CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101236_s0_p7 (1311)

Formula C₂₇H₄₈N₄O₂

MW 460.7

InChIKey UWJXWBHXTPJNMN-XITQAZRFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 2.725

PSA 104.69

MR 139.462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.95408

PM7_Total_Energy_ev -5287.33659

PM7_Electronic_Energy_ev -56340.49065

PM7_Dipole_Debye 22.02445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.401

PM7_LUMO_Energy_ev -5.426

PM7_COSMO_Area_square_ang 493.35

PM7_COSMO_Volue_cubic_ang 638.66

PM7_Electron_Affinity_ev 5.426

PM7_Ionization_Energy_ev 13.401

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -9.4135

PM7_Electronigativity_ev 9.4135

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 11.111471128526645

OPENEYE_Name [(1~{R},2~{R})-1-[[(1~{S})-2-[6-azaniumylhexyl(cyclohexyl)amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N(C2CCCCC2)CCCCCC[NH3+])NC(=O)C(C(C)CC)[NH3+]

Canonical_SMILES CC[C@H]([C@H](C(=O)N[C@H](C(=O)N(C1CCCCC1)CCCCCC[NH3+])Cc1ccccc1)[NH3+])C

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)/p+2/fC27H48N4O2/h28-30H/q+2

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)/p+2/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:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8944,0;0,5.7604,0;-4.3607,5.7384,0;-3.7186,6.5051,0;-4.0233,4.797,0;-2.7291,6.3286,0;-3.0337,4.6205,0;-2.3816,5.3854,0;2.5,6.8944,0;3.5,4.8944,0;0,3.7604,0;2.5,5.8944,0;-.866,10.2604,0;-.866,9.2604,0;-1.866,10.2604,0;-.866,8.2604,0;-2.866,10.2604,0;-.866,7.2604,0;2.5,3.8944,0;0,4.7604,0;2.5,4.8944,0;-3.866,10.2604,0;2.5,2.8944,0;1,4.7604,0;-.866,6.2604,0;1,3.0283,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7945,5.4897,0;-4.6817,6.1217,0;-4.1517,6.7551,0;-3.5472,6.9747,0;-4.0248,4.297,0;-4.516,4.7121,0;-2.7291,6.8286,0;-2.2368,6.4164,0;-2.6022,4.368,0;-3.2066,4.1514,0;-2.0617,5.0011,0;3,6.8944,0;2,6.8944,0;2.5,7.3944,0;3.5,4.3944,0;3.5,5.3944,0;4,4.8944,0;-.5,3.7604,0;.5,3.7604,0;2,5.8944,0;3,5.8944,0;-.866,10.7604,0;-.366,10.2604,0;-.366,9.2604,0;-1.366,9.2604,0;-1.866,9.7604,0;-1.866,10.7604,0;-.366,8.2604,0;-1.366,8.2604,0;-2.866,9.7604,0;-2.866,10.7604,0;-.366,7.2604,0;-1.366,7.2604,0;3,3.8944,0;-.5,4.7604,0;2,4.8944,0;-3.866,9.7604,0;-3.866,10.7604,0;2,2.8944,0;3,2.8944,0;1.25,5.1934,0;-4.366,10.2604,0;2.5,2.3944,0;

Duplicates CHEMBL101236_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101236_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101236_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101236_s0_p7.sdf

Formula	C₂₇H₄₈N₄O₂
MW	460.7
InChIKey	UWJXWBHXTPJNMN-XITQAZRFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	2.725
PSA	104.69
MR	139.462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.95408
PM7_Total_Energy_ev	-5287.33659
PM7_Electronic_Energy_ev	-56340.49065
PM7_Dipole_Debye	22.02445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.401
PM7_LUMO_Energy_ev	-5.426
PM7_COSMO_Area_square_ang	493.35
PM7_COSMO_Volue_cubic_ang	638.66
PM7_Electron_Affinity_ev	5.426
PM7_Ionization_Energy_ev	13.401
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-9.4135
PM7_Electronigativity_ev	9.4135
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	11.111471128526645
OPENEYE_Name	[(1~{R},2~{R})-1-[[(1~{S})-2-[6-azaniumylhexyl(cyclohexyl)amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N(C2CCCCC2)CCCCCC[NH3+])NC(=O)C(C(C)CC)[NH3+]
Canonical_SMILES	CC[C@H]([C@H](C(=O)N[C@H](C(=O)N(C1CCCCC1)CCCCCC[NH3+])Cc1ccccc1)[NH3+])C
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)/p+2/fC27H48N4O2/h28-30H/q+2
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)/p+2/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:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8944,0;0,5.7604,0;-4.3607,5.7384,0;-3.7186,6.5051,0;-4.0233,4.797,0;-2.7291,6.3286,0;-3.0337,4.6205,0;-2.3816,5.3854,0;2.5,6.8944,0;3.5,4.8944,0;0,3.7604,0;2.5,5.8944,0;-.866,10.2604,0;-.866,9.2604,0;-1.866,10.2604,0;-.866,8.2604,0;-2.866,10.2604,0;-.866,7.2604,0;2.5,3.8944,0;0,4.7604,0;2.5,4.8944,0;-3.866,10.2604,0;2.5,2.8944,0;1,4.7604,0;-.866,6.2604,0;1,3.0283,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7945,5.4897,0;-4.6817,6.1217,0;-4.1517,6.7551,0;-3.5472,6.9747,0;-4.0248,4.297,0;-4.516,4.7121,0;-2.7291,6.8286,0;-2.2368,6.4164,0;-2.6022,4.368,0;-3.2066,4.1514,0;-2.0617,5.0011,0;3,6.8944,0;2,6.8944,0;2.5,7.3944,0;3.5,4.3944,0;3.5,5.3944,0;4,4.8944,0;-.5,3.7604,0;.5,3.7604,0;2,5.8944,0;3,5.8944,0;-.866,10.7604,0;-.366,10.2604,0;-.366,9.2604,0;-1.366,9.2604,0;-1.866,9.7604,0;-1.866,10.7604,0;-.366,8.2604,0;-1.366,8.2604,0;-2.866,9.7604,0;-2.866,10.7604,0;-.366,7.2604,0;-1.366,7.2604,0;3,3.8944,0;-.5,4.7604,0;2,4.8944,0;-3.866,9.7604,0;-3.866,10.7604,0;2,2.8944,0;3,2.8944,0;1.25,5.1934,0;-4.366,10.2604,0;2.5,2.3944,0;
Duplicates	CHEMBL101236_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101236_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101236_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101236_s0_p7.sdf