CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109504_s0_p0 (10208)

Formula C₂₈H₄₆N₆O₅

MW 546.71

InChIKey OUFUAGQUIQUBPV-OAHLDZBJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.05

logP 3.2402

PSA 151.34

MR 164.557

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.10893

PM7_Total_Energy_ev -6654.57294

PM7_Electronic_Energy_ev -65037.17849

PM7_Dipole_Debye 3.51585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 579.78

PM7_COSMO_Volue_cubic_ang 684.48

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 2.6485526148328127

OPENEYE_Name (2~{S},3~{R})-3-[[(3~{S})-1-carbamimidoyl-3-piperidyl]methyl]-1-[4-(6-cyclohexylhexanoyl)piperazine-1-carbonyl]-4-oxo-azetidine-2-carboxylic acid

SMILES C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)CCCCCC3CCCCC3)C(=O)O)CC4CCCN(C4)C(=N)N

Canonical_SMILES O=C(N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)C[C@@H]1CCCN(C1)C(=N)N)CCCCCC1CCCCC1

InChI 1/C28H46N6O5/c29-27(30)33-13-7-11-21(19-33)18-22-24(26(37)38)34(25(22)36)28(39)32-16-14-31(15-17-32)23(35)12-6-2-5-10-20-8-3-1-4-9-20/h20-22,24H,1-19H2,(H3,29,30)(H,37,38)/f/h29,37H,30H2

InChI_3D 1S/C28H46N6O5/c29-27(30)33-13-7-11-21(19-33)18-22-24(26(37)38)34(25(22)36)28(39)32-16-14-31(15-17-32)23(35)12-6-2-5-10-20-8-3-1-4-9-20/h20-22,24H,1-19H2,(H3,29,30)(H,37,38)/t21-,22+,24-/m0/s1

AuxInfo 1/1/N:6,28,7,8,27,26,9,10,11,25,12,23,13,14,15,16,17,24,18,21,22,19,3,20,1,2,4,5,29,34,31,33,32,30,37,35,36,39,38/E:(3,4)(8,9)(14,15)(16,17)(29,30)(37,38)/F:6,28,7,8,27,26,9,10,11,25,12,23,13,14,15,16,17,24,18,21,22,19,3,20,1,2,4,5,29,34,31,33,32,30,37,35,39,36,38/E:(3,4)(8,9)(14,15)(16,17)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s7;s8;s9;s9;;;s14;s15;;s1;s2s19;s10s11;s12s18;s3;s19s22;s21;s23;s25;s26s27;w4;s1s5s20;s3s14s15;s4s13s18;s5s16s17;s4;d1;d2;d3;d5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;s34;s39;/rC:2.7433,-1.7483,0;1.2029,-3.3689,0;7.2784,-.8191,0;0,3.7604,0;3.989,-3.1129,0;14.233,-5.509,0;13.2368,-5.4208,0;14.8121,-4.6937,0;-.8675,.4975,0;12.8156,-4.5082,0;14.3909,-3.7811,0;;-.8675,1.5027,0;6.5461,-2.3872,0;5.5538,-.9643,0;5.7217,-2.9622,0;4.7294,-1.5392,0;.8675,1.5027,0;1.8031,-2.0885,0;2.1432,-3.0287,0;13.3904,-3.6836,0;.8675,.4975,0;8.1839,-1.2435,0;1.4629,-1.1481,0;11.8058,-2.941,0;9.0894,-1.6679,0;10.9003,-2.5166,0;9.9949,-2.0923,0;.866,4.2604,0;3.0835,-2.6886,0;6.4581,-1.3911,0;0,2.0104,0;4.8092,-2.5409,0;-.866,4.2604,0;3.1677,-.8428,0;1.0273,-4.3534,0;7.1932,.1772,0;4.0742,-4.1093,0;.4381,-2.7247,0;14.6851,-5.7225,0;14.1021,-5.9916,0;13.2794,-5.919,0;12.7535,-5.5488,0;15.2231,-4.4089,0;15.1636,-5.0493,0;-1.0376,.0273,0;-1.36,.5838,0;12.4054,-4.7942,0;12.462,-4.1546,0;14.3512,-3.2826,0;14.8746,-3.6545,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;7.0291,-2.2579,0;6.757,-2.8406,0;5.2013,-.6097,0;5.8422,-.5558,0;6.0752,-3.3157,0;5.4357,-3.3723,0;4.2457,-1.6658,0;4.5198,-1.0852,0;1.0404,1.9719,0;1.3597,1.4149,0;1.3329,-2.2586,0;2.3133,-3.4989,0;13.5227,-3.2014,0;1.36,.5838,0;8.3961,-.7908,0;7.9717,-1.6963,0;.9927,-1.3182,0;1.933,-.978,0;11.5937,-3.3937,0;12.018,-2.4882,0;9.3016,-1.2151,0;8.8772,-2.1206,0;10.6882,-2.9694,0;11.1125,-2.0639,0;10.207,-1.6395,0;9.7827,-2.545,0;.866,4.7604,0;-1.299,4.0104,0;-.866,4.7604,0;-.0321,-2.8948,0;

Duplicates CHEMBL109504_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109504_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109504_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109504_s0_p0.sdf

Formula	C₂₈H₄₆N₆O₅
MW	546.71
InChIKey	OUFUAGQUIQUBPV-OAHLDZBJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.05
logP	3.2402
PSA	151.34
MR	164.557
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.10893
PM7_Total_Energy_ev	-6654.57294
PM7_Electronic_Energy_ev	-65037.17849
PM7_Dipole_Debye	3.51585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	579.78
PM7_COSMO_Volue_cubic_ang	684.48
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	2.6485526148328127
OPENEYE_Name	(2~{S},3~{R})-3-[[(3~{S})-1-carbamimidoyl-3-piperidyl]methyl]-1-[4-(6-cyclohexylhexanoyl)piperazine-1-carbonyl]-4-oxo-azetidine-2-carboxylic acid
SMILES	C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)CCCCCC3CCCCC3)C(=O)O)CC4CCCN(C4)C(=N)N
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)C[C@@H]1CCCN(C1)C(=N)N)CCCCCC1CCCCC1
InChI	1/C28H46N6O5/c29-27(30)33-13-7-11-21(19-33)18-22-24(26(37)38)34(25(22)36)28(39)32-16-14-31(15-17-32)23(35)12-6-2-5-10-20-8-3-1-4-9-20/h20-22,24H,1-19H2,(H3,29,30)(H,37,38)/f/h29,37H,30H2
InChI_3D	1S/C28H46N6O5/c29-27(30)33-13-7-11-21(19-33)18-22-24(26(37)38)34(25(22)36)28(39)32-16-14-31(15-17-32)23(35)12-6-2-5-10-20-8-3-1-4-9-20/h20-22,24H,1-19H2,(H3,29,30)(H,37,38)/t21-,22+,24-/m0/s1
AuxInfo	1/1/N:6,28,7,8,27,26,9,10,11,25,12,23,13,14,15,16,17,24,18,21,22,19,3,20,1,2,4,5,29,34,31,33,32,30,37,35,36,39,38/E:(3,4)(8,9)(14,15)(16,17)(29,30)(37,38)/F:6,28,7,8,27,26,9,10,11,25,12,23,13,14,15,16,17,24,18,21,22,19,3,20,1,2,4,5,29,34,31,33,32,30,37,35,39,36,38/E:(3,4)(8,9)(14,15)(16,17)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s7;s8;s9;s9;;;s14;s15;;s1;s2s19;s10s11;s12s18;s3;s19s22;s21;s23;s25;s26s27;w4;s1s5s20;s3s14s15;s4s13s18;s5s16s17;s4;d1;d2;d3;d5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;s34;s39;/rC:2.7433,-1.7483,0;1.2029,-3.3689,0;7.2784,-.8191,0;0,3.7604,0;3.989,-3.1129,0;14.233,-5.509,0;13.2368,-5.4208,0;14.8121,-4.6937,0;-.8675,.4975,0;12.8156,-4.5082,0;14.3909,-3.7811,0;;-.8675,1.5027,0;6.5461,-2.3872,0;5.5538,-.9643,0;5.7217,-2.9622,0;4.7294,-1.5392,0;.8675,1.5027,0;1.8031,-2.0885,0;2.1432,-3.0287,0;13.3904,-3.6836,0;.8675,.4975,0;8.1839,-1.2435,0;1.4629,-1.1481,0;11.8058,-2.941,0;9.0894,-1.6679,0;10.9003,-2.5166,0;9.9949,-2.0923,0;.866,4.2604,0;3.0835,-2.6886,0;6.4581,-1.3911,0;0,2.0104,0;4.8092,-2.5409,0;-.866,4.2604,0;3.1677,-.8428,0;1.0273,-4.3534,0;7.1932,.1772,0;4.0742,-4.1093,0;.4381,-2.7247,0;14.6851,-5.7225,0;14.1021,-5.9916,0;13.2794,-5.919,0;12.7535,-5.5488,0;15.2231,-4.4089,0;15.1636,-5.0493,0;-1.0376,.0273,0;-1.36,.5838,0;12.4054,-4.7942,0;12.462,-4.1546,0;14.3512,-3.2826,0;14.8746,-3.6545,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;7.0291,-2.2579,0;6.757,-2.8406,0;5.2013,-.6097,0;5.8422,-.5558,0;6.0752,-3.3157,0;5.4357,-3.3723,0;4.2457,-1.6658,0;4.5198,-1.0852,0;1.0404,1.9719,0;1.3597,1.4149,0;1.3329,-2.2586,0;2.3133,-3.4989,0;13.5227,-3.2014,0;1.36,.5838,0;8.3961,-.7908,0;7.9717,-1.6963,0;.9927,-1.3182,0;1.933,-.978,0;11.5937,-3.3937,0;12.018,-2.4882,0;9.3016,-1.2151,0;8.8772,-2.1206,0;10.6882,-2.9694,0;11.1125,-2.0639,0;10.207,-1.6395,0;9.7827,-2.545,0;.866,4.7604,0;-1.299,4.0104,0;-.866,4.7604,0;-.0321,-2.8948,0;
Duplicates	CHEMBL109504_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109504_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109504_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109504_s0_p0.sdf