CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199469_p0 (2542439)

Formula C₄₀H₆₅N₉O₁₁S₃

MW 944.19

InChIKey FPEJQSJLFWHFSH-GUAIGCFHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 63

Number_Rings 3

Number_Bonds 130

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 20

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP 6.96

logP 8.5516

PSA 323.77

MR 245.644

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -464.39185

PM7_Total_Energy_ev -11247.44516

PM7_Electronic_Energy_ev -157338.90112

PM7_Dipole_Debye 9.08705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 782.02

PM7_COSMO_Volue_cubic_ang 1149.39

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 3.1670890736342043

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{R})-4-[bis(~{tert}-butoxycarbonylamino)methyleneamino]-1-[2-[[4-[[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]carbamoyl]-1-piperidyl]sulfonyl]ethylcarbamoyl]butyl]carbamate

SMILES c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)S(=O)(=O)CCNC(=O)C(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@@H](C(=O)NCCS(=O)(=O)N1CC[C@H](CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C

InChI 1/C40H65N9O11S3/c1-37(2,3)27-22-43-28(57-27)24-61-29-23-44-33(62-29)46-30(50)25-15-19-49(20-16-25)63(55,56)21-18-41-31(51)26(45-34(52)58-38(4,5)6)14-13-17-42-32(47-35(53)59-39(7,8)9)48-36(54)60-40(10,11)12/h22-23,25-26H,13-21,24H2,1-12H3,(H,41,51)(H,45,52)(H,44,46,50)(H2,42,47,48,53,54)/f/h41,45-48H

InChI_3D 1S/C40H65N9O11S3/c1-37(2,3)27-22-43-28(57-27)24-61-29-23-44-33(62-29)46-30(50)25-15-19-49(20-16-25)63(55,56)21-18-41-31(51)26(45-34(52)58-38(4,5)6)14-13-17-42-32(47-35(53)59-39(7,8)9)48-36(54)60-40(10,11)12/h22-23,25-26H,13-21,24H2,1-12H3,(H,41,51)(H,45,52)(H,44,46,50)(H2,42,47,48,53,54)/t26-/m1/s1

AuxInfo 1/1/N:18,19,20,27,28,29,21,22,23,24,25,26,31,32,13,14,33,34,15,16,35,1,2,30,17,36,3,5,4,7,8,9,6,12,10,11,37,40,38,39,46,43,41,42,49,45,47,48,44,50,51,54,52,53,55,56,57,60,58,59,62,61,63/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(15,16)(19,20)(35,36)(39,40)(47,48)(53,54)(55,56)(59,60)/F:m/E:m/CRV:63.6/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;;;s13;s14;s7s13s14;;;;;;;;;;;;;s5;;s31;s31;;s34;s8s32;s3s18s19s20;s21s22s23;s24s25s26;s27s28s29;s1d5;s2d6;d9s33;s15s16;s6s7;s8s34;s9s10;s9s11;s12s36;d7;d8;d10;d11;d12;;;s3s5;s10s38;s11s39;s12s40;s4s6;s4s30;s35s44d55d56;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s45;s46;s47;s48;s49;/rC:3.7671,-7.1233,0;1.5469,-3.9772,0;4.7287,-6.8489,0;2.3127,-3.3341,0;3.8285,-5.5026,0;.9412,-2.4727,0;.642,-.7667,0;-.866,6.5104,0;-1.7321,12.0104,0;-3.4641,12.0104,0;-.866,13.5104,0;.634,8.3764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;-6.0622,12.5104,0;-5.6962,11.1444,0;-4.6962,12.8764,0;.866,15.5104,0;.5,14.1444,0;-.5,15.8764,0;2.634,10.1085,0;1.2679,9.7425,0;3,8.7425,0;3.5554,-4.5406,0;-.866,9.5104,0;-.866,8.5104,0;-.866,10.5104,0;0,5.0104,0;0,4.0104,0;-.866,7.5104,0;5.514,-7.4681,0;-5.1962,12.0104,0;0,15.0104,0;2.134,9.2425,0;3.2104,-6.2909,0;.6988,-3.4446,0;-.866,11.5104,0;0,2.0104,0;.2991,-1.706,0;0,6.0104,0;-2.5981,11.5104,0;-1.7321,13.0104,0;.134,7.5104,0;1.627,-.594,0;-1.7321,6.0104,0;-3.4641,13.0104,0;0,13.0104,0;.134,9.2425,0;1,3.0104,0;-1,3.0104,0;4.7711,-5.8496,0;-4.3301,11.5104,0;-.866,14.5104,0;1.634,8.3764,0;1.9433,-2.4046,0;3.2823,-3.5786,0;0,3.0104,0;3.5948,-7.5927,0;1.5812,-4.476,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.5023,-7.9438,0;5.2876,-8.5629,0;4.5854,-8.646,0;6.5258,-6.9923,0;5.7405,-6.3732,0;6.4427,-6.2901,0;5.9898,-8.4798,0;6.6089,-7.6945,0;6.692,-8.3967,0;-5.8122,12.9434,0;-6.3122,12.0774,0;-6.4952,12.7604,0;-6.1292,11.3944,0;-5.2631,10.8944,0;-5.9462,10.7114,0;-4.2631,12.6264,0;-5.1292,13.1264,0;-4.4462,13.3094,0;.616,15.9434,0;1.116,15.0774,0;1.299,15.7604,0;.933,14.3944,0;.067,13.8944,0;.75,13.7114,0;-.933,15.6264,0;-.067,16.1264,0;-.75,16.3094,0;3.067,9.8585,0;2.884,10.5415,0;2.201,10.3585,0;1.5179,10.1755,0;1.0179,9.3094,0;.8349,9.9925,0;2.75,8.3094,0;3.25,9.1755,0;3.433,8.4925,0;4.0364,-4.4041,0;3.0744,-4.6771,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;-1.366,7.5104,0;-.1934,-1.7924,0;.433,6.2604,0;-2.5981,11.0104,0;-2.1651,13.2604,0;.384,7.0774,0;

Duplicates CHEMBL5199469_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199469_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199469_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199469_p0.sdf

Formula	C₄₀H₆₅N₉O₁₁S₃
MW	944.19
InChIKey	FPEJQSJLFWHFSH-GUAIGCFHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	63
Number_Rings	3
Number_Bonds	130
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	20
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	6.96
logP	8.5516
PSA	323.77
MR	245.644
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-464.39185
PM7_Total_Energy_ev	-11247.44516
PM7_Electronic_Energy_ev	-157338.90112
PM7_Dipole_Debye	9.08705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	782.02
PM7_COSMO_Volue_cubic_ang	1149.39
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	3.1670890736342043
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R})-4-[bis(~{tert}-butoxycarbonylamino)methyleneamino]-1-[2-[[4-[[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]carbamoyl]-1-piperidyl]sulfonyl]ethylcarbamoyl]butyl]carbamate
SMILES	c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)S(=O)(=O)CCNC(=O)C(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@@H](C(=O)NCCS(=O)(=O)N1CC[C@H](CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI	1/C40H65N9O11S3/c1-37(2,3)27-22-43-28(57-27)24-61-29-23-44-33(62-29)46-30(50)25-15-19-49(20-16-25)63(55,56)21-18-41-31(51)26(45-34(52)58-38(4,5)6)14-13-17-42-32(47-35(53)59-39(7,8)9)48-36(54)60-40(10,11)12/h22-23,25-26H,13-21,24H2,1-12H3,(H,41,51)(H,45,52)(H,44,46,50)(H2,42,47,48,53,54)/f/h41,45-48H
InChI_3D	1S/C40H65N9O11S3/c1-37(2,3)27-22-43-28(57-27)24-61-29-23-44-33(62-29)46-30(50)25-15-19-49(20-16-25)63(55,56)21-18-41-31(51)26(45-34(52)58-38(4,5)6)14-13-17-42-32(47-35(53)59-39(7,8)9)48-36(54)60-40(10,11)12/h22-23,25-26H,13-21,24H2,1-12H3,(H,41,51)(H,45,52)(H,44,46,50)(H2,42,47,48,53,54)/t26-/m1/s1
AuxInfo	1/1/N:18,19,20,27,28,29,21,22,23,24,25,26,31,32,13,14,33,34,15,16,35,1,2,30,17,36,3,5,4,7,8,9,6,12,10,11,37,40,38,39,46,43,41,42,49,45,47,48,44,50,51,54,52,53,55,56,57,60,58,59,62,61,63/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(15,16)(19,20)(35,36)(39,40)(47,48)(53,54)(55,56)(59,60)/F:m/E:m/CRV:63.6/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;;;s13;s14;s7s13s14;;;;;;;;;;;;;s5;;s31;s31;;s34;s8s32;s3s18s19s20;s21s22s23;s24s25s26;s27s28s29;s1d5;s2d6;d9s33;s15s16;s6s7;s8s34;s9s10;s9s11;s12s36;d7;d8;d10;d11;d12;;;s3s5;s10s38;s11s39;s12s40;s4s6;s4s30;s35s44d55d56;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s45;s46;s47;s48;s49;/rC:3.7671,-7.1233,0;1.5469,-3.9772,0;4.7287,-6.8489,0;2.3127,-3.3341,0;3.8285,-5.5026,0;.9412,-2.4727,0;.642,-.7667,0;-.866,6.5104,0;-1.7321,12.0104,0;-3.4641,12.0104,0;-.866,13.5104,0;.634,8.3764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;-6.0622,12.5104,0;-5.6962,11.1444,0;-4.6962,12.8764,0;.866,15.5104,0;.5,14.1444,0;-.5,15.8764,0;2.634,10.1085,0;1.2679,9.7425,0;3,8.7425,0;3.5554,-4.5406,0;-.866,9.5104,0;-.866,8.5104,0;-.866,10.5104,0;0,5.0104,0;0,4.0104,0;-.866,7.5104,0;5.514,-7.4681,0;-5.1962,12.0104,0;0,15.0104,0;2.134,9.2425,0;3.2104,-6.2909,0;.6988,-3.4446,0;-.866,11.5104,0;0,2.0104,0;.2991,-1.706,0;0,6.0104,0;-2.5981,11.5104,0;-1.7321,13.0104,0;.134,7.5104,0;1.627,-.594,0;-1.7321,6.0104,0;-3.4641,13.0104,0;0,13.0104,0;.134,9.2425,0;1,3.0104,0;-1,3.0104,0;4.7711,-5.8496,0;-4.3301,11.5104,0;-.866,14.5104,0;1.634,8.3764,0;1.9433,-2.4046,0;3.2823,-3.5786,0;0,3.0104,0;3.5948,-7.5927,0;1.5812,-4.476,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.5023,-7.9438,0;5.2876,-8.5629,0;4.5854,-8.646,0;6.5258,-6.9923,0;5.7405,-6.3732,0;6.4427,-6.2901,0;5.9898,-8.4798,0;6.6089,-7.6945,0;6.692,-8.3967,0;-5.8122,12.9434,0;-6.3122,12.0774,0;-6.4952,12.7604,0;-6.1292,11.3944,0;-5.2631,10.8944,0;-5.9462,10.7114,0;-4.2631,12.6264,0;-5.1292,13.1264,0;-4.4462,13.3094,0;.616,15.9434,0;1.116,15.0774,0;1.299,15.7604,0;.933,14.3944,0;.067,13.8944,0;.75,13.7114,0;-.933,15.6264,0;-.067,16.1264,0;-.75,16.3094,0;3.067,9.8585,0;2.884,10.5415,0;2.201,10.3585,0;1.5179,10.1755,0;1.0179,9.3094,0;.8349,9.9925,0;2.75,8.3094,0;3.25,9.1755,0;3.433,8.4925,0;4.0364,-4.4041,0;3.0744,-4.6771,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;-1.366,7.5104,0;-.1934,-1.7924,0;.433,6.2604,0;-2.5981,11.0104,0;-2.1651,13.2604,0;.384,7.0774,0;
Duplicates	CHEMBL5199469_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199469_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199469_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199469_p0.sdf