.295,-3.8048,0;2.1895,-5.3307,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5781,0;-1.9056,.1026,0;3.413,-2.5859,0;1.3057,-4.1131,0;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 ChEBI191096

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191096.sdf

Formula	C₃₃H₃₆N₂O₅
MW	540.66
InChIKey	SWFBJYRYCRZMSB-XEXYUZHWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
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	5.37
logP	6.2475
PSA	111.79
MR	158.298
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.71575
PM7_Total_Energy_ev	-6388.90819
PM7_Electronic_Energy_ev	-67409.6254
PM7_Dipole_Debye	5.75567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	507.48
PM7_COSMO_Volue_cubic_ang	673.27
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-4.368
PM7_Electronigativity_ev	4.368
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	2.299279826464208
OPENEYE_Name	(3~{R},5~{R})-3,5-dihydroxy-7-[2-isopropyl-4,5-diphenyl-3-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid
SMILES	c1ccc(cc1)c2c(c(n(c2c3ccccc3)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(c1c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1
InChI	1/C33H36N2O5/c1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39/h3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39)/f/h34,38H
InChI_3D	1S/C33H36N2O5/c1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39/h3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39)/t26-,27-/m1/s1
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,28,30,29,27,31,16,17,20,33,32,24,18,19,22,21,23,35,34,40,39,37,38,36/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(38,39)/F:25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,28,30,29,27,31,16,17,20,33,32,24,18,19,22,21,23,35,34,40,39,38,37,36/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;s16;s18;d14s15;s17d18;d19;s19;;;;s24;;;s28;s22s25s26;s27s29;s28s29;s21s22s30;s20s23;d23;d24;s24;s32;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;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;-3.1699,1.8809,0;3.3871,-4.7677,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5525,0;-2.9645,.9022,0;3.7976,-3.8558,0;2.3927,-4.8739,0;-2.0306,-1.314,0;-.6283,-2.3356,0;-1.4729,2.2423,0;-2.0083,.592,0;3.2077,-3.0418,0;1.8029,-4.06,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;1.0015,0,0;2.2074,-3.1398,0;-.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;-2.5087,-3.4434,0;-3.6455,2.0352,0;3.6805,-5.1725,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5339,3.0414,0;-3.3364,.568,0;4.295,-3.8048,0;2.1895,-5.3307,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5781,0;-1.9056,.1026,0;3.413,-2.5859,0;1.3057,-4.1131,0;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	ChEBI191096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191096.sdf