CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101236_s0_p0 (1310)

Formula C₂₇H₄₆N₄O₂

MW 458.69

InChIKey UWJXWBHXTPJNMN-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 5.5592

PSA 101.45

MR 136.947

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.81185

PM7_Total_Energy_ev -5274.65011

PM7_Electronic_Energy_ev -56164.40414

PM7_Dipole_Debye 1.57506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev 0.109

PM7_COSMO_Area_square_ang 485.69

PM7_COSMO_Volue_cubic_ang 628.93

PM7_Electron_Affinity_ev -0.109

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 9.431

PM7_Global_Hardness_ev 4.7155

PM7_Global_Softness_ev 0.2120665889089174

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -1.178875

PM7_Electrophilicity_ev 2.2500097815714133

OPENEYE_Name (2~{R},3~{R})-2-amino-~{N}-[(1~{S})-2-[6-aminohexyl(cyclohexyl)amino]-1-benzyl-2-oxo-ethyl]-3-methyl-pentanamide

SMILES c1ccc(cc1)CC(C(=O)N(C2CCCCC2)CCCCCCN)NC(=O)C(C(C)CC)N

Canonical_SMILES NCCCCCCN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([C@@H](CC)C)N)C1CCCCC1

InChI 1/C27H46N4O2/c1-3-21(2)25(29)26(32)30-24(20-22-14-8-6-9-15-22)27(33)31(19-13-5-4-12-18-28)23-16-10-7-11-17-23/h6,8-9,14-15,21,23-25H,3-5,7,10-13,16-20,28-29H2,1-2H3,(H,30,32)/f/h30H

InChI_3D 1S/C27H46N4O2/c1-3-21(2)25(29)26(32)30-24(20-22-14-8-6-9-15-22)27(33)31(19-13-5-4-12-18-28)23-16-10-7-11-17-23/h6,8-9,14-15,21,23-25H,3-5,7,10-13,16-20,28-29H2,1-2H3,(H,30,32)/t21-,24+,25-/m1/s1

AuxInfo 1/1/N:15,16,18,19,20,1,9,2,3,10,11,21,22,4,5,12,13,23,24,17,27,6,14,26,25,7,8,28,29,30,31,32,33/E:(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;s12s13;;;s6;s15;;s19;s19;s20;s21;s22;s7;s8s17;s16s18s25;s23;s25;s7s26;s8s14s24;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;0,5.0104,0;4.3607,4.9884,0;3.7186,5.7551,0;4.0233,4.047,0;2.7291,5.5786,0;3.0337,3.8705,0;2.3816,4.6354,0;-5.5,4.8764,0;-3.5,5.8764,0;0,3.0104,0;-4.5,4.8764,0;.866,9.5104,0;.866,8.5104,0;.866,10.5104,0;.866,7.5104,0;.866,11.5104,0;.866,6.5104,0;-2.5,4.8764,0;0,4.0104,0;-3.5,4.8764,0;.866,12.5104,0;-2.5,3.8764,0;-1,4.0104,0;.866,5.5104,0;-1,5.7425,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7945,4.7397,0;4.6817,5.3717,0;4.1516,6.0051,0;3.5472,6.2247,0;4.0248,3.547,0;4.516,3.9621,0;2.7291,6.0786,0;2.2368,5.6664,0;2.6022,3.618,0;3.2066,3.4014,0;2.0617,4.2511,0;-5.5,5.3764,0;-5.5,4.3764,0;-6,4.8764,0;-3,5.8764,0;-4,5.8764,0;-3.5,6.3764,0;.5,3.0104,0;-.5,3.0104,0;-4.5,4.3764,0;-4.5,5.3764,0;1.366,9.5104,0;.366,9.5104,0;.366,8.5104,0;1.366,8.5104,0;1.366,10.5104,0;.366,10.5104,0;.366,7.5104,0;1.366,7.5104,0;1.366,11.5104,0;.366,11.5104,0;.366,6.5104,0;1.366,6.5104,0;-2.5,5.3764,0;.5,4.0104,0;-3.5,4.3764,0;1.299,12.7604,0;.433,12.7604,0;-2.067,3.6264,0;-2.933,3.6264,0;-1.25,3.5774,0;

Duplicates CHEMBL101236_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101236_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101236_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101236_s0_p0.sdf

Formula	C₂₇H₄₆N₄O₂
MW	458.69
InChIKey	UWJXWBHXTPJNMN-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	5.5592
PSA	101.45
MR	136.947
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.81185
PM7_Total_Energy_ev	-5274.65011
PM7_Electronic_Energy_ev	-56164.40414
PM7_Dipole_Debye	1.57506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	0.109
PM7_COSMO_Area_square_ang	485.69
PM7_COSMO_Volue_cubic_ang	628.93
PM7_Electron_Affinity_ev	-0.109
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	9.431
PM7_Global_Hardness_ev	4.7155
PM7_Global_Softness_ev	0.2120665889089174
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-1.178875
PM7_Electrophilicity_ev	2.2500097815714133
OPENEYE_Name	(2~{R},3~{R})-2-amino-~{N}-[(1~{S})-2-[6-aminohexyl(cyclohexyl)amino]-1-benzyl-2-oxo-ethyl]-3-methyl-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)N(C2CCCCC2)CCCCCCN)NC(=O)C(C(C)CC)N
Canonical_SMILES	NCCCCCCN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([C@@H](CC)C)N)C1CCCCC1
InChI	1/C27H46N4O2/c1-3-21(2)25(29)26(32)30-24(20-22-14-8-6-9-15-22)27(33)31(19-13-5-4-12-18-28)23-16-10-7-11-17-23/h6,8-9,14-15,21,23-25H,3-5,7,10-13,16-20,28-29H2,1-2H3,(H,30,32)/f/h30H
InChI_3D	1S/C27H46N4O2/c1-3-21(2)25(29)26(32)30-24(20-22-14-8-6-9-15-22)27(33)31(19-13-5-4-12-18-28)23-16-10-7-11-17-23/h6,8-9,14-15,21,23-25H,3-5,7,10-13,16-20,28-29H2,1-2H3,(H,30,32)/t21-,24+,25-/m1/s1
AuxInfo	1/1/N:15,16,18,19,20,1,9,2,3,10,11,21,22,4,5,12,13,23,24,17,27,6,14,26,25,7,8,28,29,30,31,32,33/E:(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;s12s13;;;s6;s15;;s19;s19;s20;s21;s22;s7;s8s17;s16s18s25;s23;s25;s7s26;s8s14s24;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;0,5.0104,0;4.3607,4.9884,0;3.7186,5.7551,0;4.0233,4.047,0;2.7291,5.5786,0;3.0337,3.8705,0;2.3816,4.6354,0;-5.5,4.8764,0;-3.5,5.8764,0;0,3.0104,0;-4.5,4.8764,0;.866,9.5104,0;.866,8.5104,0;.866,10.5104,0;.866,7.5104,0;.866,11.5104,0;.866,6.5104,0;-2.5,4.8764,0;0,4.0104,0;-3.5,4.8764,0;.866,12.5104,0;-2.5,3.8764,0;-1,4.0104,0;.866,5.5104,0;-1,5.7425,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7945,4.7397,0;4.6817,5.3717,0;4.1516,6.0051,0;3.5472,6.2247,0;4.0248,3.547,0;4.516,3.9621,0;2.7291,6.0786,0;2.2368,5.6664,0;2.6022,3.618,0;3.2066,3.4014,0;2.0617,4.2511,0;-5.5,5.3764,0;-5.5,4.3764,0;-6,4.8764,0;-3,5.8764,0;-4,5.8764,0;-3.5,6.3764,0;.5,3.0104,0;-.5,3.0104,0;-4.5,4.3764,0;-4.5,5.3764,0;1.366,9.5104,0;.366,9.5104,0;.366,8.5104,0;1.366,8.5104,0;1.366,10.5104,0;.366,10.5104,0;.366,7.5104,0;1.366,7.5104,0;1.366,11.5104,0;.366,11.5104,0;.366,6.5104,0;1.366,6.5104,0;-2.5,5.3764,0;.5,4.0104,0;-3.5,4.3764,0;1.299,12.7604,0;.433,12.7604,0;-2.067,3.6264,0;-2.933,3.6264,0;-1.25,3.5774,0;
Duplicates	CHEMBL101236_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101236_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101236_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101236_s0_p0.sdf