CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111997 (13115)

Formula C₂₈H₄₇NO₅

MW 477.68

InChIKey YIOHEHTVUQDBRJ-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 81

Rotat_Bonds 23

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.12

logP 7.2608

PSA 96.6

MR 140.856

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.96376

PM7_Total_Energy_ev -5739.65804

PM7_Electronic_Energy_ev -52853.61865

PM7_Dipole_Debye 5.50001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev 0.644

PM7_COSMO_Area_square_ang 569.5

PM7_COSMO_Volue_cubic_ang 657

PM7_Electron_Affinity_ev -0.644

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 9.299

PM7_Global_Hardness_ev 4.6495

PM7_Global_Softness_ev 0.21507688998817076

PM7_Chemical_Potential_ev -4.0055

PM7_Electronigativity_ev 4.0055

PM7_Back_Donation_Energy_ev -1.162375

PM7_Electrophilicity_ev 1.725350064523067

OPENEYE_Name 7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethyl-pyrrol-1-yl]heptanoic acid

SMILES c1(c(c(n(c1C)CCCCCCC(=O)O)CCC(=O)O)C)C(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)c1c(C)n(c(c1C)CCC(=O)O)CCCCCCC(=O)O

InChI 1/C28H47NO5/c1-4-5-6-7-8-9-10-11-14-17-25(30)28-22(2)24(19-20-27(33)34)29(23(28)3)21-16-13-12-15-18-26(31)32/h4-21H2,1-3H3,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C28H47NO5/c1-4-5-6-7-8-9-10-11-14-17-25(30)28-22(2)24(19-20-27(33)34)29(23(28)3)21-16-13-12-15-18-26(31)32/h4-21H2,1-3H3,(H,31,32)(H,33,34)

AuxInfo 1/1/N:10,8,9,15,18,21,23,25,24,22,19,20,26,16,17,27,12,14,11,13,28,2,3,4,5,7,6,1,29,30,32,34,31,33/E:(31,32)(33,34)/F:10,8,9,15,18,21,23,25,24,22,19,20,26,16,17,27,12,14,11,13,28,2,3,4,5,7,6,1,29,30,34,32,33,31/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;;;s2;s3;;s4;s5;s6s11;s7;s10;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23s24;s20;s26;s27;s3s4s28;d5;d6;d7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;4.1678,1.8749,0;.4901,8.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-11.5271,.3559,0;2.2648,1.2595,0;-1.5832,-.7024,0;3.2163,1.5672,0;.4916,7.5426,0;-10.5327,.2501,0;-2.5776,-.5966,0;.4932,6.5426,0;-9.5383,.1443,0;-3.572,-.4907,0;.4947,5.5426,0;-8.5439,.0384,0;-4.5664,-.3849,0;-7.5495,-.0674,0;-5.5608,-.2791,0;-6.5551,-.1732,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-.1833,-1.7223,0;4.91,1.2047,0;1.3554,9.0439,0;4.377,2.8527,0;-.3767,9.0413,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-11.4742,.8531,0;-11.58,-.1413,0;-12.0243,.4088,0;2.1109,1.7352,0;2.4186,.7837,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;3.3701,1.0914,0;3.0624,2.0429,0;.9916,7.5434,0;-.0084,7.5418,0;-10.5856,-.2471,0;-10.4798,.7473,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;.9932,6.5434,0;-.0068,6.5418,0;-9.5912,-.3529,0;-9.4854,.6414,0;-3.5191,.0064,0;-3.6249,-.9879,0;.9947,5.5434,0;-.0053,5.5418,0;-8.5968,-.4588,0;-8.491,.5356,0;-4.5135,.1123,0;-4.6193,-.8821,0;-7.6024,-.5646,0;-7.4966,.4298,0;-5.5078,.2181,0;-5.6137,-.7763,0;-6.6081,-.6704,0;-6.5022,.3239,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;4.8528,3.0065,0;-.3775,9.5413,0;

Duplicates CHEMBL111997

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111997.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111997.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111997.sdf

Formula	C₂₈H₄₇NO₅
MW	477.68
InChIKey	YIOHEHTVUQDBRJ-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	81
Rotat_Bonds	23
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.12
logP	7.2608
PSA	96.6
MR	140.856
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.96376
PM7_Total_Energy_ev	-5739.65804
PM7_Electronic_Energy_ev	-52853.61865
PM7_Dipole_Debye	5.50001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	0.644
PM7_COSMO_Area_square_ang	569.5
PM7_COSMO_Volue_cubic_ang	657
PM7_Electron_Affinity_ev	-0.644
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	9.299
PM7_Global_Hardness_ev	4.6495
PM7_Global_Softness_ev	0.21507688998817076
PM7_Chemical_Potential_ev	-4.0055
PM7_Electronigativity_ev	4.0055
PM7_Back_Donation_Energy_ev	-1.162375
PM7_Electrophilicity_ev	1.725350064523067
OPENEYE_Name	7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethyl-pyrrol-1-yl]heptanoic acid
SMILES	c1(c(c(n(c1C)CCCCCCC(=O)O)CCC(=O)O)C)C(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)c1c(C)n(c(c1C)CCC(=O)O)CCCCCCC(=O)O
InChI	1/C28H47NO5/c1-4-5-6-7-8-9-10-11-14-17-25(30)28-22(2)24(19-20-27(33)34)29(23(28)3)21-16-13-12-15-18-26(31)32/h4-21H2,1-3H3,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C28H47NO5/c1-4-5-6-7-8-9-10-11-14-17-25(30)28-22(2)24(19-20-27(33)34)29(23(28)3)21-16-13-12-15-18-26(31)32/h4-21H2,1-3H3,(H,31,32)(H,33,34)
AuxInfo	1/1/N:10,8,9,15,18,21,23,25,24,22,19,20,26,16,17,27,12,14,11,13,28,2,3,4,5,7,6,1,29,30,32,34,31,33/E:(31,32)(33,34)/F:10,8,9,15,18,21,23,25,24,22,19,20,26,16,17,27,12,14,11,13,28,2,3,4,5,7,6,1,29,30,34,32,33,31/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;;;s2;s3;;s4;s5;s6s11;s7;s10;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23s24;s20;s26;s27;s3s4s28;d5;d6;d7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;4.1678,1.8749,0;.4901,8.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-11.5271,.3559,0;2.2648,1.2595,0;-1.5832,-.7024,0;3.2163,1.5672,0;.4916,7.5426,0;-10.5327,.2501,0;-2.5776,-.5966,0;.4932,6.5426,0;-9.5383,.1443,0;-3.572,-.4907,0;.4947,5.5426,0;-8.5439,.0384,0;-4.5664,-.3849,0;-7.5495,-.0674,0;-5.5608,-.2791,0;-6.5551,-.1732,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-.1833,-1.7223,0;4.91,1.2047,0;1.3554,9.0439,0;4.377,2.8527,0;-.3767,9.0413,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-11.4742,.8531,0;-11.58,-.1413,0;-12.0243,.4088,0;2.1109,1.7352,0;2.4186,.7837,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;3.3701,1.0914,0;3.0624,2.0429,0;.9916,7.5434,0;-.0084,7.5418,0;-10.5856,-.2471,0;-10.4798,.7473,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;.9932,6.5434,0;-.0068,6.5418,0;-9.5912,-.3529,0;-9.4854,.6414,0;-3.5191,.0064,0;-3.6249,-.9879,0;.9947,5.5434,0;-.0053,5.5418,0;-8.5968,-.4588,0;-8.491,.5356,0;-4.5135,.1123,0;-4.6193,-.8821,0;-7.6024,-.5646,0;-7.4966,.4298,0;-5.5078,.2181,0;-5.6137,-.7763,0;-6.6081,-.6704,0;-6.5022,.3239,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;4.8528,3.0065,0;-.3775,9.5413,0;
Duplicates	CHEMBL111997
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111997.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111997.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111997.sdf