CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107751_p7 (8293)

Formula C₂₈H₃₉N₄O₄S

MW 527.7

InChIKey BKQCTMOROFZQNH-YPUPKXGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3

logP 3.3292

PSA 122.81

MR 154.163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.34519

PM7_Total_Energy_ev -6063.2532

PM7_Electronic_Energy_ev -60595.12297

PM7_Dipole_Debye 28.26025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.503

PM7_LUMO_Energy_ev -3.543

PM7_COSMO_Area_square_ang 539.48

PM7_COSMO_Volue_cubic_ang 655.4

PM7_Electron_Affinity_ev 3.543

PM7_Ionization_Energy_ev 10.503

PM7_Energy_Gap_ev 6.96

PM7_Global_Hardness_ev 3.48

PM7_Global_Softness_ev 0.28735632183908044

PM7_Chemical_Potential_ev -7.023

PM7_Electronigativity_ev 7.023

PM7_Back_Donation_Energy_ev -0.87

PM7_Electrophilicity_ev 7.086570258620689

OPENEYE_Name [1,1-dimethyl-2-[[(1~{R})-1-[(1~{S})-1-methylsulfonylspiro[indoline-3,4'-piperidine]-1'-carbonyl]-4-phenyl-butyl]amino]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CCCC(C(=O)N2CCC3(c4ccccc4N(C3)S(=O)(=O)C)CC2)NC(=O)C(C)(C)[NH3+]

Canonical_SMILES O=C([C@H](NC(=O)C([NH3+])(C)C)CCCc1ccccc1)N1CC[C@]2(CC1)CN(c1c2cccc1)S(=O)(=O)C

InChI 1/C28H38N4O4S/c1-27(2,29)26(34)30-23(14-9-12-21-10-5-4-6-11-21)25(33)31-18-16-28(17-19-31)20-32(37(3,35)36)24-15-8-7-13-22(24)28/h4-8,10-11,13,15,23H,9,12,14,16-20,29H2,1-3H3,(H,30,34)/p+1/fC28H39N4O4S/h29-30H/q+1

InChI_3D 1S/C28H38N4O4S/c1-27(2,29)26(34)30-23(14-9-12-21-10-5-4-6-11-21)25(33)31-18-16-28(17-19-31)20-32(37(3,35)36)24-15-8-7-13-22(24)28/h4-8,10-11,13,15,23H,9,12,14,16-20,29H2,1-3H3,(H,30,34)/p+1/t23-/m1/s1

AuxInfo 1/1/N:21,22,23,1,3,4,2,5,25,7,8,24,6,26,9,15,16,17,18,19,11,10,27,12,13,14,28,20,31,32,30,29,33,34,35,36,37/E:(1,2)(5,6)(10,11)(16,17)(18,19)(35,36)/F:m/E:m/CRV:37.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s15;s16;;s10s15s16s19;;;;s11;s24;s25;s13s26;s14s21s22;s12s19;s13s17s18;s28;s14s27;d13;d14;;;s23s29d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;s31;s32;s31;/rC:;2.3425,11.1991,0;-.8675,.4975,0;.8675,.4975,0;3.3206,11.407,0;2.0335,10.2481,0;-.8675,1.5027,0;.8675,1.5027,0;3.9898,10.6639,0;2.7026,9.5049,0;0,2.0104,0;3.6808,9.7128,0;0,7.0104,0;-1.5,6.8764,0;2.5981,7.5104,0;1.732,9.0104,0;1.732,7.0104,0;.866,8.5104,0;3.5116,8.1037,0;2.5981,8.5104,0;-2.5,5.8764,0;-2.5,7.8764,0;6.1698,8.6378,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-2.5,6.8764,0;4.1808,8.8468,0;.866,7.5104,0;-3.5,6.8764,0;-1,6.0104,0;-.866,7.5104,0;-1,7.7425,0;5.2798,9.7368,0;5.0707,7.7478,0;5.1753,8.7423,0;0,-.5,0;2.0079,11.5707,0;-1.3001,.2469,0;1.3001,.2469,0;3.4751,11.8826,0;1.5444,10.1441,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4788,10.7678,0;2.7691,7.0406,0;3.0905,7.5972,0;2.0534,9.3934,0;1.4107,9.3934,0;1.4107,6.6274,0;2.0534,6.6274,0;.695,8.9802,0;.3736,8.4236,0;3.2616,7.6707,0;3.9161,7.8098,0;-2,5.8764,0;-3,5.8764,0;-2.5,5.3764,0;-3,7.8764,0;-2,7.8764,0;-2.5,8.3764,0;6.1175,8.1405,0;6.2221,9.135,0;6.6671,8.5855,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-3.5,6.3764,0;-3.5,7.3764,0;-1.25,5.5774,0;-4,6.8764,0;

Duplicates CHEMBL107751_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107751_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107751_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107751_p7.sdf

Formula	C₂₈H₃₉N₄O₄S
MW	527.7
InChIKey	BKQCTMOROFZQNH-YPUPKXGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3
logP	3.3292
PSA	122.81
MR	154.163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.34519
PM7_Total_Energy_ev	-6063.2532
PM7_Electronic_Energy_ev	-60595.12297
PM7_Dipole_Debye	28.26025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.503
PM7_LUMO_Energy_ev	-3.543
PM7_COSMO_Area_square_ang	539.48
PM7_COSMO_Volue_cubic_ang	655.4
PM7_Electron_Affinity_ev	3.543
PM7_Ionization_Energy_ev	10.503
PM7_Energy_Gap_ev	6.96
PM7_Global_Hardness_ev	3.48
PM7_Global_Softness_ev	0.28735632183908044
PM7_Chemical_Potential_ev	-7.023
PM7_Electronigativity_ev	7.023
PM7_Back_Donation_Energy_ev	-0.87
PM7_Electrophilicity_ev	7.086570258620689
OPENEYE_Name	[1,1-dimethyl-2-[[(1~{R})-1-[(1~{S})-1-methylsulfonylspiro[indoline-3,4'-piperidine]-1'-carbonyl]-4-phenyl-butyl]amino]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CCCC(C(=O)N2CCC3(c4ccccc4N(C3)S(=O)(=O)C)CC2)NC(=O)C(C)(C)[NH3+]
Canonical_SMILES	O=C([C@H](NC(=O)C([NH3+])(C)C)CCCc1ccccc1)N1CC[C@]2(CC1)CN(c1c2cccc1)S(=O)(=O)C
InChI	1/C28H38N4O4S/c1-27(2,29)26(34)30-23(14-9-12-21-10-5-4-6-11-21)25(33)31-18-16-28(17-19-31)20-32(37(3,35)36)24-15-8-7-13-22(24)28/h4-8,10-11,13,15,23H,9,12,14,16-20,29H2,1-3H3,(H,30,34)/p+1/fC28H39N4O4S/h29-30H/q+1
InChI_3D	1S/C28H38N4O4S/c1-27(2,29)26(34)30-23(14-9-12-21-10-5-4-6-11-21)25(33)31-18-16-28(17-19-31)20-32(37(3,35)36)24-15-8-7-13-22(24)28/h4-8,10-11,13,15,23H,9,12,14,16-20,29H2,1-3H3,(H,30,34)/p+1/t23-/m1/s1
AuxInfo	1/1/N:21,22,23,1,3,4,2,5,25,7,8,24,6,26,9,15,16,17,18,19,11,10,27,12,13,14,28,20,31,32,30,29,33,34,35,36,37/E:(1,2)(5,6)(10,11)(16,17)(18,19)(35,36)/F:m/E:m/CRV:37.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s15;s16;;s10s15s16s19;;;;s11;s24;s25;s13s26;s14s21s22;s12s19;s13s17s18;s28;s14s27;d13;d14;;;s23s29d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;s31;s32;s31;/rC:;2.3425,11.1991,0;-.8675,.4975,0;.8675,.4975,0;3.3206,11.407,0;2.0335,10.2481,0;-.8675,1.5027,0;.8675,1.5027,0;3.9898,10.6639,0;2.7026,9.5049,0;0,2.0104,0;3.6808,9.7128,0;0,7.0104,0;-1.5,6.8764,0;2.5981,7.5104,0;1.732,9.0104,0;1.732,7.0104,0;.866,8.5104,0;3.5116,8.1037,0;2.5981,8.5104,0;-2.5,5.8764,0;-2.5,7.8764,0;6.1698,8.6378,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-2.5,6.8764,0;4.1808,8.8468,0;.866,7.5104,0;-3.5,6.8764,0;-1,6.0104,0;-.866,7.5104,0;-1,7.7425,0;5.2798,9.7368,0;5.0707,7.7478,0;5.1753,8.7423,0;0,-.5,0;2.0079,11.5707,0;-1.3001,.2469,0;1.3001,.2469,0;3.4751,11.8826,0;1.5444,10.1441,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4788,10.7678,0;2.7691,7.0406,0;3.0905,7.5972,0;2.0534,9.3934,0;1.4107,9.3934,0;1.4107,6.6274,0;2.0534,6.6274,0;.695,8.9802,0;.3736,8.4236,0;3.2616,7.6707,0;3.9161,7.8098,0;-2,5.8764,0;-3,5.8764,0;-2.5,5.3764,0;-3,7.8764,0;-2,7.8764,0;-2.5,8.3764,0;6.1175,8.1405,0;6.2221,9.135,0;6.6671,8.5855,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-3.5,6.3764,0;-3.5,7.3764,0;-1.25,5.5774,0;-4,6.8764,0;
Duplicates	CHEMBL107751_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107751_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107751_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107751_p7.sdf