CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02432 (2701)

Formula C₃₅H₃₆FN₃O₉

MW 661.68

InChIKey RLLAUERCSKPFGD-PKWGZKPANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.07

logP 3.9386

PSA 179.41

MR 174.446

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.41403

PM7_Total_Energy_ev -8467.75949

PM7_Electronic_Energy_ev -92162.99201

PM7_Dipole_Debye 4.24225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 593.8

PM7_COSMO_Volue_cubic_ang 778.44

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 3.0207322000492733

OPENEYE_Name 2-[4-[(2~{S})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-methoxycarbonyl-phenyl]-2-fluoro-propanedioic acid

SMILES c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(c(c4)C(=O)OC)C(C(=O)O)(C(=O)O)F)NC(=O)C

Canonical_SMILES COC(=O)c1cc(ccc1C(C(=O)O)(C(=O)O)F)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C

InChI 1/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/f/h37-38,44,46H

InChI_3D 1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m0/s1

AuxInfo 1/1/N:30,31,1,2,3,25,26,4,5,27,8,9,10,6,7,11,28,12,32,33,21,16,17,13,14,15,18,29,34,22,19,20,23,24,35,48,38,37,36,41,42,39,40,43,45,44,46,47/E:(4,5)(8,9)(11,12)(14,15)(33,34)(44,45,46,47)/gE:(3,4)/F:30,31,1,2,3,25,26,4,5,27,8,9,10,6,7,11,28,12,32,33,21,16,17,13,14,15,18,29,34,22,19,20,23,24,35,48,38,37,36,41,42,39,40,45,43,46,44,47/E:(4,5)(8,9)(11,12)(14,15)(33,34)(44,46)(45,47)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s12;s8d9;s10d12;s11d15;;s15;;;;;;s25;s25;s26;s19s27;s21;;s17;s16;s22s32;s18s23s24;s19s28s33;s22s29;s21s34;d19;d20;d21;d22;d23;d24;s23;s24;s20s31;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s37;s38;s45;s46;/rC:-.4018,9.2215,0;.4598,8.7139,0;-1.275,8.7342,0;.4481,7.7088,0;-1.2868,7.7291,0;.4246,5.7037,0;-1.3103,5.724,0;.4128,4.6986,0;-1.3221,4.7189,0;-.5216,-3.1712,0;.2579,-3.8059,0;-1.6171,-4.5166,0;-.4253,7.2113,0;-.437,6.2113,0;-.8376,-5.1513,0;-.4606,4.2011,0;-1.4551,-3.5297,0;.1038,-4.7991,0;-1.3907,1.7794,0;-.9996,-6.1381,0;-4.6247,-2.8833,0;-2.3746,-1.4915,0;2.0923,-5.1287,0;2.2363,-6.5355,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-5.2561,-3.6587,0;-.3881,-7.7585,0;-2.2306,-2.8983,0;-.4723,3.2011,0;-3.006,-2.2669,0;1.4608,-5.9041,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.6374,-3.0424,0;-2.1649,2.4123,0;-1.9352,-6.4912,0;-4.9806,-1.9487,0;-1.3874,-1.6506,0;1.7364,-4.1941,0;3.1708,-6.1797,0;3.0795,-5.2878,0;2.0772,-7.5228,0;-.2261,-6.7718,0;.8294,-6.6796,0;-.3959,9.7215,0;.8954,8.9594,0;-1.7047,8.9899,0;.8789,7.455,0;-1.7234,7.4855,0;.8601,5.9492,0;-1.74,5.9797,0;.8436,4.4448,0;-1.7587,4.4753,0;-.4428,-2.6774,0;.7246,-3.6266,0;-2.0846,-4.6938,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-4.8684,-3.9744,0;-5.5718,-4.0464,0;-5.6438,-3.343,0;.1053,-7.8396,0;-.8815,-7.6775,0;-.4691,-8.2519,0;-2.5463,-3.2861,0;-1.9149,-2.5106,0;.0277,3.1953,0;-.9723,3.207,0;-3.3938,-1.9512,0;-3.2241,-.4774,0;-3.4595,-3.5096,0;3.3952,-4.9,0;2.4649,-7.8385,0;

Duplicates DB02432

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02432.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02432.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02432.sdf

Formula	C₃₅H₃₆FN₃O₉
MW	661.68
InChIKey	RLLAUERCSKPFGD-PKWGZKPANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.07
logP	3.9386
PSA	179.41
MR	174.446
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.41403
PM7_Total_Energy_ev	-8467.75949
PM7_Electronic_Energy_ev	-92162.99201
PM7_Dipole_Debye	4.24225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	593.8
PM7_COSMO_Volue_cubic_ang	778.44
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	3.0207322000492733
OPENEYE_Name	2-[4-[(2~{S})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-methoxycarbonyl-phenyl]-2-fluoro-propanedioic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(c(c4)C(=O)OC)C(C(=O)O)(C(=O)O)F)NC(=O)C
Canonical_SMILES	COC(=O)c1cc(ccc1C(C(=O)O)(C(=O)O)F)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C
InChI	1/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/f/h37-38,44,46H
InChI_3D	1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m0/s1
AuxInfo	1/1/N:30,31,1,2,3,25,26,4,5,27,8,9,10,6,7,11,28,12,32,33,21,16,17,13,14,15,18,29,34,22,19,20,23,24,35,48,38,37,36,41,42,39,40,43,45,44,46,47/E:(4,5)(8,9)(11,12)(14,15)(33,34)(44,45,46,47)/gE:(3,4)/F:30,31,1,2,3,25,26,4,5,27,8,9,10,6,7,11,28,12,32,33,21,16,17,13,14,15,18,29,34,22,19,20,23,24,35,48,38,37,36,41,42,39,40,45,43,46,44,47/E:(4,5)(8,9)(11,12)(14,15)(33,34)(44,46)(45,47)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s12;s8d9;s10d12;s11d15;;s15;;;;;;s25;s25;s26;s19s27;s21;;s17;s16;s22s32;s18s23s24;s19s28s33;s22s29;s21s34;d19;d20;d21;d22;d23;d24;s23;s24;s20s31;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s37;s38;s45;s46;/rC:-.4018,9.2215,0;.4598,8.7139,0;-1.275,8.7342,0;.4481,7.7088,0;-1.2868,7.7291,0;.4246,5.7037,0;-1.3103,5.724,0;.4128,4.6986,0;-1.3221,4.7189,0;-.5216,-3.1712,0;.2579,-3.8059,0;-1.6171,-4.5166,0;-.4253,7.2113,0;-.437,6.2113,0;-.8376,-5.1513,0;-.4606,4.2011,0;-1.4551,-3.5297,0;.1038,-4.7991,0;-1.3907,1.7794,0;-.9996,-6.1381,0;-4.6247,-2.8833,0;-2.3746,-1.4915,0;2.0923,-5.1287,0;2.2363,-6.5355,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-5.2561,-3.6587,0;-.3881,-7.7585,0;-2.2306,-2.8983,0;-.4723,3.2011,0;-3.006,-2.2669,0;1.4608,-5.9041,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.6374,-3.0424,0;-2.1649,2.4123,0;-1.9352,-6.4912,0;-4.9806,-1.9487,0;-1.3874,-1.6506,0;1.7364,-4.1941,0;3.1708,-6.1797,0;3.0795,-5.2878,0;2.0772,-7.5228,0;-.2261,-6.7718,0;.8294,-6.6796,0;-.3959,9.7215,0;.8954,8.9594,0;-1.7047,8.9899,0;.8789,7.455,0;-1.7234,7.4855,0;.8601,5.9492,0;-1.74,5.9797,0;.8436,4.4448,0;-1.7587,4.4753,0;-.4428,-2.6774,0;.7246,-3.6266,0;-2.0846,-4.6938,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-4.8684,-3.9744,0;-5.5718,-4.0464,0;-5.6438,-3.343,0;.1053,-7.8396,0;-.8815,-7.6775,0;-.4691,-8.2519,0;-2.5463,-3.2861,0;-1.9149,-2.5106,0;.0277,3.1953,0;-.9723,3.207,0;-3.3938,-1.9512,0;-3.2241,-.4774,0;-3.4595,-3.5096,0;3.3952,-4.9,0;2.4649,-7.8385,0;
Duplicates	DB02432
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02432.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02432.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02432.sdf