CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191423 (105238)

Formula C₂₆H₂₄N₂O₄

MW 428.49

InChIKey BOZRFEQDOFSZBV-WTDYXGMPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 5.8272

PSA 95.5

MR 124.487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.884

PM7_Total_Energy_ev -5071.51076

PM7_Electronic_Energy_ev -40339.49915

PM7_Dipole_Debye 5.46733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 451.5

PM7_COSMO_Volue_cubic_ang 508.85

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 2.924691658391261

OPENEYE_Name (1~{R},2~{R})-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentanecarboxylic acid

SMILES c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3ccc(cc3)C(=O)C4CCCC4C(=O)O

Canonical_SMILES O=C(Nc1ccccc1)Nc1ccc(cc1)c1ccc(cc1)C(=O)[C@@H]1CCC[C@H]1C(=O)O

InChI 1/C26H24N2O4/c29-24(22-7-4-8-23(22)25(30)31)19-11-9-17(10-12-19)18-13-15-21(16-14-18)28-26(32)27-20-5-2-1-3-6-20/h1-3,5-6,9-16,22-23H,4,7-8H2,(H,30,31)(H2,27,28,32)/f/h27-28,30H

InChI_3D 1S/C26H24N2O4/c29-24(22-7-4-8-23(22)25(30)31)19-11-9-17(10-12-19)18-13-15-21(16-14-18)28-26(32)27-20-5-2-1-3-6-20/h1-3,5-6,9-16,22-23H,4,7-8H2,(H,30,31)(H2,27,28,32)/t22-,23-/m1/s1

AuxInfo 1/1/N:1,2,3,22,10,11,23,24,4,5,8,9,6,7,12,13,14,15,16,17,18,25,26,19,20,21,27,28,29,30,32,31/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(30,31)/F:1,2,3,22,10,11,23,24,4,5,8,9,6,7,12,13,14,15,16,17,18,25,26,19,20,21,27,28,29,32,30,31/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2;d3;d6;s7;s4d5;s6d7s14;s8d9;d10s11;s12d13;s16;;;;s22;s22;s19s23;s20s24s25;s17s21;s18s21;d19;d20;d21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3362,7.5156,0;5.2037,6.0131,0;3.476,5.0156,0;2.6085,6.5181,0;5.2068,8.0182,0;6.0743,6.5157,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;1.738,6.0155,0;4.3391,6.5156,0;3.4731,6.0156,0;6.0802,7.5208,0;0,2.0104,0;1.7321,5.0104,0;6.9462,8.0208,0;9.604,9.1221,0;.866,3.5104,0;7.6095,11.2508,0;6.7399,10.7538,0;8.3523,10.5791,0;6.9462,9.7708,0;7.9411,9.6675,0;0,3.0104,0;.866,4.5104,0;7.8122,7.5208,0;9.8091,8.1434,0;1.7321,3.0104,0;10.349,9.7891,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9029,7.765,0;5.203,5.5131,0;3.9094,4.7662,0;2.6092,7.0181,0;5.2053,8.5182,0;6.5065,6.2644,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;1.3057,6.2668,0;7.3171,11.6564,0;7.9821,11.5843,0;6.2638,10.6008,0;6.5382,11.2114,0;8.6474,10.9827,0;8.7843,10.3274,0;6.4489,9.7192,0;7.8368,9.1785,0;-.433,3.2604,0;.433,4.7604,0;10.8241,9.6333,0;

Duplicates ChEBI191423

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191423.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191423.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191423.sdf

Formula	C₂₆H₂₄N₂O₄
MW	428.49
InChIKey	BOZRFEQDOFSZBV-WTDYXGMPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	5.8272
PSA	95.5
MR	124.487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.884
PM7_Total_Energy_ev	-5071.51076
PM7_Electronic_Energy_ev	-40339.49915
PM7_Dipole_Debye	5.46733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	451.5
PM7_COSMO_Volue_cubic_ang	508.85
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	2.924691658391261
OPENEYE_Name	(1~{R},2~{R})-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentanecarboxylic acid
SMILES	c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3ccc(cc3)C(=O)C4CCCC4C(=O)O
Canonical_SMILES	O=C(Nc1ccccc1)Nc1ccc(cc1)c1ccc(cc1)C(=O)[C@@H]1CCC[C@H]1C(=O)O
InChI	1/C26H24N2O4/c29-24(22-7-4-8-23(22)25(30)31)19-11-9-17(10-12-19)18-13-15-21(16-14-18)28-26(32)27-20-5-2-1-3-6-20/h1-3,5-6,9-16,22-23H,4,7-8H2,(H,30,31)(H2,27,28,32)/f/h27-28,30H
InChI_3D	1S/C26H24N2O4/c29-24(22-7-4-8-23(22)25(30)31)19-11-9-17(10-12-19)18-13-15-21(16-14-18)28-26(32)27-20-5-2-1-3-6-20/h1-3,5-6,9-16,22-23H,4,7-8H2,(H,30,31)(H2,27,28,32)/t22-,23-/m1/s1
AuxInfo	1/1/N:1,2,3,22,10,11,23,24,4,5,8,9,6,7,12,13,14,15,16,17,18,25,26,19,20,21,27,28,29,30,32,31/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(30,31)/F:1,2,3,22,10,11,23,24,4,5,8,9,6,7,12,13,14,15,16,17,18,25,26,19,20,21,27,28,29,32,30,31/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2;d3;d6;s7;s4d5;s6d7s14;s8d9;d10s11;s12d13;s16;;;;s22;s22;s19s23;s20s24s25;s17s21;s18s21;d19;d20;d21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3362,7.5156,0;5.2037,6.0131,0;3.476,5.0156,0;2.6085,6.5181,0;5.2068,8.0182,0;6.0743,6.5157,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;1.738,6.0155,0;4.3391,6.5156,0;3.4731,6.0156,0;6.0802,7.5208,0;0,2.0104,0;1.7321,5.0104,0;6.9462,8.0208,0;9.604,9.1221,0;.866,3.5104,0;7.6095,11.2508,0;6.7399,10.7538,0;8.3523,10.5791,0;6.9462,9.7708,0;7.9411,9.6675,0;0,3.0104,0;.866,4.5104,0;7.8122,7.5208,0;9.8091,8.1434,0;1.7321,3.0104,0;10.349,9.7891,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9029,7.765,0;5.203,5.5131,0;3.9094,4.7662,0;2.6092,7.0181,0;5.2053,8.5182,0;6.5065,6.2644,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;1.3057,6.2668,0;7.3171,11.6564,0;7.9821,11.5843,0;6.2638,10.6008,0;6.5382,11.2114,0;8.6474,10.9827,0;8.7843,10.3274,0;6.4489,9.7192,0;7.8368,9.1785,0;-.433,3.2604,0;.433,4.7604,0;10.8241,9.6333,0;
Duplicates	ChEBI191423
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191423.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191423.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191423.sdf