CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108771_p7 (9396)

Formula C₂₆H₄₀ClN₄O₃

MW 492.08

InChIKey OQSSNFYWAFZEHG-ATFLWWIENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 2.6567

PSA 86.33

MR 140.691

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.23598

PM7_Total_Energy_ev -5626.96909

PM7_Electronic_Energy_ev -57663.12645

PM7_Dipole_Debye 6.05017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.855

PM7_LUMO_Energy_ev -3.33

PM7_COSMO_Area_square_ang 485

PM7_COSMO_Volue_cubic_ang 629.81

PM7_Electron_Affinity_ev 3.33

PM7_Ionization_Energy_ev 11.855

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -7.5925

PM7_Electronigativity_ev 7.5925

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 6.76200073313783

OPENEYE_Name [(1~{R})-2-[(2~{S})-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]-[2-(diethylamino)-2-oxo-ethyl]ammonium

SMILES c1ccc(c(c1)CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)[NH2+]CC(=O)N(CC)CC)Cl

Canonical_SMILES CCN(C(=O)C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1Cl)C1CCCCC1)CC

InChI 1/C26H39ClN4O3/c1-3-30(4-2)23(32)18-28-24(19-11-6-5-7-12-19)26(34)31-16-10-15-22(31)25(33)29-17-20-13-8-9-14-21(20)27/h8-9,13-14,19,22,24,28H,3-7,10-12,15-18H2,1-2H3,(H,29,33)/p+1/fC26H40ClN4O3/h28-29H/q+1

InChI_3D 1S/C26H39ClN4O3/c1-3-30(4-2)23(32)18-28-24(19-11-6-5-7-12-19)26(34)31-16-10-15-22(31)25(33)29-17-20-13-8-9-14-21(20)27/h8-9,13-14,19,22,24,28H,3-7,10-12,15-18H2,1-2H3,(H,29,33)/p+1/t22-,24+/m0/s1

AuxInfo 1/1/N:20,21,24,25,10,11,12,1,2,13,15,16,3,4,14,17,22,23,19,5,6,18,9,26,7,8,34,29,28,30,27,33,31,32/E:(1,2)(3,4)(6,7)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s13;s11;s12;s13;s7s14;s15s16;;;s5;s9;s20;s21;s8s19;s8s17s18;s7s22;s23s26;s9s24s25;d7;d8;d9;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s29;/rC:6.5597,-1.4016,0;7.3732,-.82,0;5.6469,-.9932,0;7.2728,.1802,0;5.5465,.007,0;6.3589,.5988,0;2.9108,.2372,0;.4993,2.5426,0;1.1285,5.6416,0;-3.863,3.5579,0;-3.2198,2.7922,0;-3.527,4.4998,0;;1.0015,0,0;-2.2304,2.9703,0;-2.5377,4.6778,0;-.3065,.9518,0;1.3133,.9518,0;-1.8844,3.914,0;3.1312,3.9126,0;3.1259,7.3767,0;4.6336,.4153,0;.6298,4.7749,0;2.6298,4.7779,0;2.6272,6.51,0;-.3675,3.0413,0;.5008,1.5426,0;3.7208,.8236,0;.1312,3.9081,0;2.1285,5.6432,0;3.0136,-.7575,0;1.3645,3.0439,0;.6272,6.5069,0;6.2591,1.5938,0;6.6096,-1.8991,0;7.8287,-1.0261,0;5.2414,-1.2858,0;7.6795,.471,0;-4.2971,3.806,0;-4.1834,3.1741,0;-3.6524,2.5416,0;-3.0476,2.3228,0;-3.5292,4.9998,0;-4.0199,4.584,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.2297,2.4703,0;-1.7381,2.8832,0;-2.1066,4.931,0;-2.7113,5.1467,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.5651,4.2987,0;2.6985,3.662,0;3.3818,3.48,0;3.5638,4.1633,0;3.5593,7.1274,0;2.6925,7.6261,0;3.3752,7.8101,0;4.4295,-.0411,0;4.8378,.8717,0;.1964,5.0242,0;1.0632,4.5255,0;3.0625,5.0286,0;2.1972,4.5272,0;3.0606,6.2606,0;2.1938,6.7593,0;-.6169,2.6079,0;3.6694,1.321,0;-.3022,4.1574,0;.5646,3.6587,0;

Duplicates CHEMBL108771_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108771_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108771_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108771_p7.sdf

Formula	C₂₆H₄₀ClN₄O₃
MW	492.08
InChIKey	OQSSNFYWAFZEHG-ATFLWWIENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	2.6567
PSA	86.33
MR	140.691
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.23598
PM7_Total_Energy_ev	-5626.96909
PM7_Electronic_Energy_ev	-57663.12645
PM7_Dipole_Debye	6.05017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.855
PM7_LUMO_Energy_ev	-3.33
PM7_COSMO_Area_square_ang	485
PM7_COSMO_Volue_cubic_ang	629.81
PM7_Electron_Affinity_ev	3.33
PM7_Ionization_Energy_ev	11.855
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-7.5925
PM7_Electronigativity_ev	7.5925
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	6.76200073313783
OPENEYE_Name	[(1~{R})-2-[(2~{S})-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]-[2-(diethylamino)-2-oxo-ethyl]ammonium
SMILES	c1ccc(c(c1)CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)[NH2+]CC(=O)N(CC)CC)Cl
Canonical_SMILES	CCN(C(=O)C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1Cl)C1CCCCC1)CC
InChI	1/C26H39ClN4O3/c1-3-30(4-2)23(32)18-28-24(19-11-6-5-7-12-19)26(34)31-16-10-15-22(31)25(33)29-17-20-13-8-9-14-21(20)27/h8-9,13-14,19,22,24,28H,3-7,10-12,15-18H2,1-2H3,(H,29,33)/p+1/fC26H40ClN4O3/h28-29H/q+1
InChI_3D	1S/C26H39ClN4O3/c1-3-30(4-2)23(32)18-28-24(19-11-6-5-7-12-19)26(34)31-16-10-15-22(31)25(33)29-17-20-13-8-9-14-21(20)27/h8-9,13-14,19,22,24,28H,3-7,10-12,15-18H2,1-2H3,(H,29,33)/p+1/t22-,24+/m0/s1
AuxInfo	1/1/N:20,21,24,25,10,11,12,1,2,13,15,16,3,4,14,17,22,23,19,5,6,18,9,26,7,8,34,29,28,30,27,33,31,32/E:(1,2)(3,4)(6,7)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s13;s11;s12;s13;s7s14;s15s16;;;s5;s9;s20;s21;s8s19;s8s17s18;s7s22;s23s26;s9s24s25;d7;d8;d9;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s29;/rC:6.5597,-1.4016,0;7.3732,-.82,0;5.6469,-.9932,0;7.2728,.1802,0;5.5465,.007,0;6.3589,.5988,0;2.9108,.2372,0;.4993,2.5426,0;1.1285,5.6416,0;-3.863,3.5579,0;-3.2198,2.7922,0;-3.527,4.4998,0;;1.0015,0,0;-2.2304,2.9703,0;-2.5377,4.6778,0;-.3065,.9518,0;1.3133,.9518,0;-1.8844,3.914,0;3.1312,3.9126,0;3.1259,7.3767,0;4.6336,.4153,0;.6298,4.7749,0;2.6298,4.7779,0;2.6272,6.51,0;-.3675,3.0413,0;.5008,1.5426,0;3.7208,.8236,0;.1312,3.9081,0;2.1285,5.6432,0;3.0136,-.7575,0;1.3645,3.0439,0;.6272,6.5069,0;6.2591,1.5938,0;6.6096,-1.8991,0;7.8287,-1.0261,0;5.2414,-1.2858,0;7.6795,.471,0;-4.2971,3.806,0;-4.1834,3.1741,0;-3.6524,2.5416,0;-3.0476,2.3228,0;-3.5292,4.9998,0;-4.0199,4.584,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.2297,2.4703,0;-1.7381,2.8832,0;-2.1066,4.931,0;-2.7113,5.1467,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.5651,4.2987,0;2.6985,3.662,0;3.3818,3.48,0;3.5638,4.1633,0;3.5593,7.1274,0;2.6925,7.6261,0;3.3752,7.8101,0;4.4295,-.0411,0;4.8378,.8717,0;.1964,5.0242,0;1.0632,4.5255,0;3.0625,5.0286,0;2.1972,4.5272,0;3.0606,6.2606,0;2.1938,6.7593,0;-.6169,2.6079,0;3.6694,1.321,0;-.3022,4.1574,0;.5646,3.6587,0;
Duplicates	CHEMBL108771_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108771_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108771_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108771_p7.sdf